Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8708. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Pr oduct_endo\aoz15_endo_product_from_IRC_B3LYP_level.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60031 -0.67072 1.46969 C -0.72392 -1.30238 0.09894 C -0.72391 1.30237 0.09899 C -0.6003 0.67066 1.46972 C -2.04028 -0.77324 -0.53636 H -2.15658 -1.16535 -1.56046 H -2.90164 -1.15586 0.03938 C -2.04028 0.77328 -0.53632 H -2.15661 1.16545 -1.56039 H -2.90162 1.15586 0.03947 H -0.70691 2.40844 0.14468 H -0.70695 -2.40844 0.14458 C 0.42769 0.77935 -0.80261 H 0.40478 1.23378 -1.81081 C 0.42769 -0.77933 -0.80263 H 0.40482 -1.23374 -1.81084 H -0.52215 -1.30963 2.33465 H -0.52213 1.30953 2.33471 O 1.72245 1.15208 -0.28328 O 1.72243 -1.15208 -0.28327 C 2.32541 0. 0.33503 H 3.38831 -0.00001 0.0585 H 2.10703 0. 1.41224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,4) 1.3414 estimate D2E/DX2 ! ! R3 R(1,17) 1.0782 estimate D2E/DX2 ! ! R4 R(2,5) 1.5545 estimate D2E/DX2 ! ! R5 R(2,12) 1.1071 estimate D2E/DX2 ! ! R6 R(2,15) 1.5533 estimate D2E/DX2 ! ! R7 R(3,4) 1.5143 estimate D2E/DX2 ! ! R8 R(3,8) 1.5545 estimate D2E/DX2 ! ! R9 R(3,11) 1.1071 estimate D2E/DX2 ! ! R10 R(3,13) 1.5533 estimate D2E/DX2 ! ! R11 R(4,18) 1.0782 estimate D2E/DX2 ! ! R12 R(5,6) 1.1027 estimate D2E/DX2 ! ! R13 R(5,7) 1.1044 estimate D2E/DX2 ! ! R14 R(5,8) 1.5465 estimate D2E/DX2 ! ! R15 R(8,9) 1.1027 estimate D2E/DX2 ! ! R16 R(8,10) 1.1044 estimate D2E/DX2 ! ! R17 R(13,14) 1.1061 estimate D2E/DX2 ! ! R18 R(13,15) 1.5587 estimate D2E/DX2 ! ! R19 R(13,19) 1.444 estimate D2E/DX2 ! ! R20 R(15,16) 1.1061 estimate D2E/DX2 ! ! R21 R(15,20) 1.444 estimate D2E/DX2 ! ! R22 R(19,21) 1.4398 estimate D2E/DX2 ! ! R23 R(20,21) 1.4399 estimate D2E/DX2 ! ! R24 R(21,22) 1.0983 estimate D2E/DX2 ! ! R25 R(21,23) 1.0991 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6539 estimate D2E/DX2 ! ! A2 A(2,1,17) 119.0067 estimate D2E/DX2 ! ! A3 A(4,1,17) 126.3393 estimate D2E/DX2 ! ! A4 A(1,2,5) 107.2823 estimate D2E/DX2 ! ! A5 A(1,2,12) 112.2189 estimate D2E/DX2 ! ! A6 A(1,2,15) 108.9301 estimate D2E/DX2 ! ! A7 A(5,2,12) 111.7091 estimate D2E/DX2 ! ! A8 A(5,2,15) 106.0217 estimate D2E/DX2 ! ! A9 A(12,2,15) 110.425 estimate D2E/DX2 ! ! A10 A(4,3,8) 107.2817 estimate D2E/DX2 ! ! A11 A(4,3,11) 112.2188 estimate D2E/DX2 ! ! A12 A(4,3,13) 108.9307 estimate D2E/DX2 ! ! A13 A(8,3,11) 111.7095 estimate D2E/DX2 ! ! A14 A(8,3,13) 106.0217 estimate D2E/DX2 ! ! A15 A(11,3,13) 110.4247 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6539 estimate D2E/DX2 ! ! A17 A(1,4,18) 126.3394 estimate D2E/DX2 ! ! A18 A(3,4,18) 119.0067 estimate D2E/DX2 ! ! A19 A(2,5,6) 110.3538 estimate D2E/DX2 ! ! A20 A(2,5,7) 109.2361 estimate D2E/DX2 ! ! A21 A(2,5,8) 109.9001 estimate D2E/DX2 ! ! A22 A(6,5,7) 106.1818 estimate D2E/DX2 ! ! A23 A(6,5,8) 110.8301 estimate D2E/DX2 ! ! A24 A(7,5,8) 110.2681 estimate D2E/DX2 ! ! A25 A(3,8,5) 109.8999 estimate D2E/DX2 ! ! A26 A(3,8,9) 110.3543 estimate D2E/DX2 ! ! A27 A(3,8,10) 109.2359 estimate D2E/DX2 ! ! A28 A(5,8,9) 110.8303 estimate D2E/DX2 ! ! A29 A(5,8,10) 110.268 estimate D2E/DX2 ! ! A30 A(9,8,10) 106.1816 estimate D2E/DX2 ! ! A31 A(3,13,14) 112.0478 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.6782 estimate D2E/DX2 ! ! A33 A(3,13,19) 111.661 estimate D2E/DX2 ! ! A34 A(14,13,15) 114.2569 estimate D2E/DX2 ! ! A35 A(14,13,19) 103.9059 estimate D2E/DX2 ! ! A36 A(15,13,19) 104.9594 estimate D2E/DX2 ! ! A37 A(2,15,13) 109.6782 estimate D2E/DX2 ! ! A38 A(2,15,16) 112.0483 estimate D2E/DX2 ! ! A39 A(2,15,20) 111.66 estimate D2E/DX2 ! ! A40 A(13,15,16) 114.2568 estimate D2E/DX2 ! ! A41 A(13,15,20) 104.9596 estimate D2E/DX2 ! ! A42 A(16,15,20) 103.906 estimate D2E/DX2 ! ! A43 A(13,19,21) 108.869 estimate D2E/DX2 ! ! A44 A(15,20,21) 108.869 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2865 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.2871 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7346 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.2873 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7339 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0435 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -57.6541 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.2841 estimate D2E/DX2 ! ! D3 D(4,1,2,15) 56.6943 estimate D2E/DX2 ! ! D4 D(17,1,2,5) 122.3557 estimate D2E/DX2 ! ! D5 D(17,1,2,12) -0.7061 estimate D2E/DX2 ! ! D6 D(17,1,2,15) -123.2959 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0003 estimate D2E/DX2 ! ! D8 D(2,1,4,18) -179.989 estimate D2E/DX2 ! ! D9 D(17,1,4,3) 179.989 estimate D2E/DX2 ! ! D10 D(17,1,4,18) 0.0004 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 177.268 estimate D2E/DX2 ! ! D12 D(1,2,5,7) -66.3552 estimate D2E/DX2 ! ! D13 D(1,2,5,8) 54.7436 estimate D2E/DX2 ! ! D14 D(12,2,5,6) -59.3562 estimate D2E/DX2 ! ! D15 D(12,2,5,7) 57.0206 estimate D2E/DX2 ! ! D16 D(12,2,5,8) 178.1194 estimate D2E/DX2 ! ! D17 D(15,2,5,6) 60.9837 estimate D2E/DX2 ! ! D18 D(15,2,5,7) 177.3605 estimate D2E/DX2 ! ! D19 D(15,2,5,8) -61.5408 estimate D2E/DX2 ! ! D20 D(1,2,15,13) -53.7733 estimate D2E/DX2 ! ! D21 D(1,2,15,16) 178.2331 estimate D2E/DX2 ! ! D22 D(1,2,15,20) 62.1396 estimate D2E/DX2 ! ! D23 D(5,2,15,13) 61.3927 estimate D2E/DX2 ! ! D24 D(5,2,15,16) -66.6009 estimate D2E/DX2 ! ! D25 D(5,2,15,20) 177.3056 estimate D2E/DX2 ! ! D26 D(12,2,15,13) -177.4362 estimate D2E/DX2 ! ! D27 D(12,2,15,16) 54.5702 estimate D2E/DX2 ! ! D28 D(12,2,15,20) -61.5233 estimate D2E/DX2 ! ! D29 D(8,3,4,1) 57.6549 estimate D2E/DX2 ! ! D30 D(8,3,4,18) -122.3555 estimate D2E/DX2 ! ! D31 D(11,3,4,1) -179.2833 estimate D2E/DX2 ! ! D32 D(11,3,4,18) 0.7063 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -56.6935 estimate D2E/DX2 ! ! D34 D(13,3,4,18) 123.2961 estimate D2E/DX2 ! ! D35 D(4,3,8,5) -54.7452 estimate D2E/DX2 ! ! D36 D(4,3,8,9) -177.2701 estimate D2E/DX2 ! ! D37 D(4,3,8,10) 66.3531 estimate D2E/DX2 ! ! D38 D(11,3,8,5) -178.1208 estimate D2E/DX2 ! ! D39 D(11,3,8,9) 59.3543 estimate D2E/DX2 ! ! D40 D(11,3,8,10) -57.0225 estimate D2E/DX2 ! ! D41 D(13,3,8,5) 61.5395 estimate D2E/DX2 ! ! D42 D(13,3,8,9) -60.9854 estimate D2E/DX2 ! ! D43 D(13,3,8,10) -177.3622 estimate D2E/DX2 ! ! D44 D(4,3,13,14) -178.2351 estimate D2E/DX2 ! ! D45 D(4,3,13,15) 53.7716 estimate D2E/DX2 ! ! D46 D(4,3,13,19) -62.1416 estimate D2E/DX2 ! ! D47 D(8,3,13,14) 66.5993 estimate D2E/DX2 ! ! D48 D(8,3,13,15) -61.394 estimate D2E/DX2 ! ! D49 D(8,3,13,19) -177.3072 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -54.5721 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 177.4346 estimate D2E/DX2 ! ! D52 D(11,3,13,19) 61.5214 estimate D2E/DX2 ! ! D53 D(2,5,8,3) 0.001 estimate D2E/DX2 ! ! D54 D(2,5,8,9) 122.2439 estimate D2E/DX2 ! ! D55 D(2,5,8,10) -120.4753 estimate D2E/DX2 ! ! D56 D(6,5,8,3) -122.2412 estimate D2E/DX2 ! ! D57 D(6,5,8,9) 0.0016 estimate D2E/DX2 ! ! D58 D(6,5,8,10) 117.2824 estimate D2E/DX2 ! ! D59 D(7,5,8,3) 120.4778 estimate D2E/DX2 ! ! D60 D(7,5,8,9) -117.2793 estimate D2E/DX2 ! ! D61 D(7,5,8,10) 0.0015 estimate D2E/DX2 ! ! D62 D(3,13,15,2) 0.0011 estimate D2E/DX2 ! ! D63 D(3,13,15,16) 126.7583 estimate D2E/DX2 ! ! D64 D(3,13,15,20) -120.0848 estimate D2E/DX2 ! ! D65 D(14,13,15,2) -126.7554 estimate D2E/DX2 ! ! D66 D(14,13,15,16) 0.0018 estimate D2E/DX2 ! ! D67 D(14,13,15,20) 113.1587 estimate D2E/DX2 ! ! D68 D(19,13,15,2) 120.0879 estimate D2E/DX2 ! ! D69 D(19,13,15,16) -113.1549 estimate D2E/DX2 ! ! D70 D(19,13,15,20) 0.0021 estimate D2E/DX2 ! ! D71 D(3,13,19,21) 103.9001 estimate D2E/DX2 ! ! D72 D(14,13,19,21) -135.1408 estimate D2E/DX2 ! ! D73 D(15,13,19,21) -14.8605 estimate D2E/DX2 ! ! D74 D(2,15,20,21) -103.9032 estimate D2E/DX2 ! ! D75 D(13,15,20,21) 14.857 estimate D2E/DX2 ! ! D76 D(16,15,20,21) 135.1374 estimate D2E/DX2 ! ! D77 D(13,19,21,20) 24.3964 estimate D2E/DX2 ! ! D78 D(13,19,21,22) 138.9258 estimate D2E/DX2 ! ! D79 D(13,19,21,23) -94.1928 estimate D2E/DX2 ! ! D80 D(15,20,21,19) -24.3949 estimate D2E/DX2 ! ! D81 D(15,20,21,22) -138.9242 estimate D2E/DX2 ! ! D82 D(15,20,21,23) 94.1947 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 -0.600308 -0.670716 1.469691 2 6 0 -0.723923 -1.302377 0.098936 3 6 0 -0.723906 1.302373 0.098989 4 6 0 -0.600303 0.670656 1.469718 5 6 0 -2.040285 -0.773243 -0.536364 6 1 0 -2.156584 -1.165347 -1.560459 7 1 0 -2.901641 -1.155855 0.039379 8 6 0 -2.040283 0.773282 -0.536319 9 1 0 -2.156610 1.165449 -1.560386 10 1 0 -2.901624 1.155860 0.039470 11 1 0 -0.706911 2.408435 0.144676 12 1 0 -0.706951 -2.408441 0.144578 13 6 0 0.427685 0.779345 -0.802609 14 1 0 0.404784 1.233783 -1.810809 15 6 0 0.427685 -0.779328 -0.802628 16 1 0 0.404815 -1.233740 -1.810839 17 1 0 -0.522145 -1.309629 2.334654 18 1 0 -0.522130 1.309534 2.334705 19 8 0 1.722447 1.152076 -0.283284 20 8 0 1.722429 -1.152078 -0.283265 21 6 0 2.325412 0.000001 0.335034 22 1 0 3.388313 -0.000007 0.058503 23 1 0 2.107028 0.000004 1.412242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514347 0.000000 3 C 2.405656 2.604750 0.000000 4 C 1.341372 2.405657 1.514345 0.000000 5 C 2.471498 1.554477 2.538643 2.860552 0.000000 6 H 3.442160 2.196562 3.300905 3.869740 1.102743 7 H 2.752687 2.183454 3.284656 3.267747 1.104448 8 C 2.860548 2.538644 1.554478 2.471489 1.546525 9 H 3.869747 3.300925 2.196569 3.442157 2.195605 10 H 3.267716 3.284638 2.183452 2.752655 2.189732 11 H 3.353834 3.711133 1.107136 2.187916 3.516358 12 H 2.187918 1.107135 3.711133 3.353835 2.217055 13 C 2.884925 2.544121 1.553254 2.496406 2.927848 14 H 3.924157 3.369453 2.219454 3.476948 3.410385 15 C 2.496397 1.553254 2.544121 2.884921 2.482299 16 H 3.476945 2.219460 3.369469 3.924161 2.795507 17 H 1.078184 2.244817 3.444047 2.162349 3.291687 18 H 2.162349 3.444047 2.244814 1.078183 3.858211 19 O 3.433756 3.486425 2.480598 2.949568 4.234271 20 O 2.949521 2.480586 3.486403 3.433714 3.790197 21 C 3.208917 3.324210 3.324189 3.208909 4.518468 22 H 4.283737 4.313732 4.313720 4.283734 5.515563 23 H 2.789773 3.381605 3.381566 2.789752 4.647062 6 7 8 9 10 6 H 0.000000 7 H 1.764846 0.000000 8 C 2.195603 2.189734 0.000000 9 H 2.330796 2.915951 1.102742 0.000000 10 H 2.915966 2.311715 1.104449 1.764845 0.000000 11 H 4.216747 4.187134 2.217061 2.560054 2.529185 12 H 2.560053 2.529170 3.516356 4.216765 4.187109 13 C 3.321838 3.941872 2.482300 2.720640 3.454730 14 H 3.518395 4.479510 2.795485 2.574514 3.789715 15 C 2.720618 3.454730 2.927863 3.321887 3.941875 16 H 2.574516 3.789726 3.410431 3.518484 4.479550 17 H 4.226596 3.309673 3.858205 4.895797 4.124127 18 H 4.895792 4.124165 3.291676 4.226585 3.309639 19 O 4.695584 5.178112 3.790204 4.083902 4.635323 20 O 4.083888 4.635314 4.234271 4.695627 5.178089 21 C 5.003920 5.361483 4.518463 5.003939 5.361462 22 H 5.892787 6.395301 5.515564 5.892814 6.395287 23 H 5.326667 5.320482 4.647046 5.326668 5.320442 11 12 13 14 15 11 H 0.000000 12 H 4.816876 0.000000 13 C 2.199680 3.513765 0.000000 14 H 2.537636 4.280805 1.106122 0.000000 15 C 3.513762 2.199683 1.558673 2.251570 0.000000 16 H 4.280819 2.537637 2.251569 2.467523 1.106121 17 H 4.319044 2.457229 3.886954 4.951061 3.320532 18 H 2.457225 4.319045 3.320540 4.248552 3.886946 19 O 2.768279 4.331550 1.443965 2.018971 2.382530 20 O 4.331522 2.768282 2.382535 3.124406 1.443968 21 C 3.877083 3.877124 2.345842 3.132997 2.345847 22 H 4.751724 4.751752 3.180286 3.730685 3.180284 23 H 3.914782 3.914851 2.886716 3.848104 2.886728 16 17 18 19 20 16 H 0.000000 17 H 4.248544 0.000000 18 H 4.951061 2.619163 0.000000 19 O 3.124371 4.236955 3.452070 0.000000 20 O 2.018974 3.452019 4.236903 2.304154 0.000000 21 C 3.132983 3.717821 3.717803 1.439847 1.439850 22 H 3.730656 4.710377 4.710367 2.054075 2.054079 23 H 3.848104 3.078723 3.078681 2.085661 2.085654 21 22 23 21 C 0.000000 22 H 1.098284 0.000000 23 H 1.099122 1.863948 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 -0.600308 -0.670716 1.469691 2 6 0 -0.723923 -1.302377 0.098936 3 6 0 -0.723906 1.302373 0.098989 4 6 0 -0.600303 0.670656 1.469718 5 6 0 -2.040285 -0.773243 -0.536364 6 1 0 -2.156584 -1.165347 -1.560459 7 1 0 -2.901641 -1.155855 0.039379 8 6 0 -2.040283 0.773282 -0.536319 9 1 0 -2.156610 1.165449 -1.560386 10 1 0 -2.901624 1.155860 0.039470 11 1 0 -0.706911 2.408435 0.144676 12 1 0 -0.706951 -2.408441 0.144578 13 6 0 0.427685 0.779345 -0.802609 14 1 0 0.404784 1.233783 -1.810809 15 6 0 0.427685 -0.779328 -0.802628 16 1 0 0.404815 -1.233740 -1.810839 17 1 0 -0.522145 -1.309629 2.334654 18 1 0 -0.522130 1.309534 2.334705 19 8 0 1.722447 1.152076 -0.283284 20 8 0 1.722429 -1.152078 -0.283265 21 6 0 2.325412 0.000001 0.335034 22 1 0 3.388313 -0.000007 0.058503 23 1 0 2.107028 0.000004 1.412242 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270276 1.1691521 1.0616823 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134417657843 -1.267469245391 2.777313259512 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 -1.134417657843 -1.267469245391 2.777313259512 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 -1.134417657843 -1.267469245391 2.777313259512 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134417657843 -1.267469245391 2.777313259512 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.368016186387 -2.461135537831 0.186961714229 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 -1.368016186387 -2.461135537831 0.186961714229 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 -1.368016186387 -2.461135537831 0.186961714229 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.368016186387 -2.461135537831 0.186961714229 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.367983926499 2.461128606802 0.187061869714 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 -1.367983926499 2.461128606802 0.187061869714 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 -1.367983926499 2.461128606802 0.187061869714 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.367983926499 2.461128606802 0.187061869714 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.134408139926 1.267356476929 2.777364282118 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 -1.134408139926 1.267356476929 2.777364282118 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 -1.134408139926 1.267356476929 2.777364282118 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.134408139926 1.267356476929 2.777364282118 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.855579830793 -1.461217122238 -1.013581297993 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.855579830793 -1.461217122238 -1.013581297993 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.855579830793 -1.461217122238 -1.013581297993 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.855579830793 -1.461217122238 -1.013581297993 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -4.075353110575 -2.202186291840 -2.948840382051 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -4.075353110575 -2.202186291840 -2.948840382051 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -5.483306793474 -2.184248972902 0.074415294932 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -5.483306793474 -2.184248972902 0.074415294932 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 25 S 6 bf 80 - 80 -3.855575971458 1.461291585422 -1.013496260318 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 C8 Shell 26 SP 3 bf 81 - 84 -3.855575971458 1.461291585422 -1.013496260318 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 C8 Shell 27 SP 1 bf 85 - 88 -3.855575971458 1.461291585422 -1.013496260318 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 28 D 1 bf 89 - 94 -3.855575971458 1.461291585422 -1.013496260318 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -4.075402123062 2.202379819786 -2.948702432043 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -4.075402123062 2.202379819786 -2.948702432043 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.483274548723 2.184259274380 0.074587260011 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -5.483274548723 2.184259274380 0.074587260011 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.335867973739 4.551282871916 0.273397787547 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.335867973739 4.551282871916 0.273397787547 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.335943811591 -4.551293584152 0.273212594386 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.335943811591 -4.551293584152 0.273212594386 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 0.808207653581 1.472748867488 -1.516711432244 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 C13 Shell 38 SP 3 bf 104 - 107 0.808207653581 1.472748867488 -1.516711432244 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 C13 Shell 39 SP 1 bf 108 - 111 0.808207653581 1.472748867488 -1.516711432244 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 0.808207653581 1.472748867488 -1.516711432244 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.764931058885 2.331512233047 -3.421933319419 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.764931058885 2.331512233047 -3.421933319419 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 0.808207573070 -1.472716233235 -1.516747337040 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 44 SP 3 bf 121 - 124 0.808207573070 -1.472716233235 -1.516747337040 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 45 SP 1 bf 125 - 128 0.808207573070 -1.472716233235 -1.516747337040 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 0.808207573070 -1.472716233235 -1.516747337040 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 0.764989512939 -2.331430463551 -3.421990011203 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 0.764989512939 -2.331430463551 -3.421990011203 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.986711027120 -2.474839842169 4.411856444592 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.986711027120 -2.474839842169 4.411856444592 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.986682545940 2.474660925217 4.411952820624 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.986682545940 2.474660925217 4.411952820624 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.254953260101 2.177108311846 -0.535329408283 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.254953260101 2.177108311846 -0.535329408283 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.254953260101 2.177108311846 -0.535329408283 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.254953260101 2.177108311846 -0.535329408283 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.254919126013 -2.177111716146 -0.535293503486 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.254919126013 -2.177111716146 -0.535293503486 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.254919126013 -2.177111716146 -0.535293503486 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.254919126013 -2.177111716146 -0.535293503486 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.394391918308 0.000002046157 0.633122274751 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.394391918308 0.000002046157 0.633122274751 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.394391918308 0.000002046157 0.633122274751 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.394391918308 0.000002046157 0.633122274751 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.402983714678 -0.000013126555 0.110554417498 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.402983714678 -0.000013126555 0.110554417498 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 3.981705966504 0.000007726615 2.668750382904 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 3.981705966504 0.000007726615 2.668750382904 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4237185467 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) = -500.580889086 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 -10.18417 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 0.34320 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 0.74871 Alpha virt. eigenvalues -- 0.79251 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 1.47814 1.48991 1.50926 Alpha virt. eigenvalues -- 1.58538 1.62198 1.64341 1.68479 1.70442 Alpha virt. eigenvalues -- 1.70814 1.71075 1.74901 1.75289 1.76034 Alpha virt. eigenvalues -- 1.80425 1.82723 1.83031 1.86330 1.86758 Alpha virt. eigenvalues -- 1.92185 1.95442 1.96256 1.96590 1.98467 Alpha virt. eigenvalues -- 2.02646 2.03322 2.05964 2.06126 2.10109 Alpha virt. eigenvalues -- 2.10352 2.13538 2.20953 2.22000 2.22768 Alpha virt. eigenvalues -- 2.24045 2.27075 2.29014 2.30067 2.36065 Alpha virt. eigenvalues -- 2.39367 2.40478 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 -- 2.77601 2.84217 2.86887 2.89217 2.92712 Alpha virt. eigenvalues -- 2.97418 3.13483 4.00084 4.17351 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 0.00021 0.00021 0.00100 -0.00005 0.00293 7 3PX 0.00004 0.00002 0.00004 -0.00002 0.00005 8 3PY 0.00008 0.00006 -0.00010 0.00043 0.00226 9 3PZ -0.00007 -0.00018 -0.00053 -0.00039 -0.00102 10 4XX -0.00005 0.00000 -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 0.00005 0.00134 0.00133 17 2S -0.00005 0.00008 0.00020 -0.00024 -0.00047 18 2PX -0.00004 0.00006 -0.00003 -0.00007 0.00021 19 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 20 2PZ -0.00001 0.00001 0.00000 -0.00001 -0.00030 21 3S -0.00014 -0.00001 -0.00135 0.00342 0.00608 22 3PX 0.00016 -0.00036 -0.00021 0.00180 0.00276 23 3PY 0.00000 -0.00016 -0.00075 0.00048 0.00163 24 3PZ 0.00004 -0.00026 -0.00046 -0.00055 -0.00020 25 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 26 4YY -0.00003 0.00002 0.00002 -0.00012 -0.00021 27 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 28 4XY 0.00001 -0.00003 -0.00003 0.00002 0.00008 29 4XZ -0.00002 0.00001 -0.00003 0.00006 0.00006 30 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 31 3 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 32 2S 0.00007 0.00006 0.00020 -0.00024 0.00047 33 2PX 0.00006 0.00004 -0.00003 -0.00007 -0.00021 34 2PY -0.00002 0.00000 -0.00003 0.00004 -0.00002 35 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 36 3S 0.00013 -0.00006 -0.00135 0.00344 -0.00607 37 3PX -0.00027 -0.00029 -0.00021 0.00181 -0.00276 38 3PY 0.00005 0.00015 0.00075 -0.00049 0.00163 39 3PZ -0.00012 -0.00023 -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 0.00002 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 -0.00006 -0.00012 0.00021 47 2S 0.00000 -0.00006 -0.00013 -0.00027 0.00058 48 2PX 0.00004 0.00001 -0.00006 -0.00001 -0.00004 49 2PY 0.00001 0.00004 0.00004 0.00007 0.00006 50 2PZ -0.00002 0.00000 0.00002 0.00016 -0.00024 51 3S -0.00013 0.00026 0.00100 -0.00004 -0.00293 52 3PX -0.00003 0.00003 0.00004 -0.00002 -0.00005 53 3PY 0.00006 -0.00008 0.00010 -0.00044 0.00226 54 3PZ 0.00001 -0.00020 -0.00053 -0.00039 0.00102 55 4XX 0.00004 -0.00002 -0.00011 -0.00009 0.00016 56 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 57 4ZZ 0.00003 -0.00001 -0.00002 -0.00008 0.00015 58 4XY 0.00002 0.00000 0.00001 -0.00007 0.00009 59 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 60 4YZ 0.00000 -0.00001 -0.00003 -0.00003 -0.00008 61 5 C 1S -0.00002 0.00003 -0.00001 -0.00007 -0.00007 62 2S -0.00009 0.00011 -0.00005 -0.00016 -0.00019 63 2PX -0.00003 0.00003 0.00001 -0.00010 -0.00014 64 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00004 65 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 66 3S 0.00057 -0.00058 0.00020 0.00045 0.00042 67 3PX 0.00038 -0.00032 0.00024 0.00040 0.00083 68 3PY 0.00009 0.00006 0.00011 -0.00009 -0.00040 69 3PZ -0.00011 0.00004 -0.00002 -0.00039 -0.00080 70 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 71 4YY -0.00002 0.00004 -0.00002 -0.00005 -0.00008 72 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 73 4XY 0.00000 0.00002 0.00001 -0.00002 0.00003 74 4XZ 0.00001 -0.00001 0.00002 -0.00004 -0.00005 75 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 76 6 H 1S -0.00005 0.00005 -0.00003 -0.00005 -0.00010 77 2S -0.00003 0.00004 0.00000 -0.00036 -0.00049 78 7 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 79 2S 0.00012 -0.00008 0.00009 0.00041 0.00059 80 8 C 1S 0.00003 0.00002 -0.00001 -0.00007 0.00007 81 2S 0.00012 0.00008 -0.00005 -0.00016 0.00019 82 2PX 0.00003 0.00002 0.00001 -0.00011 0.00014 83 2PY 0.00000 -0.00002 0.00002 0.00002 0.00004 84 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 85 3S -0.00073 -0.00036 0.00020 0.00045 -0.00042 86 3PX -0.00047 -0.00018 0.00024 0.00041 -0.00083 87 3PY 0.00007 -0.00009 -0.00011 0.00009 -0.00040 88 3PZ 0.00012 0.00000 -0.00002 -0.00040 0.00080 89 4XX 0.00001 0.00001 0.00003 0.00001 0.00000 90 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00008 91 4ZZ 0.00004 0.00004 -0.00001 -0.00005 0.00008 92 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00003 93 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 94 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 95 9 H 1S 0.00006 0.00003 -0.00003 -0.00005 0.00010 96 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 97 10 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 98 2S -0.00014 -0.00004 0.00009 0.00041 -0.00059 99 11 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 100 2S -0.00004 -0.00005 -0.00021 0.00005 -0.00002 101 12 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 102 2S 0.00002 -0.00006 -0.00021 0.00004 0.00002 103 13 C 1S 0.00001 -0.00001 -0.00021 0.70331 -0.70152 104 2S 0.00011 0.00012 -0.00042 0.03512 -0.03639 105 2PX 0.00027 0.00015 -0.00001 0.00037 -0.00025 106 2PY 0.00010 0.00008 0.00015 -0.00010 -0.00003 107 2PZ 0.00011 0.00005 -0.00003 0.00039 -0.00046 108 3S -0.00170 -0.00085 0.00127 -0.01068 0.02556 109 3PX -0.00142 -0.00049 0.00063 0.00022 0.00001 110 3PY -0.00033 -0.00033 -0.00049 -0.00072 -0.00485 111 3PZ -0.00040 0.00001 0.00088 -0.00160 0.00470 112 4XX 0.00022 0.00010 0.00008 -0.00614 0.00584 113 4YY 0.00010 0.00000 -0.00008 -0.00640 0.00576 114 4ZZ 0.00005 0.00002 -0.00008 -0.00608 0.00568 115 4XY 0.00007 0.00006 -0.00004 0.00005 0.00001 116 4XZ 0.00007 0.00004 0.00013 0.00006 -0.00004 117 4YZ 0.00003 0.00004 -0.00001 -0.00012 -0.00001 118 14 H 1S 0.00009 0.00007 0.00005 -0.00019 -0.00013 119 2S 0.00001 0.00010 0.00024 0.00150 -0.00097 120 15 C 1S -0.00001 0.00000 -0.00021 0.70116 0.70366 121 2S -0.00006 0.00015 -0.00042 0.03501 0.03649 122 2PX -0.00021 0.00023 -0.00001 0.00037 0.00025 123 2PY 0.00007 -0.00011 -0.00015 0.00010 -0.00003 124 2PZ -0.00009 0.00008 -0.00003 0.00039 0.00046 125 3S 0.00134 -0.00135 0.00127 -0.01060 -0.02559 126 3PX 0.00118 -0.00092 0.00063 0.00022 0.00000 127 3PY -0.00020 0.00042 0.00049 0.00073 -0.00485 128 3PZ 0.00038 -0.00012 0.00088 -0.00158 -0.00470 129 4XX -0.00017 0.00017 0.00008 -0.00612 -0.00586 130 4YY -0.00009 0.00003 -0.00008 -0.00638 -0.00578 131 4ZZ -0.00004 0.00003 -0.00008 -0.00606 -0.00570 132 4XY 0.00005 -0.00008 0.00004 -0.00005 0.00001 133 4XZ -0.00005 0.00006 0.00013 0.00006 0.00004 134 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00001 135 16 H 1S -0.00006 0.00009 0.00005 -0.00020 0.00013 136 2S 0.00002 0.00010 0.00024 0.00150 0.00097 137 17 H 1S 0.00001 0.00000 0.00001 0.00009 0.00009 138 2S 0.00001 0.00009 0.00000 0.00027 0.00062 139 18 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 140 2S 0.00002 0.00008 0.00000 0.00027 -0.00062 141 19 O 1S 0.80789 0.57688 -0.00010 -0.00007 0.00018 142 2S 0.02089 0.01497 -0.00015 -0.00012 0.00066 143 2PX -0.00028 -0.00020 -0.00009 0.00008 -0.00006 144 2PY -0.00065 -0.00044 0.00002 0.00000 -0.00002 145 2PZ 0.00009 0.00008 -0.00005 0.00006 0.00001 146 3S 0.01070 0.00761 0.00201 0.00123 -0.00548 147 3PX -0.00039 -0.00012 0.00064 -0.00061 0.00151 148 3PY -0.00027 -0.00036 -0.00003 0.00034 0.00063 149 3PZ -0.00009 -0.00005 0.00033 -0.00035 0.00001 150 4XX -0.00670 -0.00476 -0.00025 -0.00036 0.00055 151 4YY -0.00670 -0.00485 -0.00052 -0.00004 0.00048 152 4ZZ -0.00668 -0.00476 -0.00010 -0.00017 0.00041 153 4XY 0.00001 -0.00001 0.00015 -0.00008 0.00009 154 4XZ -0.00001 -0.00004 -0.00016 -0.00020 0.00026 155 4YZ 0.00003 0.00001 0.00023 0.00000 0.00009 156 20 O 1S -0.57688 0.80789 -0.00010 -0.00006 -0.00018 157 2S -0.01490 0.02095 -0.00015 -0.00012 -0.00066 158 2PX 0.00020 -0.00028 -0.00009 0.00008 0.00006 159 2PY -0.00047 0.00063 -0.00002 0.00000 -0.00002 160 2PZ -0.00006 0.00010 -0.00005 0.00006 -0.00001 161 3S -0.00765 0.01067 0.00201 0.00121 0.00549 162 3PX 0.00032 -0.00024 0.00064 -0.00060 -0.00151 163 3PY -0.00014 0.00043 0.00003 -0.00034 0.00063 164 3PZ 0.00007 -0.00007 0.00033 -0.00035 -0.00001 165 4XX 0.00479 -0.00668 -0.00025 -0.00036 -0.00056 166 4YY 0.00476 -0.00676 -0.00052 -0.00004 -0.00048 167 4ZZ 0.00477 -0.00667 -0.00010 -0.00017 -0.00041 168 4XY 0.00001 0.00001 -0.00015 0.00008 0.00009 169 4XZ 0.00000 -0.00004 -0.00016 -0.00020 -0.00026 170 4YZ 0.00003 -0.00002 -0.00023 0.00000 0.00009 171 21 C 1S 0.00000 0.00003 0.99307 0.00008 0.00000 172 2S 0.00005 0.00033 0.04861 -0.00070 0.00000 173 2PX -0.00003 -0.00017 -0.00070 0.00006 0.00000 174 2PY 0.00040 -0.00007 0.00000 0.00000 0.00018 175 2PZ -0.00004 -0.00021 -0.00055 -0.00008 0.00000 176 3S -0.00048 -0.00290 -0.01442 0.00287 0.00000 177 3PX 0.00009 0.00056 0.00115 -0.00176 0.00000 178 3PY -0.00109 0.00018 0.00000 0.00000 0.00002 179 3PZ 0.00013 0.00078 0.00023 -0.00023 0.00000 180 4XX 0.00002 0.00012 -0.00870 0.00004 0.00000 181 4YY 0.00007 0.00040 -0.00876 -0.00007 0.00000 182 4ZZ 0.00002 0.00013 -0.00873 -0.00012 0.00000 183 4XY -0.00014 0.00002 0.00000 0.00000 -0.00001 184 4XZ 0.00002 0.00009 -0.00003 0.00019 0.00000 185 4YZ -0.00018 0.00003 0.00000 0.00000 0.00002 186 22 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0.00004 -0.00003 -0.00014 16 2 C 1S -0.70095 0.70371 -0.01226 -0.01206 -0.00836 17 2S -0.03786 0.03558 -0.00074 -0.00073 -0.00038 18 2PX 0.00011 -0.00001 0.00008 -0.00011 -0.00003 19 2PY -0.00083 0.00023 -0.00002 0.00002 0.00002 20 2PZ 0.00004 0.00002 0.00001 -0.00014 -0.00006 21 3S 0.03013 -0.01489 0.00260 0.00354 0.00123 22 3PX 0.00064 -0.00029 -0.00121 -0.00118 0.00032 23 3PY 0.00984 -0.00133 0.00002 0.00031 0.00001 24 3PZ -0.00006 0.00000 -0.00064 -0.00058 0.00120 25 4XX 0.00581 -0.00632 -0.00010 -0.00008 -0.00001 26 4YY 0.00554 -0.00603 0.00005 -0.00003 0.00010 27 4ZZ 0.00569 -0.00626 -0.00005 -0.00003 -0.00014 28 4XY 0.00005 -0.00003 0.00004 0.00004 0.00002 29 4XZ -0.00001 0.00000 -0.00006 -0.00008 0.00000 30 4YZ 0.00005 -0.00001 0.00001 0.00001 -0.00003 31 3 C 1S 0.70421 0.70044 -0.01227 0.01206 -0.00836 32 2S 0.03803 0.03540 -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 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-0.00008 114 4ZZ 0.00621 115 4XY 0.01014 116 4XZ 0.01425 117 4YZ 0.00823 118 14 H 1S 0.53438 119 2S 0.32836 120 15 C 1S 1.99266 121 2S 0.69856 122 2PX 0.59777 123 2PY 0.70488 124 2PZ 0.70611 125 3S 0.49685 126 3PX 0.13695 127 3PY 0.23536 128 3PZ 0.25951 129 4XX 0.00475 130 4YY -0.00008 131 4ZZ 0.00622 132 4XY 0.01014 133 4XZ 0.01425 134 4YZ 0.00823 135 16 H 1S 0.53438 136 2S 0.32836 137 17 H 1S 0.53336 138 2S 0.33320 139 18 H 1S 0.53336 140 2S 0.33320 141 19 O 1S 1.99239 142 2S 0.89555 143 2PX 0.87877 144 2PY 0.95693 145 2PZ 1.06413 146 3S 1.03000 147 3PX 0.48974 148 3PY 0.57314 149 3PZ 0.63222 150 4XX 0.00533 151 4YY -0.00317 152 4ZZ -0.01073 153 4XY 0.00716 154 4XZ 0.00326 155 4YZ 0.00529 156 20 O 1S 1.99239 157 2S 0.89555 158 2PX 0.87877 159 2PY 0.95692 160 2PZ 1.06413 161 3S 1.03000 162 3PX 0.48975 163 3PY 0.57314 164 3PZ 0.63222 165 4XX 0.00533 166 4YY -0.00317 167 4ZZ -0.01073 168 4XY 0.00716 169 4XZ 0.00326 170 4YZ 0.00529 171 21 C 1S 1.99201 172 2S 0.71261 173 2PX 0.71773 174 2PY 0.52618 175 2PZ 0.72061 176 3S 0.46065 177 3PX 0.23972 178 3PY 0.11446 179 3PZ 0.23547 180 4XX 0.01267 181 4YY 0.00215 182 4ZZ 0.01379 183 4XY 0.01654 184 4XZ 0.00732 185 4YZ 0.01947 186 22 H 1S 0.53924 187 2S 0.31529 188 23 H 1S 0.53949 189 2S 0.32557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947627 0.358594 -0.042523 0.660056 -0.031765 0.005332 2 C 0.358594 5.078230 0.006093 -0.042523 0.324318 -0.035457 3 C -0.042523 0.006093 5.078234 0.358595 -0.043306 0.001162 4 C 0.660056 -0.042523 0.358595 4.947629 -0.031479 0.000989 5 C -0.031765 0.324318 -0.043306 -0.031479 5.119567 0.360643 6 H 0.005332 -0.035457 0.001162 0.000989 0.360643 0.608067 7 H -0.004830 -0.025617 0.001584 0.002185 0.365772 -0.037342 8 C -0.031480 -0.043306 0.324316 -0.031765 0.350663 -0.033265 9 H 0.000989 0.001162 -0.035456 0.005332 -0.033265 -0.008949 10 H 0.002186 0.001584 -0.025618 -0.004830 -0.031501 0.004491 11 H 0.005950 0.000119 0.369029 -0.036216 0.005142 -0.000145 12 H -0.036216 0.369029 0.000119 0.005950 -0.035480 -0.001911 13 C -0.027357 -0.047075 0.340650 -0.026568 -0.015262 0.001407 14 H 0.000678 0.002811 -0.057028 0.005473 0.000281 -0.000351 15 C -0.026569 0.340651 -0.047075 -0.027357 -0.036240 -0.004650 16 H 0.005473 -0.057028 0.002811 0.000678 0.000328 0.005100 17 H 0.369106 -0.044143 0.005173 -0.046766 0.003128 -0.000189 18 H -0.046766 0.005173 -0.044144 0.369106 -0.000074 0.000019 19 O -0.001084 0.000026 -0.050860 0.005852 0.000216 0.000001 20 O 0.005853 -0.050862 0.000026 -0.001085 0.002987 0.000057 21 C -0.000448 -0.000432 -0.000433 -0.000448 -0.000067 -0.000004 22 H 0.000436 -0.000393 -0.000393 0.000436 0.000013 0.000000 23 H 0.001987 0.002878 0.002878 0.001988 -0.000109 -0.000003 7 8 9 10 11 12 1 C -0.004830 -0.031480 0.000989 0.002186 0.005950 -0.036216 2 C -0.025617 -0.043306 0.001162 0.001584 0.000119 0.369029 3 C 0.001584 0.324316 -0.035456 -0.025618 0.369029 0.000119 4 C 0.002185 -0.031765 0.005332 -0.004830 -0.036216 0.005950 5 C 0.365772 0.350663 -0.033265 -0.031501 0.005142 -0.035480 6 H -0.037342 -0.033265 -0.008949 0.004491 -0.000145 -0.001911 7 H 0.590344 -0.031501 0.004491 -0.010915 -0.000131 -0.002447 8 C -0.031501 5.119568 0.360642 0.365772 -0.035479 0.005142 9 H 0.004491 0.360642 0.608066 -0.037342 -0.001911 -0.000145 10 H -0.010915 0.365772 -0.037342 0.590345 -0.002446 -0.000131 11 H -0.000131 -0.035479 -0.001911 -0.002446 0.605002 0.000002 12 H -0.002447 0.005142 -0.000145 -0.000131 0.000002 0.605002 13 C 0.000212 -0.036239 -0.004650 0.003857 -0.035643 0.005011 14 H 0.000020 0.000328 0.005100 -0.000217 -0.003873 -0.000145 15 C 0.003857 -0.015262 0.001407 0.000212 0.005011 -0.035642 16 H -0.000217 0.000281 -0.000351 0.000020 -0.000145 -0.003874 17 H 0.000595 -0.000074 0.000019 -0.000019 -0.000128 -0.005898 18 H -0.000019 0.003128 -0.000189 0.000595 -0.005898 -0.000128 19 O 0.000001 0.002987 0.000057 -0.000063 0.000563 -0.000059 20 O -0.000063 0.000216 0.000001 0.000001 -0.000059 0.000563 21 C 0.000002 -0.000067 -0.000004 0.000002 -0.000358 -0.000357 22 H 0.000000 0.000013 0.000000 0.000000 -0.000002 -0.000002 23 H 0.000002 -0.000109 -0.000003 0.000002 0.000106 0.000106 13 14 15 16 17 18 1 C -0.027357 0.000678 -0.026569 0.005473 0.369106 -0.046766 2 C -0.047075 0.002811 0.340651 -0.057028 -0.044143 0.005173 3 C 0.340650 -0.057028 -0.047075 0.002811 0.005173 -0.044144 4 C -0.026568 0.005473 -0.027357 0.000678 -0.046766 0.369106 5 C -0.015262 0.000281 -0.036240 0.000328 0.003128 -0.000074 6 H 0.001407 -0.000351 -0.004650 0.005100 -0.000189 0.000019 7 H 0.000212 0.000020 0.003857 -0.000217 0.000595 -0.000019 8 C -0.036239 0.000328 -0.015262 0.000281 -0.000074 0.003128 9 H -0.004650 0.005100 0.001407 -0.000351 0.000019 -0.000189 10 H 0.003857 -0.000217 0.000212 0.000020 -0.000019 0.000595 11 H -0.035643 -0.003873 0.005011 -0.000145 -0.000128 -0.005898 12 H 0.005011 -0.000145 -0.035642 -0.003874 -0.005898 -0.000128 13 C 4.900735 0.365941 0.324465 -0.032269 0.000100 0.002318 14 H 0.365941 0.615803 -0.032268 -0.004907 0.000017 -0.000168 15 C 0.324465 -0.032268 4.900738 0.365940 0.002318 0.000100 16 H -0.032269 -0.004907 0.365940 0.615803 -0.000168 0.000017 17 H 0.000100 0.000017 0.002318 -0.000168 0.589128 -0.006060 18 H 0.002318 -0.000168 0.000100 0.000017 -0.006060 0.589128 19 O 0.239124 -0.042977 -0.036114 0.002221 -0.000030 0.000197 20 O -0.036112 0.002221 0.239123 -0.042977 0.000197 -0.000030 21 C -0.054767 0.006336 -0.054768 0.006335 -0.000157 -0.000157 22 H 0.003501 0.000139 0.003501 0.000139 -0.000003 -0.000003 23 H 0.000781 -0.000474 0.000782 -0.000474 0.000419 0.000419 19 20 21 22 23 1 C -0.001084 0.005853 -0.000448 0.000436 0.001987 2 C 0.000026 -0.050862 -0.000432 -0.000393 0.002878 3 C -0.050860 0.000026 -0.000433 -0.000393 0.002878 4 C 0.005852 -0.001085 -0.000448 0.000436 0.001988 5 C 0.000216 0.002987 -0.000067 0.000013 -0.000109 6 H 0.000001 0.000057 -0.000004 0.000000 -0.000003 7 H 0.000001 -0.000063 0.000002 0.000000 0.000002 8 C 0.002987 0.000216 -0.000067 0.000013 -0.000109 9 H 0.000057 0.000001 -0.000004 0.000000 -0.000003 10 H -0.000063 0.000001 0.000002 0.000000 0.000002 11 H 0.000563 -0.000059 -0.000358 -0.000002 0.000106 12 H -0.000059 0.000563 -0.000357 -0.000002 0.000106 13 C 0.239124 -0.036112 -0.054767 0.003501 0.000781 14 H -0.042977 0.002221 0.006336 0.000139 -0.000474 15 C -0.036114 0.239123 -0.054768 0.003501 0.000782 16 H 0.002221 -0.042977 0.006335 0.000139 -0.000474 17 H -0.000030 0.000197 -0.000157 -0.000003 0.000419 18 H 0.000197 -0.000030 -0.000157 -0.000003 0.000419 19 O 8.276390 -0.048523 0.254599 -0.033407 -0.049125 20 O -0.048523 8.276398 0.254597 -0.033406 -0.049127 21 C 0.254599 0.254597 4.664983 0.363674 0.353341 22 H -0.033407 -0.033406 0.363674 0.608294 -0.058011 23 H -0.049125 -0.049127 0.353341 -0.058011 0.656814 Mulliken charges: 1 1 C -0.115229 2 C -0.143833 3 C -0.143835 4 C -0.115233 5 C -0.274510 6 H 0.134998 7 H 0.144016 8 C -0.274509 9 H 0.134998 10 H 0.144016 11 H 0.131513 12 H 0.131512 13 C 0.127841 14 H 0.137261 15 C 0.127840 16 H 0.137261 17 H 0.133436 18 H 0.133436 19 O -0.519993 20 O -0.519996 21 C 0.208600 22 H 0.145474 23 H 0.134937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018207 2 C -0.012321 3 C -0.012322 4 C 0.018203 5 C 0.004503 8 C 0.004504 13 C 0.265102 15 C 0.265102 19 O -0.519993 20 O -0.519996 21 C 0.489011 Electronic spatial extent (au): = 1341.4485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7064 Y= 0.0000 Z= 0.1965 Tot= 1.7177 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1539 YY= -66.7132 ZZ= -61.9968 XY= 0.0000 XZ= 2.0698 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1992 YY= -1.7586 ZZ= 2.9578 XY= 0.0000 XZ= 2.0698 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7801 YYY= -0.0001 ZZZ= -1.9852 XYY= -6.9838 XXY= -0.0002 XXZ= 3.5925 XZZ= 5.4079 YZZ= 0.0001 YYZ= 1.8680 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7440 YYYY= -449.8660 ZZZZ= -349.8591 XXXY= -0.0002 XXXZ= 5.3190 YYYX= 0.0005 YYYZ= -0.0003 ZZZX= -2.1394 ZZZY= 0.0000 XXYY= -251.3966 XXZZ= -221.3074 YYZZ= -127.8327 XXYZ= 0.0001 YYXZ= -1.2543 ZZXY= -0.0002 N-N= 6.734237185467D+02 E-N=-2.512066290289D+03 KE= 4.958027454380D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143382 29.026985 2 O -19.143378 29.026831 3 O -10.270608 15.889598 4 O -10.239831 15.887615 5 O -10.239652 15.895894 6 O -10.194622 15.894946 7 O -10.194594 15.886115 8 O -10.189193 15.882903 9 O -10.189002 15.889559 10 O -10.184175 15.875337 11 O -10.183340 15.888554 12 O -1.062300 2.255739 13 O -0.975052 2.721610 14 O -0.862054 1.367309 15 O -0.749316 1.503031 16 O -0.749017 1.588146 17 O -0.740854 1.500469 18 O -0.635642 1.702974 19 O -0.608709 1.633415 20 O -0.593041 1.371601 21 O -0.591996 1.505015 22 O -0.525716 0.966614 23 O -0.496554 1.162349 24 O -0.496076 1.535609 25 O -0.476914 1.404616 26 O -0.461077 1.153627 27 O -0.430350 1.516088 28 O -0.424520 1.176425 29 O -0.412460 1.269265 30 O -0.399823 1.305351 31 O -0.388166 1.491410 32 O -0.380016 1.268789 33 O -0.375242 1.496505 34 O -0.349135 1.575599 35 O -0.341693 1.546156 36 O -0.317052 2.237330 37 O -0.306494 1.454041 38 O -0.304426 1.567166 39 O -0.263316 1.625490 40 O -0.254037 2.189473 41 O -0.232297 1.765824 42 V 0.014652 1.386308 43 V 0.076409 0.914686 44 V 0.090377 1.350028 45 V 0.118450 0.915372 46 V 0.120945 1.817257 47 V 0.138023 1.108676 48 V 0.138627 1.076071 49 V 0.140896 1.175052 50 V 0.159235 1.440243 51 V 0.160339 1.268309 52 V 0.164349 1.640225 53 V 0.181108 1.309796 54 V 0.183456 1.195481 55 V 0.193299 1.293620 56 V 0.203019 1.864232 57 V 0.209771 1.606428 58 V 0.220322 1.616147 59 V 0.225136 1.274974 60 V 0.232671 2.130752 61 V 0.239157 1.404539 62 V 0.253658 1.723531 63 V 0.287099 2.017725 64 V 0.305839 2.090878 65 V 0.343196 1.933143 66 V 0.408034 2.410608 67 V 0.412390 1.918301 68 V 0.482746 1.607611 69 V 0.506958 2.122412 70 V 0.526590 1.946961 71 V 0.533429 1.863193 72 V 0.535196 2.535955 73 V 0.560567 2.158516 74 V 0.565131 2.150250 75 V 0.580684 1.931197 76 V 0.598616 2.466568 77 V 0.604583 2.211989 78 V 0.615488 2.524664 79 V 0.636346 2.137655 80 V 0.642308 2.751912 81 V 0.655597 2.567426 82 V 0.685630 2.595808 83 V 0.686646 2.198774 84 V 0.706731 2.309862 85 V 0.730991 2.093318 86 V 0.748714 2.239169 87 V 0.792505 2.422602 88 V 0.804225 2.459433 89 V 0.819108 2.390643 90 V 0.821388 2.792951 91 V 0.840747 2.596876 92 V 0.842289 2.616834 93 V 0.850296 2.702208 94 V 0.852733 2.619105 95 V 0.859691 2.396009 96 V 0.867689 2.727237 97 V 0.885342 2.435805 98 V 0.891054 2.855568 99 V 0.900763 2.620499 100 V 0.915172 2.574332 101 V 0.933402 2.636525 102 V 0.947346 2.710861 103 V 0.952839 2.742673 104 V 0.972257 2.646012 105 V 0.983411 2.472655 106 V 1.016672 2.588841 107 V 1.062581 2.431455 108 V 1.108950 2.953691 109 V 1.115769 2.582018 110 V 1.144390 2.617838 111 V 1.173011 2.460242 112 V 1.190631 2.700110 113 V 1.213618 2.298728 114 V 1.262721 2.376111 115 V 1.282978 2.652573 116 V 1.303548 2.449390 117 V 1.394125 2.986259 118 V 1.394242 2.855578 119 V 1.478140 2.625462 120 V 1.489911 2.640376 121 V 1.509257 2.693665 122 V 1.585384 2.838680 123 V 1.621981 2.816920 124 V 1.643412 2.805942 125 V 1.684789 2.915514 126 V 1.704424 2.920822 127 V 1.708143 3.022663 128 V 1.710746 3.001738 129 V 1.749012 3.081676 130 V 1.752893 3.012471 131 V 1.760335 3.012270 132 V 1.804254 3.119743 133 V 1.827232 3.129022 134 V 1.830311 3.007387 135 V 1.863301 3.133841 136 V 1.867579 3.529050 137 V 1.921852 3.403068 138 V 1.954415 3.383506 139 V 1.962555 3.270993 140 V 1.965895 3.687099 141 V 1.984666 3.646797 142 V 2.026460 3.626873 143 V 2.033223 3.577955 144 V 2.059641 3.697559 145 V 2.061255 3.435430 146 V 2.101088 3.471444 147 V 2.103516 3.448338 148 V 2.135385 3.676612 149 V 2.209532 3.849297 150 V 2.220000 3.608392 151 V 2.227680 3.693752 152 V 2.240455 3.931230 153 V 2.270751 3.666347 154 V 2.290142 3.603356 155 V 2.300674 3.686035 156 V 2.360654 3.795566 157 V 2.393667 3.832382 158 V 2.404778 3.767032 159 V 2.435908 3.868943 160 V 2.438748 3.878757 161 V 2.468040 3.905484 162 V 2.477892 3.933410 163 V 2.542281 4.019852 164 V 2.594182 4.087606 165 V 2.614513 4.250343 166 V 2.657463 4.208838 167 V 2.663083 4.129381 168 V 2.693783 4.168845 169 V 2.695748 4.199908 170 V 2.700902 4.188353 171 V 2.748109 4.372079 172 V 2.776012 4.305878 173 V 2.842174 4.448657 174 V 2.868866 4.656323 175 V 2.892167 4.605707 176 V 2.927123 4.640466 177 V 2.974184 4.520308 178 V 3.134825 5.056650 179 V 4.000839 10.711707 180 V 4.173507 10.585709 181 V 4.180510 10.210354 182 V 4.268644 10.215488 183 V 4.300147 10.339913 184 V 4.429672 10.541567 185 V 4.431998 10.746351 186 V 4.564374 10.571725 187 V 4.566314 10.657343 188 V 4.719087 11.136518 189 V 4.982371 11.915072 Total kinetic energy from orbitals= 4.958027454380D+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 0.000442020 0.003018459 -0.006774493 2 6 -0.001140161 -0.001542266 -0.004367183 3 6 -0.001140542 0.001542838 -0.004367065 4 6 0.000444268 -0.003018895 -0.006774864 5 6 -0.008724783 -0.008364799 -0.000683281 6 1 0.001663591 0.000834255 0.002905700 7 1 0.005075996 0.001275178 -0.003089648 8 6 -0.008725045 0.008365361 -0.000681797 9 1 0.001664089 -0.000834542 0.002905175 10 1 0.005076193 -0.001274927 -0.003089968 11 1 0.000212159 -0.008753127 -0.001314306 12 1 0.000213059 0.008753104 -0.001313779 13 6 0.013405951 0.006355258 0.003680392 14 1 -0.006647700 -0.005531739 0.005125393 15 6 0.013406144 -0.006356372 0.003682406 16 1 -0.006648353 0.005531151 0.005124627 17 1 0.000525235 0.000149420 0.007337533 18 1 0.000525129 -0.000149485 0.007338115 19 8 0.002095335 -0.012019359 0.005371185 20 8 0.002095732 0.012020829 0.005369591 21 6 -0.020026827 -0.000001009 -0.023115030 22 1 -0.001550593 0.000000086 0.008278375 23 1 0.007759101 0.000000579 -0.001547078 ------------------------------------------------------------------- Cartesian Forces: Max 0.023115030 RMS 0.006489229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013944388 RMS 0.002958251 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 0.12317 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 0.33779 Eigenvalues --- 0.33873 0.35849 0.36050 0.36215 0.36215 Eigenvalues --- 0.39017 0.39106 0.50956 RFO step: Lambda=-7.61207619D-03 EMin= 3.63941097D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03204696 RMS(Int)= 0.00079936 Iteration 2 RMS(Cart)= 0.00077164 RMS(Int)= 0.00031598 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R2 2.53483 -0.00474 0.00000 -0.01004 -0.01038 2.52445 R3 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R4 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R5 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R6 2.93523 -0.00281 0.00000 -0.01013 -0.01001 2.92521 R7 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R8 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R9 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R10 2.93523 -0.00281 0.00000 -0.01013 -0.01001 2.92521 R11 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 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 2.93675 R15 2.08388 -0.00317 0.00000 -0.00928 -0.00928 2.07460 R16 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R17 2.09027 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R18 2.94547 -0.00408 0.00000 -0.01631 -0.01613 2.92933 R19 2.72870 -0.00600 0.00000 -0.01528 -0.01533 2.71337 R20 2.09026 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R21 2.72870 -0.00600 0.00000 -0.01528 -0.01533 2.71338 R22 2.72092 -0.01394 0.00000 -0.03393 -0.03379 2.68713 R23 2.72092 -0.01394 0.00000 -0.03393 -0.03379 2.68713 R24 2.07546 -0.00359 0.00000 -0.01035 -0.01035 2.06510 R25 2.07704 -0.00306 0.00000 -0.00885 -0.00885 2.06819 A1 2.00109 -0.00009 0.00000 -0.00594 -0.00591 1.99518 A2 2.07706 0.00461 0.00000 0.03019 0.03018 2.10723 A3 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A4 1.87243 0.00144 0.00000 0.01369 0.01369 1.88612 A5 1.95859 0.00058 0.00000 0.00291 0.00282 1.96141 A6 1.90119 -0.00118 0.00000 0.00102 0.00109 1.90228 A7 1.94969 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A8 1.85043 0.00147 0.00000 0.00688 0.00677 1.85720 A9 1.92728 -0.00052 0.00000 -0.01256 -0.01264 1.91464 A10 1.87242 0.00144 0.00000 0.01369 0.01370 1.88612 A11 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A12 1.90120 -0.00118 0.00000 0.00102 0.00109 1.90229 A13 1.94970 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A14 1.85043 0.00147 0.00000 0.00688 0.00677 1.85720 A15 1.92727 -0.00052 0.00000 -0.01256 -0.01263 1.91464 A16 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A17 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A18 2.07706 0.00461 0.00000 0.03019 0.03018 2.10723 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 0.00516 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 1.92605 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A27 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A28 1.93435 0.00067 0.00000 0.00215 0.00203 1.93639 A29 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A30 1.85322 -0.00006 0.00000 0.00517 0.00513 1.85834 A31 1.95560 -0.00292 0.00000 -0.03973 -0.04118 1.91442 A32 1.91425 0.00012 0.00000 -0.00346 -0.00357 1.91067 A33 1.94885 0.00294 0.00000 0.03686 0.03676 1.98561 A34 1.99416 -0.00023 0.00000 -0.02973 -0.03104 1.96312 A35 1.81350 0.00193 0.00000 0.04131 0.04210 1.85560 A36 1.83189 -0.00147 0.00000 0.00240 0.00215 1.83404 A37 1.91425 0.00012 0.00000 -0.00346 -0.00357 1.91067 A38 1.95561 -0.00292 0.00000 -0.03974 -0.04119 1.91442 A39 1.94884 0.00295 0.00000 0.03687 0.03676 1.98560 A40 1.99416 -0.00023 0.00000 -0.02973 -0.03104 1.96311 A41 1.83189 -0.00147 0.00000 0.00239 0.00215 1.83404 A42 1.81350 0.00193 0.00000 0.04131 0.04210 1.85560 A43 1.90012 -0.00070 0.00000 -0.01052 -0.01028 1.88984 A44 1.90012 -0.00070 0.00000 -0.01052 -0.01028 1.88984 A45 1.85505 0.00453 0.00000 0.02617 0.02585 1.88090 A46 1.87251 0.00105 0.00000 0.01729 0.01662 1.88913 A47 1.91523 0.00088 0.00000 0.00913 0.00885 1.92408 A48 1.87252 0.00105 0.00000 0.01729 0.01662 1.88913 A49 1.91522 0.00088 0.00000 0.00914 0.00886 1.92408 A50 2.02534 -0.00739 0.00000 -0.07088 -0.07086 1.95448 D1 -1.00625 -0.00105 0.00000 -0.00765 -0.00770 -1.01395 D2 3.12910 -0.00029 0.00000 -0.00532 -0.00539 3.12371 D3 0.98950 0.00082 0.00000 0.00797 0.00800 0.99751 D4 2.13551 -0.00098 0.00000 -0.00979 -0.00983 2.12568 D5 -0.01232 -0.00022 0.00000 -0.00746 -0.00753 -0.01985 D6 -2.15192 0.00089 0.00000 0.00584 0.00587 -2.14605 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D8 -3.14140 0.00007 0.00000 -0.00233 -0.00225 3.13953 D9 3.14140 -0.00007 0.00000 0.00234 0.00226 -3.13953 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 3.09391 -0.00029 0.00000 -0.00641 -0.00624 3.08767 D12 -1.15812 -0.00044 0.00000 -0.00524 -0.00511 -1.16323 D13 0.95546 0.00018 0.00000 0.00517 0.00522 0.96068 D14 -1.03596 0.00034 0.00000 -0.00034 -0.00034 -1.03630 D15 0.99520 0.00019 0.00000 0.00083 0.00078 0.99598 D16 3.10877 0.00081 0.00000 0.01124 0.01112 3.11989 D17 1.06437 -0.00033 0.00000 -0.01744 -0.01754 1.04683 D18 3.09552 -0.00048 0.00000 -0.01626 -0.01641 3.07911 D19 -1.07409 0.00014 0.00000 -0.00585 -0.00608 -1.08017 D20 -0.93852 -0.00086 0.00000 -0.00919 -0.00915 -0.94767 D21 3.11075 0.00161 0.00000 0.06357 0.06292 -3.10951 D22 1.08454 -0.00085 0.00000 0.01339 0.01353 1.09807 D23 1.07151 0.00100 0.00000 0.01072 0.01087 1.08237 D24 -1.16241 0.00346 0.00000 0.08348 0.08293 -1.07948 D25 3.09457 0.00101 0.00000 0.03330 0.03354 3.12811 D26 -3.09685 -0.00044 0.00000 -0.00524 -0.00513 -3.10197 D27 0.95243 0.00202 0.00000 0.06751 0.06694 1.01937 D28 -1.07378 -0.00043 0.00000 0.01733 0.01755 -1.05624 D29 1.00627 0.00105 0.00000 0.00763 0.00768 1.01395 D30 -2.13551 0.00098 0.00000 0.00979 0.00983 -2.12567 D31 -3.12908 0.00028 0.00000 0.00530 0.00537 -3.12371 D32 0.01233 0.00022 0.00000 0.00745 0.00752 0.01985 D33 -0.98949 -0.00082 0.00000 -0.00799 -0.00802 -0.99751 D34 2.15192 -0.00089 0.00000 -0.00584 -0.00587 2.14605 D35 -0.95548 -0.00018 0.00000 -0.00517 -0.00522 -0.96070 D36 -3.09395 0.00029 0.00000 0.00642 0.00625 -3.08770 D37 1.15808 0.00044 0.00000 0.00525 0.00512 1.16320 D38 -3.10879 -0.00081 0.00000 -0.01124 -0.01112 -3.11991 D39 1.03593 -0.00034 0.00000 0.00035 0.00035 1.03627 D40 -0.99523 -0.00019 0.00000 -0.00083 -0.00078 -0.99601 D41 1.07407 -0.00014 0.00000 0.00585 0.00608 1.08015 D42 -1.06440 0.00033 0.00000 0.01744 0.01754 -1.04685 D43 -3.09555 0.00048 0.00000 0.01627 0.01642 -3.07914 D44 -3.11079 -0.00161 0.00000 -0.06357 -0.06291 3.10948 D45 0.93849 0.00086 0.00000 0.00919 0.00915 0.94764 D46 -1.08457 0.00085 0.00000 -0.01339 -0.01353 -1.09810 D47 1.16238 -0.00346 0.00000 -0.08348 -0.08293 1.07945 D48 -1.07153 -0.00100 0.00000 -0.01072 -0.01087 -1.08240 D49 -3.09459 -0.00101 0.00000 -0.03330 -0.03354 -3.12814 D50 -0.95246 -0.00202 0.00000 -0.06751 -0.06693 -1.01939 D51 3.09682 0.00044 0.00000 0.00524 0.00513 3.10195 D52 1.07375 0.00043 0.00000 -0.01733 -0.01755 1.05621 D53 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D54 2.13356 -0.00110 0.00000 -0.01924 -0.01923 2.11433 D55 -2.10269 -0.00001 0.00000 -0.00348 -0.00341 -2.10610 D56 -2.13351 0.00110 0.00000 0.01923 0.01922 -2.11429 D57 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D58 2.04696 0.00109 0.00000 0.01576 0.01581 2.06277 D59 2.10273 0.00001 0.00000 0.00347 0.00341 2.10615 D60 -2.04691 -0.00109 0.00000 -0.01576 -0.01581 -2.06272 D61 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D62 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D63 2.21235 -0.00402 0.00000 -0.07970 -0.07935 2.13300 D64 -2.09588 -0.00271 0.00000 -0.04310 -0.04297 -2.13885 D65 -2.21230 0.00402 0.00000 0.07970 0.07935 -2.13295 D66 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D67 1.97499 0.00132 0.00000 0.03659 0.03638 2.01137 D68 2.09593 0.00271 0.00000 0.04310 0.04297 2.13890 D69 -1.97492 -0.00132 0.00000 -0.03660 -0.03638 -2.01131 D70 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D71 1.81340 0.00154 0.00000 0.03115 0.03126 1.84466 D72 -2.35865 0.00077 0.00000 0.02824 0.02901 -2.32965 D73 -0.25936 0.00073 0.00000 0.01459 0.01432 -0.24505 D74 -1.81345 -0.00154 0.00000 -0.03114 -0.03125 -1.84471 D75 0.25930 -0.00073 0.00000 -0.01458 -0.01431 0.24500 D76 2.35859 -0.00077 0.00000 -0.02823 -0.02900 2.32959 D77 0.42580 0.00030 0.00000 -0.01730 -0.01714 0.40866 D78 2.42471 0.00415 0.00000 0.02295 0.02336 2.44807 D79 -1.64397 -0.00379 0.00000 -0.04783 -0.04799 -1.69197 D80 -0.42577 -0.00030 0.00000 0.01730 0.01713 -0.40864 D81 -2.42468 -0.00415 0.00000 -0.02295 -0.02336 -2.44804 D82 1.64401 0.00379 0.00000 0.04782 0.04798 1.69199 Item Value Threshold Converged? Maximum Force 0.013944 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.178888 0.001800 NO RMS Displacement 0.032084 0.001200 NO Predicted change in Energy=-4.146922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621952 -0.667973 1.485429 2 6 0 -0.729520 -1.291111 0.110440 3 6 0 -0.729501 1.291105 0.110493 4 6 0 -0.621938 0.667908 1.485456 5 6 0 -2.041676 -0.777012 -0.551353 6 1 0 -2.119909 -1.169457 -1.573652 7 1 0 -2.903237 -1.169699 -0.001162 8 6 0 -2.041673 0.777052 -0.551308 9 1 0 -2.119928 1.169559 -1.573581 10 1 0 -2.903219 1.169711 -0.001072 11 1 0 -0.708594 2.383644 0.145839 12 1 0 -0.708631 -2.383652 0.145742 13 6 0 0.435115 0.775074 -0.769023 14 1 0 0.349541 1.193914 -1.777625 15 6 0 0.435116 -0.775061 -0.769040 16 1 0 0.349569 -1.193877 -1.777654 17 1 0 -0.554329 -1.290408 2.373439 18 1 0 -0.554303 1.290306 2.373491 19 8 0 1.734627 1.148698 -0.285955 20 8 0 1.734614 -1.148696 -0.285938 21 6 0 2.343641 0.000003 0.289883 22 1 0 3.401489 -0.000001 0.015687 23 1 0 2.201691 0.000010 1.375076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513429 0.000000 3 C 2.395830 2.582216 0.000000 4 C 1.335881 2.395829 1.513429 0.000000 5 C 2.485154 1.556928 2.537114 2.872637 0.000000 6 H 3.442868 2.187270 3.289976 3.870138 1.097829 7 H 2.768744 2.179964 3.285293 3.284990 1.095080 8 C 2.872630 2.537116 1.556928 2.485149 1.554064 9 H 3.870142 3.289994 2.187274 3.442868 2.200048 10 H 3.284958 3.285277 2.179961 2.768720 2.198816 11 H 3.333822 3.674985 1.093310 2.178493 3.500418 12 H 2.178492 1.093310 3.674985 3.333822 2.200964 13 C 2.877904 2.529615 1.547956 2.492293 2.931014 14 H 3.880456 3.302198 2.176872 3.445019 3.332598 15 C 2.492287 1.547957 2.529615 2.877895 2.486341 16 H 3.445017 2.176876 3.302216 3.880459 2.719494 17 H 1.086536 2.269770 3.437414 2.151299 3.321173 18 H 2.151299 3.437414 2.269770 1.086536 3.878247 19 O 3.462883 3.490246 2.499876 2.987048 4.247265 20 O 2.987012 2.499870 3.490222 3.462835 3.803809 21 C 3.266537 3.338187 3.338163 3.266520 4.532377 22 H 4.335251 4.329108 4.329091 4.335239 5.527506 23 H 2.903677 3.443587 3.443543 2.903645 4.724517 6 7 8 9 10 6 H 0.000000 7 H 1.756794 0.000000 8 C 2.200047 2.198817 0.000000 9 H 2.339016 2.925441 1.097829 0.000000 10 H 2.925455 2.339410 1.095080 1.756795 0.000000 11 H 4.192014 4.179033 2.200966 2.534221 2.512289 12 H 2.534224 2.512281 3.500418 4.192033 4.179014 13 C 3.310102 3.939080 2.486339 2.707615 3.448182 14 H 3.424224 4.395799 2.719473 2.478005 3.706369 15 C 2.707600 3.448184 2.931031 3.310148 3.939085 16 H 2.478011 3.706381 3.332646 3.424309 4.395841 17 H 4.247964 3.342255 3.878238 4.907291 4.148225 18 H 4.907290 4.148264 3.321167 4.247958 3.342230 19 O 4.678616 5.192865 3.803810 4.063990 4.646634 20 O 4.063986 4.646633 4.247266 4.678656 5.192846 21 C 4.976312 5.383553 4.532371 4.976325 5.383531 22 H 5.863400 6.412335 5.527504 5.863420 6.412320 23 H 5.360865 5.415029 4.724499 5.360860 5.414988 11 12 13 14 15 11 H 0.000000 12 H 4.767296 0.000000 13 C 2.175440 3.481738 0.000000 14 H 2.496962 4.197385 1.095457 0.000000 15 C 3.481737 2.175442 1.550135 2.213917 0.000000 16 H 4.197403 2.496959 2.213916 2.387791 1.095457 17 H 4.299379 2.486287 3.888481 4.921399 3.334631 18 H 2.486288 4.299378 3.334638 4.249470 3.888470 19 O 2.771437 4.316638 1.435855 2.036071 2.371276 20 O 4.316609 2.771445 2.371278 3.103445 1.435857 21 C 3.875387 3.875429 2.316137 3.110699 2.316142 22 H 4.753050 4.753082 3.164788 3.735744 3.164788 23 H 3.957587 3.957661 2.884212 3.846478 2.884226 16 17 18 19 20 16 H 0.000000 17 H 4.249462 0.000000 18 H 4.921398 2.580714 0.000000 19 O 3.103419 4.273281 3.511681 0.000000 20 O 2.036076 3.511642 4.273223 2.297394 0.000000 21 C 3.110688 3.795339 3.795311 1.421966 1.421969 22 H 3.735722 4.782535 4.782513 2.046687 2.046692 23 H 3.846483 3.202742 3.202687 2.072838 2.072838 21 22 23 21 C 0.000000 22 H 1.092806 0.000000 23 H 1.094437 1.813134 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 -0.631366 -0.667975 1.479319 2 6 0 -0.730757 -1.291110 0.103713 3 6 0 -0.730736 1.291106 0.103773 4 6 0 -0.631351 0.667905 1.479349 5 6 0 -2.038955 -0.777007 -0.565869 6 1 0 -2.111109 -1.169450 -1.588616 7 1 0 -2.903773 -1.169695 -0.020811 8 6 0 -2.038950 0.777056 -0.565820 9 1 0 -2.111126 1.169566 -1.588539 10 1 0 -2.903752 1.169715 -0.020716 11 1 0 -0.710037 2.383645 0.139245 12 1 0 -0.710080 -2.383651 0.139136 13 6 0 0.439088 0.775076 -0.768805 14 1 0 0.359513 1.193918 -1.777897 15 6 0 0.439087 -0.775059 -0.768826 16 1 0 0.359539 -1.193873 -1.777932 17 1 0 -0.569025 -1.290413 2.367713 18 1 0 -0.568996 1.290301 2.367772 19 8 0 1.735705 1.148697 -0.278018 20 8 0 1.735689 -1.148697 -0.278007 21 6 0 2.341284 0.000000 0.301428 22 1 0 3.400743 -0.000006 0.033526 23 1 0 2.192884 0.000004 1.385758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391954 1.1590112 1.0566806 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 674.1478259616 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Product_endo\aoz15_endo_product_from_IRC_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000001 0.003125 0.000001 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) = -500.585294573 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 0.000052220 -0.003884583 -0.001276133 2 6 -0.000113998 -0.000417079 0.000885931 3 6 -0.000114030 0.000417150 0.000885905 4 6 0.000052419 0.003884736 -0.001275964 5 6 -0.000730481 -0.001048765 -0.000625664 6 1 0.000553549 0.000229053 0.000030853 7 1 0.000693179 0.000213340 0.000187356 8 6 -0.000730503 0.001048839 -0.000625169 9 1 0.000553816 -0.000229059 0.000030802 10 1 0.000693112 -0.000213432 0.000187183 11 1 -0.000084631 0.000380047 -0.000025439 12 1 -0.000084452 -0.000380069 -0.000025522 13 6 0.005339776 0.002322894 0.001614830 14 1 -0.001180513 -0.000409034 -0.000774765 15 6 0.005340052 -0.002322945 0.001615687 16 1 -0.001180638 0.000408845 -0.000774771 17 1 0.000087108 0.001079437 0.000857578 18 1 0.000086988 -0.001079478 0.000857543 19 8 -0.003075313 -0.005432811 0.001061736 20 8 -0.003075090 0.005433642 0.001061182 21 6 -0.007298981 -0.000000546 -0.008429413 22 1 0.002176763 -0.000000178 0.002023183 23 1 0.002039649 -0.000000005 0.002533071 ------------------------------------------------------------------- Cartesian Forces: Max 0.008429413 RMS 0.002241592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005067267 RMS 0.000916481 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 9.3730D-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 0.08346 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 0.24219 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 --- 0.38991 0.39051 0.51772 RFO step: Lambda=-5.08831017D-04 EMin= 3.65913937D-03 Quartic linear search produced a step of 0.16914. Iteration 1 RMS(Cart)= 0.00719032 RMS(Int)= 0.00008111 Iteration 2 RMS(Cart)= 0.00004977 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 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R2 2.52445 0.00257 -0.00176 0.00619 0.00438 2.52883 R3 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R4 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R5 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R6 2.92521 -0.00016 -0.00169 0.00066 -0.00102 2.92420 R7 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R8 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R9 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R10 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R11 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 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 2.93675 0.00115 0.00241 0.00265 0.00506 2.94182 R15 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R16 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R17 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R18 2.92933 0.00012 -0.00273 0.00526 0.00253 2.93186 R19 2.71337 -0.00507 -0.00259 -0.01318 -0.01578 2.69759 R20 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R21 2.71338 -0.00507 -0.00259 -0.01318 -0.01578 2.69759 R22 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R23 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R24 2.06510 0.00160 -0.00175 0.00659 0.00484 2.06994 R25 2.06819 0.00225 -0.00150 0.00870 0.00720 2.07539 A1 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A2 2.10723 0.00143 0.00510 0.00592 0.01102 2.11826 A3 2.18077 -0.00140 -0.00410 -0.00871 -0.01282 2.16795 A4 1.88612 0.00029 0.00232 0.00020 0.00250 1.88863 A5 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A6 1.90228 -0.00003 0.00018 -0.00154 -0.00133 1.90094 A7 1.93885 0.00019 -0.00183 0.00175 -0.00008 1.93876 A8 1.85720 -0.00085 0.00115 -0.00791 -0.00679 1.85041 A9 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A10 1.88612 0.00029 0.00232 0.00020 0.00251 1.88862 A11 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A12 1.90229 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A13 1.93885 0.00019 -0.00184 0.00175 -0.00008 1.93876 A14 1.85720 -0.00085 0.00114 -0.00791 -0.00679 1.85041 A15 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A16 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A17 2.18077 -0.00140 -0.00410 -0.00871 -0.01282 2.16795 A18 2.10723 0.00143 0.00510 0.00592 0.01102 2.11826 A19 1.91542 -0.00019 -0.00180 -0.00203 -0.00384 1.91158 A20 1.90826 -0.00025 0.00029 -0.00370 -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 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A27 1.90826 -0.00025 0.00029 -0.00369 -0.00339 1.90487 A28 1.93639 -0.00003 0.00034 -0.00149 -0.00117 1.93522 A29 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A30 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A31 1.91442 -0.00036 -0.00697 0.00027 -0.00697 1.90744 A32 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A33 1.98561 0.00004 0.00622 -0.00611 0.00010 1.98571 A34 1.96312 -0.00019 -0.00525 -0.00184 -0.00733 1.95578 A35 1.85560 0.00078 0.00712 0.00761 0.01488 1.87048 A36 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A37 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A38 1.91442 -0.00036 -0.00697 0.00027 -0.00698 1.90745 A39 1.98560 0.00004 0.00622 -0.00611 0.00011 1.98571 A40 1.96311 -0.00019 -0.00525 -0.00184 -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 1.88984 0.00049 -0.00174 0.00339 0.00171 1.89155 A44 1.88984 0.00050 -0.00174 0.00339 0.00171 1.89155 A45 1.88090 0.00036 0.00437 -0.00001 0.00429 1.88518 A46 1.88913 0.00061 0.00281 0.00615 0.00877 1.89790 A47 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A48 1.88913 0.00061 0.00281 0.00614 0.00877 1.89791 A49 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A50 1.95448 -0.00240 -0.01198 -0.01947 -0.03143 1.92305 D1 -1.01395 0.00042 -0.00130 0.00602 0.00472 -1.00923 D2 3.12371 -0.00002 -0.00091 0.00189 0.00096 3.12466 D3 0.99751 -0.00044 0.00135 -0.00401 -0.00265 0.99485 D4 2.12568 0.00044 -0.00166 0.00703 0.00536 2.13104 D5 -0.01985 -0.00001 -0.00127 0.00289 0.00160 -0.01825 D6 -2.14605 -0.00042 0.00099 -0.00301 -0.00201 -2.14806 D7 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D8 3.13953 0.00002 -0.00038 0.00107 0.00070 3.14023 D9 -3.13953 -0.00002 0.00038 -0.00107 -0.00070 -3.14023 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.08767 -0.00032 -0.00105 -0.00673 -0.00775 3.07992 D12 -1.16323 -0.00021 -0.00086 -0.00399 -0.00483 -1.16806 D13 0.96068 -0.00027 0.00088 -0.00560 -0.00471 0.95597 D14 -1.03630 -0.00001 -0.00006 -0.00205 -0.00211 -1.03841 D15 0.99598 0.00011 0.00013 0.00069 0.00082 0.99680 D16 3.11989 0.00004 0.00188 -0.00091 0.00094 3.12083 D17 1.04683 0.00000 -0.00297 -0.00096 -0.00394 1.04289 D18 3.07911 0.00012 -0.00278 0.00178 -0.00102 3.07809 D19 -1.08017 0.00006 -0.00103 0.00017 -0.00090 -1.08106 D20 -0.94767 0.00020 -0.00155 0.00414 0.00261 -0.94506 D21 -3.10951 0.00043 0.01064 0.00462 0.01514 -3.09437 D22 1.09807 -0.00033 0.00229 -0.00126 0.00104 1.09911 D23 1.08237 0.00008 0.00184 -0.00058 0.00129 1.08366 D24 -1.07948 0.00031 0.01403 -0.00010 0.01383 -1.06564 D25 3.12811 -0.00045 0.00567 -0.00598 -0.00027 3.12784 D26 -3.10197 0.00000 -0.00087 -0.00088 -0.00172 -3.10370 D27 1.01937 0.00024 0.01132 -0.00040 0.01081 1.03018 D28 -1.05624 -0.00053 0.00297 -0.00628 -0.00329 -1.05953 D29 1.01395 -0.00042 0.00130 -0.00602 -0.00471 1.00924 D30 -2.12567 -0.00044 0.00166 -0.00702 -0.00536 -2.13104 D31 -3.12371 0.00002 0.00091 -0.00188 -0.00095 -3.12466 D32 0.01985 0.00001 0.00127 -0.00289 -0.00160 0.01825 D33 -0.99751 0.00044 -0.00136 0.00401 0.00266 -0.99485 D34 2.14605 0.00042 -0.00099 0.00301 0.00201 2.14806 D35 -0.96070 0.00027 -0.00088 0.00560 0.00471 -0.95599 D36 -3.08770 0.00032 0.00106 0.00674 0.00776 -3.07994 D37 1.16320 0.00021 0.00087 0.00400 0.00484 1.16804 D38 -3.11991 -0.00004 -0.00188 0.00092 -0.00093 -3.12084 D39 1.03627 0.00001 0.00006 0.00206 0.00212 1.03839 D40 -0.99601 -0.00011 -0.00013 -0.00068 -0.00081 -0.99681 D41 1.08015 -0.00006 0.00103 -0.00017 0.00090 1.08105 D42 -1.04685 0.00000 0.00297 0.00097 0.00395 -1.04290 D43 -3.07914 -0.00012 0.00278 -0.00177 0.00103 -3.07811 D44 3.10948 -0.00043 -0.01064 -0.00461 -0.01513 3.09435 D45 0.94764 -0.00020 0.00155 -0.00413 -0.00260 0.94504 D46 -1.09810 0.00033 -0.00229 0.00127 -0.00103 -1.09913 D47 1.07945 -0.00031 -0.01403 0.00011 -0.01382 1.06563 D48 -1.08240 -0.00008 -0.00184 0.00059 -0.00128 -1.08368 D49 -3.12814 0.00045 -0.00567 0.00600 0.00028 -3.12786 D50 -1.01939 -0.00024 -0.01132 0.00041 -0.01080 -1.03020 D51 3.10195 0.00000 0.00087 0.00089 0.00173 3.10368 D52 1.05621 0.00053 -0.00297 0.00630 0.00330 1.05951 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 2.11433 -0.00015 -0.00325 -0.00144 -0.00469 2.10964 D55 -2.10610 0.00021 -0.00058 0.00319 0.00263 -2.10348 D56 -2.11429 0.00015 0.00325 0.00142 0.00467 -2.10962 D57 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D58 2.06277 0.00036 0.00267 0.00462 0.00731 2.07008 D59 2.10615 -0.00021 0.00058 -0.00321 -0.00264 2.10351 D60 -2.06272 -0.00036 -0.00267 -0.00464 -0.00732 -2.07005 D61 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D62 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D63 2.13300 -0.00033 -0.01342 0.00084 -0.01251 2.12049 D64 -2.13885 0.00013 -0.00727 0.00746 0.00021 -2.13863 D65 -2.13295 0.00033 0.01342 -0.00086 0.01249 -2.12046 D66 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D67 2.01137 0.00046 0.00615 0.00661 0.01271 2.02408 D68 2.13890 -0.00013 0.00727 -0.00748 -0.00023 2.13867 D69 -2.01131 -0.00046 -0.00615 -0.00663 -0.01273 -2.02404 D70 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D71 1.84466 0.00018 0.00529 -0.00019 0.00510 1.84976 D72 -2.32965 0.00029 0.00491 0.00168 0.00674 -2.32291 D73 -0.24505 0.00013 0.00242 0.00191 0.00428 -0.24076 D74 -1.84471 -0.00018 -0.00529 0.00021 -0.00509 -1.84979 D75 0.24500 -0.00013 -0.00242 -0.00190 -0.00427 0.24073 D76 2.32959 -0.00029 -0.00490 -0.00167 -0.00672 2.32287 D77 0.40866 -0.00004 -0.00290 -0.00300 -0.00589 0.40277 D78 2.44807 0.00119 0.00395 0.00746 0.01153 2.45959 D79 -1.69197 -0.00109 -0.00812 -0.01015 -0.01832 -1.71029 D80 -0.40864 0.00004 0.00290 0.00300 0.00588 -0.40276 D81 -2.44804 -0.00119 -0.00395 -0.00747 -0.01153 -2.45958 D82 1.69199 0.00109 0.00812 0.01014 0.01832 1.71031 Item Value Threshold Converged? Maximum Force 0.005067 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029432 0.001800 NO RMS Displacement 0.007204 0.001200 NO Predicted change in Energy=-3.565447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621721 -0.669129 1.486671 2 6 0 -0.729153 -1.294303 0.113760 3 6 0 -0.729140 1.294300 0.113812 4 6 0 -0.621713 0.669069 1.486698 5 6 0 -2.036995 -0.778353 -0.554769 6 1 0 -2.104896 -1.169396 -1.577707 7 1 0 -2.898441 -1.171664 -0.008016 8 6 0 -2.036992 0.778390 -0.554729 9 1 0 -2.104908 1.169487 -1.577645 10 1 0 -2.898428 1.171676 -0.007941 11 1 0 -0.709341 2.386720 0.147728 12 1 0 -0.709366 -2.386725 0.147633 13 6 0 0.433464 0.775748 -0.765940 14 1 0 0.333978 1.187355 -1.776810 15 6 0 0.433463 -0.775728 -0.765961 16 1 0 0.333995 -1.187306 -1.776845 17 1 0 -0.552809 -1.280489 2.383084 18 1 0 -0.552794 1.280393 2.383136 19 8 0 1.726565 1.144035 -0.286335 20 8 0 1.726554 -1.144032 -0.286339 21 6 0 2.334365 -0.000002 0.280337 22 1 0 3.397825 -0.000005 0.017881 23 1 0 2.213480 -0.000005 1.371911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512373 0.000000 3 C 2.398194 2.588603 0.000000 4 C 1.338198 2.398194 1.512373 0.000000 5 C 2.486445 1.556787 2.540349 2.875003 0.000000 6 H 3.441001 2.183880 3.289945 3.869156 1.097236 7 H 2.769492 2.176161 3.286592 3.287242 1.093491 8 C 2.874998 2.540349 1.556787 2.486441 1.556743 9 H 3.869158 3.289956 2.183882 3.441000 2.201129 10 H 3.287220 3.286581 2.176159 2.769474 2.200840 11 H 3.337463 3.681233 1.093126 2.179643 3.503406 12 H 2.179643 1.093126 3.681233 3.337463 2.200642 13 C 2.876690 2.531928 1.547420 2.489811 2.926259 14 H 3.874301 3.295926 2.171660 3.439833 3.313443 15 C 2.489806 1.547419 2.531929 2.876684 2.479470 16 H 3.439832 2.171663 3.295938 3.874303 2.698575 17 H 1.087228 2.276208 3.436601 2.146866 3.329554 18 H 2.146866 3.436601 2.276208 1.087229 3.882341 19 O 3.456236 3.483694 2.492626 2.980546 4.234621 20 O 2.980520 2.492621 3.483679 3.456206 3.790788 21 C 3.262120 3.329882 3.329867 3.262111 4.517967 22 H 4.331493 4.326240 4.326231 4.331487 5.520056 23 H 2.915349 3.452136 3.452108 2.915331 4.731221 6 7 8 9 10 6 H 0.000000 7 H 1.758877 0.000000 8 C 2.201128 2.200841 0.000000 9 H 2.338883 2.928211 1.097236 0.000000 10 H 2.928220 2.343340 1.093491 1.758877 0.000000 11 H 4.191738 4.180732 2.200643 2.531042 2.508519 12 H 2.531046 2.508515 3.503406 4.191749 4.180719 13 C 3.299367 3.932996 2.479470 2.693924 3.439887 14 H 3.397356 4.375173 2.698562 2.447070 3.684778 15 C 2.693915 3.439888 2.926269 3.299397 3.932998 16 H 2.447073 3.684785 3.313474 3.397411 4.375200 17 H 4.255489 3.351297 3.882335 4.909050 4.151149 18 H 4.909049 4.151174 3.329549 4.255483 3.351278 19 O 4.658294 5.179827 3.790791 4.043305 4.633447 20 O 4.043301 4.633444 4.234621 4.658319 5.179813 21 C 4.952459 5.370121 4.517963 4.952469 5.370108 22 H 5.847506 6.404406 5.520056 5.847520 6.404397 23 H 5.358740 5.422980 4.731210 5.358737 5.422953 11 12 13 14 15 11 H 0.000000 12 H 4.773445 0.000000 13 C 2.176241 3.484524 0.000000 14 H 2.496165 4.191193 1.095982 0.000000 15 C 3.484524 2.176241 1.551476 2.210296 0.000000 16 H 4.191205 2.496162 2.210295 2.374661 1.095982 17 H 4.297644 2.499102 3.888084 4.917455 3.338264 18 H 2.499103 4.297644 3.338270 4.254430 3.888078 19 O 2.768811 4.311422 1.427503 2.040267 2.363820 20 O 4.311404 2.768813 2.363821 3.097763 1.427504 21 C 3.870165 3.870189 2.304323 3.105353 2.304326 22 H 4.752066 4.752083 3.162847 3.744049 3.162846 23 H 3.967110 3.967155 2.888019 3.854451 2.888027 16 17 18 19 20 16 H 0.000000 17 H 4.254423 0.000000 18 H 4.917456 2.560881 0.000000 19 O 3.097745 4.266106 3.512855 0.000000 20 O 2.040270 3.512824 4.266071 2.288067 0.000000 21 C 3.105346 3.794334 3.794320 1.413987 1.413988 22 H 3.744033 4.779261 4.779251 2.048045 2.048047 23 H 3.854454 3.211613 3.211583 2.072606 2.072604 21 22 23 21 C 0.000000 22 H 1.095367 0.000000 23 H 1.098248 1.798909 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 -0.629704 -0.669121 1.480684 2 6 0 -0.728914 -1.294303 0.107157 3 6 0 -0.728902 1.294300 0.107195 4 6 0 -0.629697 0.669077 1.480704 5 6 0 -2.032729 -0.778356 -0.569193 6 1 0 -2.094505 -1.169405 -1.592517 7 1 0 -2.897434 -1.171665 -0.027605 8 6 0 -2.032727 0.778386 -0.569161 9 1 0 -2.094517 1.169478 -1.592467 10 1 0 -2.897421 1.171675 -0.027543 11 1 0 -0.709306 2.386721 0.141224 12 1 0 -0.709330 -2.386725 0.141154 13 6 0 0.438950 0.775743 -0.765577 14 1 0 0.345518 1.187345 -1.777027 15 6 0 0.438949 -0.775732 -0.765590 16 1 0 0.345535 -1.187316 -1.777050 17 1 0 -0.566160 -1.280476 2.377497 18 1 0 -0.566146 1.280405 2.377535 19 8 0 1.729156 1.144034 -0.278241 20 8 0 1.729145 -1.144034 -0.278233 21 6 0 2.333552 0.000000 0.292066 22 1 0 3.398564 -0.000005 0.035982 23 1 0 2.206133 0.000002 1.382897 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387994 1.1642244 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 675.1337629483 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Product_endo\aoz15_endo_product_from_IRC_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000138 -0.000001 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) = -500.585670345 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 -0.000161336 -0.001030188 -0.000226003 2 6 -0.000287220 0.000624262 0.000754552 3 6 -0.000287310 -0.000624240 0.000754570 4 6 -0.000160927 0.001030202 -0.000225987 5 6 0.000020252 0.000312623 -0.000024914 6 1 -0.000016226 0.000056645 -0.000164550 7 1 -0.000461767 0.000083721 0.000175228 8 6 0.000020246 -0.000312629 -0.000024908 9 1 -0.000016169 -0.000056627 -0.000164580 10 1 -0.000461824 -0.000083688 0.000175118 11 1 0.000008583 0.000486069 0.000036169 12 1 0.000008631 -0.000486058 0.000036135 13 6 0.001284611 0.001192574 0.000418353 14 1 0.000100938 0.000153557 -0.000575803 15 6 0.001284736 -0.001192782 0.000418612 16 1 0.000100855 -0.000153593 -0.000575705 17 1 0.000027267 0.000409686 -0.000182555 18 1 0.000027289 -0.000409713 -0.000182612 19 8 -0.001058612 -0.001004343 -0.000148192 20 8 -0.001058480 0.001004690 -0.000148725 21 6 0.000271086 -0.000000315 -0.000764269 22 1 0.000711261 0.000000016 -0.000119075 23 1 0.000104116 0.000000132 0.000759140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284736 RMS 0.000528795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845805 RMS 0.000256578 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 2.5714D-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 0.32586 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 --- 0.37868 0.39061 0.51517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.24358096D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07019 -0.07019 Iteration 1 RMS(Cart)= 0.00577074 RMS(Int)= 0.00002395 Iteration 2 RMS(Cart)= 0.00002845 RMS(Int)= 0.00000535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R2 2.52883 0.00035 0.00031 0.00052 0.00082 2.52965 R3 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R4 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94354 R5 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R6 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R7 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R8 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94354 R9 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R10 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R11 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R12 2.07348 0.00014 -0.00008 0.00032 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 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R16 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R17 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R18 2.93186 0.00063 0.00018 0.00268 0.00285 2.93472 R19 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R20 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R21 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R22 2.67205 -0.00006 -0.00106 -0.00050 -0.00155 2.67049 R23 2.67205 -0.00006 -0.00106 -0.00050 -0.00156 2.67049 R24 2.06994 0.00072 0.00034 0.00211 0.00245 2.07239 R25 2.07539 0.00074 0.00051 0.00221 0.00272 2.07810 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 A3 2.16795 -0.00028 -0.00090 -0.00194 -0.00284 2.16511 A4 1.88863 -0.00017 0.00018 -0.00061 -0.00044 1.88819 A5 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A6 1.90094 0.00010 -0.00009 0.00045 0.00036 1.90130 A7 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93857 A8 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A9 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A10 1.88862 -0.00017 0.00018 -0.00061 -0.00043 1.88819 A11 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A12 1.90095 0.00010 -0.00009 0.00045 0.00036 1.90130 A13 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93857 A14 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A15 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A16 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A17 2.16795 -0.00028 -0.00090 -0.00194 -0.00284 2.16511 A18 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 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 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A27 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A28 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A29 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A30 1.86420 0.00004 0.00041 0.00052 0.00092 1.86512 A31 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A32 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A33 1.98571 0.00045 0.00001 0.00327 0.00328 1.98899 A34 1.95578 0.00007 -0.00051 -0.00088 -0.00139 1.95439 A35 1.87048 -0.00010 0.00104 -0.00090 0.00014 1.87062 A36 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A37 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A38 1.90745 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 -0.00051 -0.00088 -0.00139 1.95439 A41 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A42 1.87048 -0.00010 0.00104 -0.00090 0.00014 1.87063 A43 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 A44 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 A45 1.88518 -0.00064 0.00030 -0.00122 -0.00095 1.88423 A46 1.89790 0.00027 0.00062 0.00143 0.00204 1.89995 A47 1.92945 0.00011 0.00038 0.00007 0.00045 1.92990 A48 1.89791 0.00027 0.00062 0.00143 0.00205 1.89995 A49 1.92945 0.00011 0.00038 0.00007 0.00046 1.92990 A50 1.92305 -0.00013 -0.00221 -0.00172 -0.00392 1.91913 D1 -1.00923 -0.00001 0.00033 -0.00043 -0.00009 -1.00933 D2 3.12466 0.00003 0.00007 0.00049 0.00056 3.12522 D3 0.99485 0.00008 -0.00019 0.00082 0.00063 0.99548 D4 2.13104 -0.00002 0.00038 0.00094 0.00132 2.13236 D5 -0.01825 0.00002 0.00011 0.00186 0.00197 -0.01628 D6 -2.14806 0.00007 -0.00014 0.00219 0.00205 -2.14601 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14023 -0.00001 0.00005 0.00141 0.00146 -3.14149 D9 -3.14023 0.00001 -0.00005 -0.00141 -0.00146 3.14150 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.07992 -0.00001 -0.00054 -0.00062 -0.00117 3.07875 D12 -1.16806 0.00013 -0.00034 0.00142 0.00109 -1.16698 D13 0.95597 -0.00001 -0.00033 0.00030 -0.00003 0.95594 D14 -1.03841 -0.00008 -0.00015 -0.00162 -0.00176 -1.04017 D15 0.99680 0.00006 0.00006 0.00043 0.00049 0.99729 D16 3.12083 -0.00008 0.00007 -0.00069 -0.00063 3.12020 D17 1.04289 -0.00010 -0.00028 -0.00143 -0.00171 1.04118 D18 3.07809 0.00004 -0.00007 0.00062 0.00055 3.07864 D19 -1.08106 -0.00010 -0.00006 -0.00050 -0.00057 -1.08163 D20 -0.94506 0.00005 0.00018 -0.00021 -0.00002 -0.94508 D21 -3.09437 0.00007 0.00106 0.00133 0.00239 -3.09198 D22 1.09911 -0.00010 0.00007 0.00015 0.00021 1.09932 D23 1.08366 -0.00004 0.00009 -0.00010 -0.00001 1.08365 D24 -1.06564 -0.00003 0.00097 0.00143 0.00240 -1.06325 D25 3.12784 -0.00020 -0.00002 0.00025 0.00022 3.12806 D26 -3.10370 0.00004 -0.00012 0.00015 0.00003 -3.10367 D27 1.03018 0.00005 0.00076 0.00168 0.00244 1.03262 D28 -1.05953 -0.00012 -0.00023 0.00050 0.00026 -1.05926 D29 1.00924 0.00001 -0.00033 0.00042 0.00009 1.00933 D30 -2.13104 0.00002 -0.00038 -0.00094 -0.00132 -2.13236 D31 -3.12466 -0.00003 -0.00007 -0.00049 -0.00056 -3.12522 D32 0.01825 -0.00002 -0.00011 -0.00186 -0.00197 0.01628 D33 -0.99485 -0.00008 0.00019 -0.00083 -0.00064 -0.99549 D34 2.14806 -0.00007 0.00014 -0.00219 -0.00205 2.14601 D35 -0.95599 0.00001 0.00033 -0.00029 0.00004 -0.95595 D36 -3.07994 0.00001 0.00054 0.00063 0.00118 -3.07876 D37 1.16804 -0.00013 0.00034 -0.00142 -0.00108 1.16696 D38 -3.12084 0.00008 -0.00007 0.00070 0.00063 -3.12021 D39 1.03839 0.00008 0.00015 0.00162 0.00177 1.04016 D40 -0.99681 -0.00006 -0.00006 -0.00042 -0.00048 -0.99730 D41 1.08105 0.00010 0.00006 0.00051 0.00058 1.08162 D42 -1.04290 0.00010 0.00028 0.00144 0.00171 -1.04119 D43 -3.07811 -0.00004 0.00007 -0.00061 -0.00054 -3.07865 D44 3.09435 -0.00007 -0.00106 -0.00132 -0.00238 3.09197 D45 0.94504 -0.00005 -0.00018 0.00021 0.00003 0.94507 D46 -1.09913 0.00010 -0.00007 -0.00014 -0.00021 -1.09934 D47 1.06563 0.00003 -0.00097 -0.00142 -0.00239 1.06323 D48 -1.08368 0.00004 -0.00009 0.00011 0.00002 -1.08366 D49 -3.12786 0.00020 0.00002 -0.00024 -0.00022 -3.12807 D50 -1.03020 -0.00005 -0.00076 -0.00168 -0.00243 -1.03263 D51 3.10368 -0.00004 0.00012 -0.00014 -0.00003 3.10366 D52 1.05951 0.00012 0.00023 -0.00050 -0.00026 1.05925 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D54 2.10964 0.00002 -0.00033 -0.00010 -0.00043 2.10921 D55 -2.10348 -0.00009 0.00018 -0.00134 -0.00115 -2.10463 D56 -2.10962 -0.00002 0.00033 0.00009 0.00042 -2.10919 D57 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D58 2.07008 -0.00011 0.00051 -0.00124 -0.00072 2.06936 D59 2.10351 0.00009 -0.00019 0.00132 0.00114 2.10464 D60 -2.07005 0.00011 -0.00051 0.00122 0.00071 -2.06934 D61 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D62 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D63 2.12049 -0.00005 -0.00088 -0.00090 -0.00178 2.11871 D64 -2.13863 -0.00029 0.00002 -0.00289 -0.00288 -2.14151 D65 -2.12046 0.00005 0.00088 0.00089 0.00177 -2.11869 D66 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D67 2.02408 -0.00024 0.00089 -0.00200 -0.00110 2.02298 D68 2.13867 0.00029 -0.00002 0.00288 0.00287 2.14154 D69 -2.02404 0.00024 -0.00089 0.00198 0.00109 -2.02295 D70 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D71 1.84976 -0.00005 0.00036 0.00748 0.00784 1.85760 D72 -2.32291 0.00017 0.00047 0.00923 0.00971 -2.31320 D73 -0.24076 0.00007 0.00030 0.00736 0.00767 -0.23309 D74 -1.84979 0.00005 -0.00036 -0.00747 -0.00783 -1.85762 D75 0.24073 -0.00007 -0.00030 -0.00735 -0.00766 0.23307 D76 2.32287 -0.00017 -0.00047 -0.00922 -0.00970 2.31317 D77 0.40277 -0.00028 -0.00041 -0.01303 -0.01344 0.38933 D78 2.45959 -0.00016 0.00081 -0.01123 -0.01042 2.44918 D79 -1.71029 -0.00008 -0.00129 -0.01239 -0.01367 -1.72396 D80 -0.40276 0.00028 0.00041 0.01303 0.01344 -0.38932 D81 -2.45958 0.00016 -0.00081 0.01122 0.01041 -2.44917 D82 1.71031 0.00008 0.00129 0.01238 0.01367 1.72397 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.045428 0.001800 NO RMS Displacement 0.005770 0.001200 NO Predicted change in Energy=-3.113985D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627989 -0.669346 1.488046 2 6 0 -0.731614 -1.294432 0.115875 3 6 0 -0.731603 1.294430 0.115926 4 6 0 -0.627982 0.669288 1.488073 5 6 0 -2.038583 -0.778108 -0.556088 6 1 0 -2.103677 -1.168144 -1.579732 7 1 0 -2.902947 -1.169678 -0.011708 8 6 0 -2.038580 0.778143 -0.556052 9 1 0 -2.103681 1.168228 -1.579677 10 1 0 -2.902936 1.169692 -0.011645 11 1 0 -0.712416 2.387503 0.150355 12 1 0 -0.712436 -2.387506 0.150261 13 6 0 0.435007 0.776504 -0.761884 14 1 0 0.336337 1.187035 -1.774241 15 6 0 0.435005 -0.776481 -0.761909 16 1 0 0.336346 -1.186979 -1.774280 17 1 0 -0.560098 -1.277897 2.385909 18 1 0 -0.560085 1.277803 2.385960 19 8 0 1.727011 1.142976 -0.282916 20 8 0 1.727001 -1.142971 -0.282934 21 6 0 2.342751 -0.000004 0.275200 22 1 0 3.404644 -0.000005 0.001236 23 1 0 2.237519 -0.000013 1.369838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511398 0.000000 3 C 2.397887 2.588863 0.000000 4 C 1.338634 2.397887 1.511398 0.000000 5 C 2.485978 1.557657 2.540711 2.874603 0.000000 6 H 3.440598 2.184854 3.289699 3.868496 1.097366 7 H 2.770384 2.178652 3.286769 3.287340 1.093984 8 C 2.874600 2.540711 1.557657 2.485977 1.556251 9 H 3.868497 3.289705 2.184856 3.440598 2.200044 10 H 3.287327 3.286763 2.178651 2.770375 2.199419 11 H 3.337794 3.682147 1.093783 2.179192 3.504122 12 H 2.179192 1.093783 3.682147 3.337793 2.201763 13 C 2.877956 2.533821 1.549122 2.490732 2.928792 14 H 3.875383 3.297080 2.173652 3.441026 3.314503 15 C 2.490729 1.549122 2.533820 2.877952 2.482137 16 H 3.441026 2.173654 3.297088 3.875384 2.700270 17 H 1.086785 2.276564 3.434982 2.145285 3.330323 18 H 2.145285 3.434982 2.276565 1.086785 3.881800 19 O 3.459312 3.484943 2.495355 2.984421 4.236140 20 O 2.984405 2.495351 3.484932 3.459291 3.793068 21 C 3.277852 3.339559 3.339549 3.277845 4.526873 22 H 4.349799 4.335587 4.335580 4.349794 5.526733 23 H 2.945016 3.473283 3.473265 2.945002 4.753912 6 7 8 9 10 6 H 0.000000 7 H 1.759981 0.000000 8 C 2.200044 2.199420 0.000000 9 H 2.336373 2.926287 1.097366 0.000000 10 H 2.926293 2.339370 1.093984 1.759981 0.000000 11 H 4.191830 4.180697 2.201763 2.532836 2.511511 12 H 2.532838 2.511509 3.504122 4.191836 4.180689 13 C 3.300826 3.936030 2.482137 2.695769 3.443737 14 H 3.396818 4.376480 2.700261 2.447835 3.687809 15 C 2.695764 3.443738 2.928798 3.300843 3.936031 16 H 2.447839 3.687815 3.314522 3.396852 4.376497 17 H 4.256876 3.353986 3.881796 4.908365 4.150644 18 H 4.908365 4.150660 3.330321 4.256873 3.353975 19 O 4.658022 5.182512 3.793070 4.044307 4.637964 20 O 4.044306 4.637962 4.236139 4.658037 5.182502 21 C 4.957423 5.382175 4.526870 4.957428 5.382166 22 H 5.848556 6.415139 5.526732 5.848564 6.415132 23 H 5.376846 5.449879 4.753904 5.376843 5.449861 11 12 13 14 15 11 H 0.000000 12 H 4.775009 0.000000 13 C 2.178090 3.487062 0.000000 14 H 2.499015 4.192968 1.096876 0.000000 15 C 3.487061 2.178090 1.552986 2.211323 0.000000 16 H 4.192975 2.499013 2.211322 2.374014 1.096876 17 H 4.296051 2.500513 3.888368 4.917960 3.339222 18 H 2.500513 4.296051 3.339226 4.256651 3.888363 19 O 2.772611 4.313102 1.425827 2.039599 2.362843 20 O 4.313090 2.772612 2.362843 3.096268 1.425828 21 C 3.879410 3.879426 2.306078 3.104025 2.306080 22 H 4.761576 4.761588 3.162920 3.738434 3.162919 23 H 3.986162 3.986192 2.897632 3.861193 2.897638 16 17 18 19 20 16 H 0.000000 17 H 4.256648 0.000000 18 H 4.917960 2.555700 0.000000 19 O 3.096256 4.267800 3.517369 0.000000 20 O 2.039601 3.517350 4.267775 2.285947 0.000000 21 C 3.104020 3.809808 3.809798 1.413164 1.413165 22 H 3.738425 4.799880 4.799872 2.049781 2.049783 23 H 3.861195 3.239143 3.239121 2.073316 2.073315 21 22 23 21 C 0.000000 22 H 1.096664 0.000000 23 H 1.099685 1.798680 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 -0.669333 1.480453 2 6 0 -0.730991 -1.294432 0.107611 3 6 0 -0.730981 1.294430 0.107638 4 6 0 -0.636753 0.669301 1.480467 5 6 0 -2.033331 -0.778114 -0.573286 6 1 0 -2.091416 -1.168161 -1.597348 7 1 0 -2.901399 -1.169680 -0.034831 8 6 0 -2.033328 0.778136 -0.573265 9 1 0 -2.091422 1.168212 -1.597315 10 1 0 -2.901390 1.169690 -0.034790 11 1 0 -0.712030 2.387503 0.142187 12 1 0 -0.712048 -2.387506 0.142138 13 6 0 0.441610 0.776497 -0.762163 14 1 0 0.349871 1.187018 -1.775175 15 6 0 0.441609 -0.776489 -0.762172 16 1 0 0.349881 -1.186996 -1.775191 17 1 0 -0.575015 -1.277875 2.378766 18 1 0 -0.575003 1.277825 2.378792 19 8 0 1.730305 1.142973 -0.274366 20 8 0 1.730296 -1.142974 -0.274362 21 6 0 2.342212 -0.000001 0.287961 22 1 0 3.405954 -0.000004 0.021272 23 1 0 2.229490 0.000000 1.381854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401224 1.1612030 1.0588838 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 674.8119325238 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Product_endo\aoz15_endo_product_from_IRC_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000691 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) = -500.585701013 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 0.000130934 -0.000139878 -0.000073817 2 6 -0.000091091 -0.000002527 0.000342820 3 6 -0.000091101 0.000002557 0.000342809 4 6 0.000130859 0.000139922 -0.000073821 5 6 0.000250156 0.000136895 -0.000059068 6 1 -0.000039013 -0.000046438 -0.000024522 7 1 -0.000019156 -0.000070066 0.000044349 8 6 0.000250159 -0.000136893 -0.000058936 9 1 -0.000038948 0.000046469 -0.000024513 10 1 -0.000019212 0.000070071 0.000044280 11 1 -0.000005235 0.000089846 -0.000029058 12 1 -0.000005209 -0.000089848 -0.000029090 13 6 0.000250605 0.000267974 -0.000239297 14 1 0.000015813 0.000036077 -0.000066592 15 6 0.000250681 -0.000268026 -0.000239142 16 1 0.000015764 -0.000036154 -0.000066507 17 1 -0.000003278 0.000024577 -0.000076555 18 1 -0.000003269 -0.000024577 -0.000076575 19 8 -0.000520975 0.000200146 0.000155614 20 8 -0.000520780 -0.000199963 0.000155341 21 6 0.000235703 -0.000000135 0.000267596 22 1 -0.000063318 -0.000000056 -0.000272903 23 1 -0.000110087 0.000000026 0.000057588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520975 RMS 0.000163621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389383 RMS 0.000088605 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 1.2470D-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 0.01054 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 0.08234 Eigenvalues --- 0.08376 0.08836 0.09662 0.10132 0.10201 Eigenvalues --- 0.11745 0.12148 0.12403 0.15059 0.16000 Eigenvalues --- 0.16866 0.18519 0.21744 0.23611 0.24235 Eigenvalues --- 0.25346 0.25538 0.27290 0.28069 0.28748 Eigenvalues --- 0.29838 0.32515 0.32905 0.33014 0.33088 Eigenvalues --- 0.33192 0.33195 0.33347 0.33381 0.33759 Eigenvalues --- 0.33924 0.34910 0.35921 0.36215 0.36249 Eigenvalues --- 0.37306 0.39088 0.51350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00233060D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98042 0.03860 -0.01902 Iteration 1 RMS(Cart)= 0.00124748 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R2 2.52965 0.00013 0.00007 0.00019 0.00025 2.52991 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.94354 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R5 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R6 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R7 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R8 2.94354 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R9 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R10 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R11 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 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 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R16 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R17 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R18 2.93472 0.00026 -0.00001 0.00178 0.00178 2.93649 R19 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R20 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R21 2.69442 -0.00039 -0.00024 -0.00113 -0.00136 2.69306 R22 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R23 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R24 2.07239 0.00001 0.00004 0.00025 0.00029 2.07269 R25 2.07810 0.00007 0.00008 0.00042 0.00050 2.07861 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A2 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A3 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A4 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A5 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A6 1.90130 -0.00006 -0.00003 -0.00081 -0.00085 1.90046 A7 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A8 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85087 A9 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A10 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A11 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A12 1.90130 -0.00006 -0.00003 -0.00081 -0.00085 1.90046 A13 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A14 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A15 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A16 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A17 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A18 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 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 1.86495 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 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A27 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A28 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A29 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A30 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A31 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A32 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A33 1.98899 -0.00024 -0.00006 -0.00200 -0.00207 1.98693 A34 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A35 1.87062 0.00007 0.00028 0.00062 0.00090 1.87152 A36 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A37 1.91170 0.00000 0.00005 -0.00024 -0.00019 1.91152 A38 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A39 1.98899 -0.00024 -0.00006 -0.00200 -0.00207 1.98692 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 1.87063 0.00007 0.00028 0.00062 0.00090 1.87153 A43 1.89611 -0.00013 -0.00006 0.00092 0.00086 1.89697 A44 1.89611 -0.00013 -0.00006 0.00092 0.00086 1.89697 A45 1.88423 0.00010 0.00010 0.00053 0.00063 1.88486 A46 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89919 A47 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A48 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A49 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A50 1.91913 0.00019 -0.00052 0.00142 0.00090 1.92003 D1 -1.00933 0.00010 0.00009 0.00092 0.00101 -1.00832 D2 3.12522 0.00002 0.00001 0.00027 0.00028 3.12550 D3 0.99548 0.00003 -0.00006 0.00079 0.00073 0.99622 D4 2.13236 0.00006 0.00008 0.00090 0.00097 2.13333 D5 -0.01628 -0.00002 -0.00001 0.00025 0.00024 -0.01604 D6 -2.14601 0.00000 -0.00008 0.00077 0.00069 -2.14532 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14149 -0.00004 -0.00002 -0.00002 -0.00004 -3.14153 D9 3.14150 0.00004 0.00002 0.00002 0.00004 3.14153 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.07875 -0.00003 -0.00012 -0.00030 -0.00042 3.07833 D12 -1.16698 -0.00008 -0.00011 -0.00064 -0.00075 -1.16773 D13 0.95594 -0.00009 -0.00009 -0.00083 -0.00092 0.95501 D14 -1.04017 0.00004 -0.00001 0.00050 0.00050 -1.03968 D15 0.99729 0.00000 0.00001 0.00016 0.00017 0.99745 D16 3.12020 -0.00002 0.00003 -0.00004 -0.00001 3.12019 D17 1.04118 0.00004 -0.00004 0.00034 0.00030 1.04148 D18 3.07864 0.00000 -0.00003 0.00000 -0.00003 3.07861 D19 -1.08163 -0.00002 -0.00001 -0.00020 -0.00021 -1.08184 D20 -0.94508 -0.00001 0.00005 -0.00047 -0.00042 -0.94550 D21 -3.09198 -0.00004 0.00024 -0.00169 -0.00144 -3.09343 D22 1.09932 -0.00005 0.00002 -0.00181 -0.00180 1.09753 D23 1.08365 -0.00001 0.00002 -0.00009 -0.00007 1.08358 D24 -1.06325 -0.00004 0.00022 -0.00131 -0.00109 -1.06434 D25 3.12806 -0.00005 -0.00001 -0.00143 -0.00144 3.12661 D26 -3.10367 0.00000 -0.00003 -0.00020 -0.00024 -3.10390 D27 1.03262 -0.00003 0.00016 -0.00142 -0.00126 1.03136 D28 -1.05926 -0.00004 -0.00007 -0.00154 -0.00161 -1.06087 D29 1.00933 -0.00010 -0.00009 -0.00092 -0.00101 1.00832 D30 -2.13236 -0.00006 -0.00008 -0.00090 -0.00097 -2.13333 D31 -3.12522 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D32 0.01628 0.00002 0.00001 -0.00025 -0.00024 0.01604 D33 -0.99549 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D34 2.14601 0.00000 0.00008 -0.00077 -0.00069 2.14532 D35 -0.95595 0.00009 0.00009 0.00084 0.00093 -0.95502 D36 -3.07876 0.00003 0.00012 0.00030 0.00042 -3.07834 D37 1.16696 0.00008 0.00011 0.00064 0.00076 1.16772 D38 -3.12021 0.00002 -0.00003 0.00004 0.00001 -3.12020 D39 1.04016 -0.00004 0.00001 -0.00050 -0.00049 1.03967 D40 -0.99730 0.00000 -0.00001 -0.00016 -0.00016 -0.99746 D41 1.08162 0.00002 0.00001 0.00020 0.00021 1.08183 D42 -1.04119 -0.00004 0.00004 -0.00034 -0.00029 -1.04148 D43 -3.07865 0.00000 0.00003 0.00001 0.00004 -3.07861 D44 3.09197 0.00004 -0.00024 0.00169 0.00145 3.09342 D45 0.94507 0.00001 -0.00005 0.00048 0.00043 0.94550 D46 -1.09934 0.00005 -0.00002 0.00182 0.00180 -1.09754 D47 1.06323 0.00004 -0.00022 0.00131 0.00110 1.06433 D48 -1.08366 0.00001 -0.00002 0.00010 0.00007 -1.08359 D49 -3.12807 0.00005 0.00001 0.00144 0.00145 -3.12662 D50 -1.03263 0.00003 -0.00016 0.00142 0.00126 -1.03137 D51 3.10366 0.00000 0.00003 0.00021 0.00024 3.10390 D52 1.05925 0.00004 0.00007 0.00155 0.00162 1.06086 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10921 0.00004 -0.00008 0.00057 0.00048 2.10970 D55 -2.10463 0.00005 0.00007 0.00029 0.00037 -2.10426 D56 -2.10919 -0.00004 0.00008 -0.00057 -0.00049 -2.10969 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D58 2.06936 0.00001 0.00015 -0.00028 -0.00012 2.06923 D59 2.10464 -0.00005 -0.00007 -0.00030 -0.00037 2.10427 D60 -2.06934 -0.00001 -0.00015 0.00027 0.00011 -2.06922 D61 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D62 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D63 2.11871 0.00011 -0.00020 0.00140 0.00120 2.11991 D64 -2.14151 0.00023 0.00006 0.00248 0.00254 -2.13897 D65 -2.11869 -0.00011 0.00020 -0.00141 -0.00121 -2.11990 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D67 2.02298 0.00013 0.00026 0.00107 0.00133 2.02431 D68 2.14154 -0.00023 -0.00006 -0.00249 -0.00255 2.13899 D69 -2.02295 -0.00013 -0.00026 -0.00108 -0.00134 -2.02429 D70 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D71 1.85760 -0.00004 -0.00006 0.00190 0.00184 1.85944 D72 -2.31320 -0.00002 -0.00006 0.00223 0.00217 -2.31103 D73 -0.23309 0.00004 -0.00007 0.00327 0.00320 -0.22989 D74 -1.85762 0.00004 0.00006 -0.00189 -0.00183 -1.85945 D75 0.23307 -0.00004 0.00007 -0.00326 -0.00319 0.22988 D76 2.31317 0.00002 0.00006 -0.00222 -0.00216 2.31101 D77 0.38933 -0.00005 0.00015 -0.00550 -0.00535 0.38398 D78 2.44918 -0.00016 0.00042 -0.00673 -0.00631 2.44287 D79 -1.72396 -0.00001 -0.00008 -0.00562 -0.00570 -1.72966 D80 -0.38932 0.00005 -0.00015 0.00550 0.00535 -0.38398 D81 -2.44917 0.00016 -0.00042 0.00673 0.00631 -2.44286 D82 1.72397 0.00001 0.00008 0.00562 0.00570 1.72967 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005746 0.001800 NO RMS Displacement 0.001248 0.001200 NO Predicted change in Energy=-4.989147D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627061 -0.669412 1.487380 2 6 0 -0.732040 -1.294665 0.115762 3 6 0 -0.732031 1.294664 0.115813 4 6 0 -0.627056 0.669356 1.487406 5 6 0 -2.038584 -0.778047 -0.556459 6 1 0 -2.103882 -1.168316 -1.580071 7 1 0 -2.903025 -1.169600 -0.011930 8 6 0 -2.038581 0.778081 -0.556426 9 1 0 -2.103882 1.168395 -1.580020 10 1 0 -2.903017 1.169615 -0.011875 11 1 0 -0.713099 2.387914 0.150134 12 1 0 -0.713116 -2.387917 0.150040 13 6 0 0.434802 0.776976 -0.762018 14 1 0 0.337438 1.188093 -1.774467 15 6 0 0.434799 -0.776950 -0.762044 16 1 0 0.337442 -1.188031 -1.774509 17 1 0 -0.558284 -1.277509 2.385317 18 1 0 -0.558275 1.277417 2.385368 19 8 0 1.724879 1.143307 -0.279908 20 8 0 1.724871 -1.143302 -0.279935 21 6 0 2.341905 -0.000006 0.276322 22 1 0 3.402874 -0.000006 -0.001804 23 1 0 2.239916 -0.000020 1.371534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511058 0.000000 3 C 2.397876 2.589329 0.000000 4 C 1.338768 2.397876 1.511058 0.000000 5 C 2.486258 1.557509 2.540701 2.874852 0.000000 6 H 3.440808 2.184894 3.290025 3.868782 1.097431 7 H 2.770944 2.178330 3.286660 3.287827 1.094113 8 C 2.874850 2.540701 1.557509 2.486257 1.556127 9 H 3.868782 3.290029 2.184895 3.440808 2.200131 10 H 3.287820 3.286656 2.178330 2.770938 2.199364 11 H 3.338094 3.682789 1.093953 2.179253 3.504211 12 H 2.179252 1.093953 3.682789 3.338094 2.201747 13 C 2.877391 2.534504 1.549222 2.489785 2.928820 14 H 3.875594 3.298611 2.174461 3.440807 3.315830 15 C 2.489783 1.549221 2.534504 2.877389 2.481913 16 H 3.440806 2.174462 3.298616 3.875595 2.701339 17 H 1.086648 2.276262 3.434663 2.145054 3.330886 18 H 2.145054 3.434663 2.276262 1.086648 3.882086 19 O 3.455557 3.483778 2.493173 2.979870 4.234588 20 O 2.979859 2.493171 3.483772 3.455544 3.791236 21 C 3.275595 3.339320 3.339314 3.275591 4.526318 22 H 4.348120 4.334453 4.334449 4.348118 5.524713 23 H 2.946365 3.476434 3.476422 2.946357 4.756895 6 7 8 9 10 6 H 0.000000 7 H 1.760027 0.000000 8 C 2.200131 2.199364 0.000000 9 H 2.336712 2.926390 1.097431 0.000000 10 H 2.926393 2.339215 1.094113 1.760028 0.000000 11 H 4.192214 4.180664 2.201747 2.532772 2.511223 12 H 2.532773 2.511221 3.504211 4.192218 4.180659 13 C 3.301255 3.936099 2.481912 2.695784 3.443532 14 H 3.398602 4.377882 2.701333 2.449130 3.688851 15 C 2.695781 3.443533 2.928824 3.301265 3.936100 16 H 2.449133 3.688854 3.315842 3.398622 4.377893 17 H 4.257358 3.355034 3.882084 4.908688 4.151230 18 H 4.908688 4.151239 3.330884 4.257356 3.355027 19 O 4.657621 5.180622 3.791237 4.043554 4.635726 20 O 4.043554 4.635725 4.234587 4.657630 5.180616 21 C 4.957434 5.381480 4.526316 4.957437 5.381475 22 H 5.846386 6.413456 5.524713 5.846391 6.413452 23 H 5.380099 5.452682 4.756890 5.380097 5.452671 11 12 13 14 15 11 H 0.000000 12 H 4.775831 0.000000 13 C 2.178261 3.487995 0.000000 14 H 2.499458 4.194667 1.097064 0.000000 15 C 3.487995 2.178261 1.553926 2.212662 0.000000 16 H 4.194672 2.499457 2.212661 2.376124 1.097065 17 H 4.295968 2.500688 3.887524 4.917857 3.338062 18 H 2.500689 4.295967 3.338065 4.256114 3.887521 19 O 2.770870 4.312564 1.425106 2.039781 2.363080 20 O 4.312557 2.770871 2.363080 3.097418 1.425107 21 C 3.879579 3.879589 2.306272 3.104062 2.306273 22 H 4.760933 4.760940 3.160866 3.735078 3.160866 23 H 3.989279 3.989298 2.900724 3.863723 2.900728 16 17 18 19 20 16 H 0.000000 17 H 4.256111 0.000000 18 H 4.917857 2.554926 0.000000 19 O 3.097411 4.263403 3.512046 0.000000 20 O 2.039783 3.512033 4.263387 2.286609 0.000000 21 C 3.104059 3.806701 3.806695 1.413250 1.413250 22 H 3.735072 4.798035 4.798030 2.049432 2.049433 23 H 3.863724 3.238774 3.238761 2.073576 2.073575 21 22 23 21 C 0.000000 22 H 1.096818 0.000000 23 H 1.099951 1.799591 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 -0.669394 1.480110 2 6 0 -0.730908 -1.294665 0.107925 3 6 0 -0.730902 1.294664 0.107943 4 6 0 -0.633725 0.669374 1.480119 5 6 0 -2.033610 -0.778057 -0.571720 6 1 0 -2.093087 -1.168340 -1.595681 7 1 0 -2.901132 -1.169605 -0.032109 8 6 0 -2.033608 0.778071 -0.571706 9 1 0 -2.093089 1.168372 -1.595660 10 1 0 -2.901127 1.169610 -0.032084 11 1 0 -0.712167 2.387915 0.142357 12 1 0 -0.712177 -2.387916 0.142325 13 6 0 0.440903 0.776966 -0.763234 14 1 0 0.349296 1.188069 -1.776225 15 6 0 0.440902 -0.776960 -0.763240 16 1 0 0.349303 -1.188055 -1.776236 17 1 0 -0.570058 -1.277479 2.378432 18 1 0 -0.570051 1.277447 2.378449 19 8 0 1.728218 1.143304 -0.273802 20 8 0 1.728213 -1.143304 -0.273799 21 6 0 2.342073 -0.000001 0.285941 22 1 0 3.404606 -0.000002 0.013851 23 1 0 2.233860 0.000000 1.380556 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400984 1.1621973 1.0594348 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 674.9015135575 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Product_endo\aoz15_endo_product_from_IRC_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000429 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) = -500.585707275 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 0.000024623 0.000092787 0.000003040 2 6 -0.000076714 -0.000025800 0.000002178 3 6 -0.000076750 0.000025834 0.000002184 4 6 0.000024681 -0.000092762 0.000003012 5 6 0.000059458 0.000034002 0.000038852 6 1 -0.000009999 -0.000025412 0.000013932 7 1 0.000006999 -0.000023176 -0.000015945 8 6 0.000059467 -0.000033987 0.000038935 9 1 -0.000009971 0.000025424 0.000013925 10 1 0.000006971 0.000023171 -0.000015992 11 1 0.000004334 -0.000021990 -0.000017269 12 1 0.000004337 0.000021980 -0.000017273 13 6 -0.000019351 -0.000047425 -0.000167001 14 1 0.000001097 -0.000042410 0.000021520 15 6 -0.000019327 0.000047392 -0.000166900 16 1 0.000001080 0.000042353 0.000021573 17 1 0.000011773 -0.000043502 -0.000011495 18 1 0.000011781 0.000043491 -0.000011505 19 8 -0.000131588 0.000128207 0.000146603 20 8 -0.000131464 -0.000128103 0.000146379 21 6 0.000412360 -0.000000069 0.000181874 22 1 -0.000080890 -0.000000036 -0.000077690 23 1 -0.000072905 0.000000032 -0.000132938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412360 RMS 0.000082359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132023 RMS 0.000032168 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= -6.26D-06 DEPred=-4.99D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.3990D-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 0.00730 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 0.05466 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 0.15287 0.16000 Eigenvalues --- 0.16853 0.18523 0.21836 0.23934 0.24233 Eigenvalues --- 0.25538 0.25942 0.27255 0.28070 0.28819 Eigenvalues --- 0.29993 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 0.39454 0.52139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.32154782D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39847 -0.35925 -0.06176 0.02254 Iteration 1 RMS(Cart)= 0.00120026 RMS(Int)= 0.00000250 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 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R5 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R6 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R7 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R8 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R9 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R10 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R11 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 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 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R16 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R17 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R18 2.93649 -0.00006 0.00076 -0.00055 0.00022 2.93671 R19 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R20 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R21 2.69306 0.00005 -0.00031 0.00003 -0.00029 2.69278 R22 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R23 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R24 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R25 2.07861 -0.00012 0.00014 -0.00038 -0.00024 2.07837 A1 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A2 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A3 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A4 1.88894 0.00001 0.00022 0.00016 0.00038 1.88932 A5 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A6 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A7 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A8 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A9 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A10 1.88894 0.00001 0.00023 0.00016 0.00038 1.88932 A11 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A12 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A13 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A14 1.85086 0.00002 0.00010 0.00016 0.00026 1.85113 A15 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A16 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A17 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A18 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 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 1.86495 -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 0.00015 1.93693 A25 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A26 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A27 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A28 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A29 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A30 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A31 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A32 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A33 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A34 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A35 1.87152 0.00003 0.00003 0.00060 0.00063 1.87215 A36 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 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 1.98692 -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 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A44 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A45 1.88486 -0.00005 0.00012 0.00009 0.00020 1.88506 A46 1.89919 0.00002 -0.00042 0.00049 0.00007 1.89927 A47 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A48 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A49 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A50 1.92003 0.00009 0.00091 0.00018 0.00109 1.92112 D1 -1.00832 0.00001 0.00029 0.00008 0.00037 -1.00795 D2 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D3 0.99622 0.00002 0.00038 0.00019 0.00056 0.99678 D4 2.13333 0.00001 0.00032 0.00063 0.00095 2.13428 D5 -0.01604 0.00000 0.00014 0.00046 0.00059 -0.01544 D6 -2.14532 0.00002 0.00040 0.00074 0.00114 -2.14418 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14094 D9 3.14153 0.00000 -0.00003 -0.00057 -0.00060 3.14094 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D12 -1.16773 -0.00002 -0.00015 -0.00032 -0.00047 -1.16820 D13 0.95501 -0.00001 -0.00026 -0.00004 -0.00030 0.95472 D14 -1.03968 0.00002 0.00018 0.00028 0.00045 -1.03922 D15 0.99745 -0.00001 0.00007 -0.00006 0.00001 0.99747 D16 3.12019 0.00001 -0.00005 0.00023 0.00018 3.12038 D17 1.04148 0.00002 0.00014 0.00022 0.00036 1.04183 D18 3.07861 0.00000 0.00003 -0.00012 -0.00009 3.07852 D19 -1.08184 0.00001 -0.00008 0.00017 0.00009 -1.08175 D20 -0.94550 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D21 -3.09343 -0.00001 -0.00082 0.00018 -0.00064 -3.09407 D22 1.09753 -0.00002 -0.00073 -0.00029 -0.00102 1.09651 D23 1.08358 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D24 -1.06434 0.00000 -0.00065 0.00029 -0.00036 -1.06470 D25 3.12661 -0.00001 -0.00056 -0.00017 -0.00074 3.12588 D26 -3.10390 -0.00001 -0.00005 -0.00012 -0.00017 -3.10408 D27 1.03136 0.00000 -0.00065 0.00029 -0.00036 1.03100 D28 -1.06087 0.00000 -0.00056 -0.00017 -0.00073 -1.06160 D29 1.00832 -0.00001 -0.00029 -0.00008 -0.00037 1.00795 D30 -2.13333 -0.00001 -0.00032 -0.00063 -0.00095 -2.13428 D31 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D32 0.01604 0.00000 -0.00014 -0.00046 -0.00059 0.01544 D33 -0.99622 -0.00002 -0.00038 -0.00019 -0.00056 -0.99678 D34 2.14532 -0.00002 -0.00040 -0.00074 -0.00114 2.14418 D35 -0.95502 0.00001 0.00026 0.00004 0.00030 -0.95472 D36 -3.07834 0.00000 0.00004 -0.00001 0.00003 -3.07830 D37 1.16772 0.00002 0.00015 0.00033 0.00048 1.16819 D38 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D39 1.03967 -0.00002 -0.00017 -0.00027 -0.00045 1.03922 D40 -0.99746 0.00001 -0.00007 0.00006 -0.00001 -0.99747 D41 1.08183 -0.00001 0.00009 -0.00017 -0.00008 1.08175 D42 -1.04148 -0.00002 -0.00014 -0.00021 -0.00035 -1.04184 D43 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07852 D44 3.09342 0.00001 0.00083 -0.00018 0.00065 3.09407 D45 0.94550 0.00002 0.00023 0.00024 0.00046 0.94596 D46 -1.09754 0.00002 0.00073 0.00029 0.00102 -1.09651 D47 1.06433 0.00000 0.00065 -0.00029 0.00037 1.06470 D48 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D49 -3.12662 0.00001 0.00056 0.00018 0.00074 -3.12588 D50 -1.03137 0.00000 0.00065 -0.00029 0.00036 -1.03101 D51 3.10390 0.00001 0.00006 0.00012 0.00018 3.10407 D52 1.06086 0.00000 0.00056 0.00018 0.00074 1.06160 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10970 0.00000 0.00028 -0.00022 0.00007 2.10976 D55 -2.10426 0.00000 0.00004 -0.00007 -0.00003 -2.10429 D56 -2.10969 0.00000 -0.00028 0.00021 -0.00007 -2.10976 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06923 0.00000 -0.00024 0.00014 -0.00010 2.06914 D59 2.10427 0.00000 -0.00004 0.00007 0.00002 2.10429 D60 -2.06922 0.00000 0.00024 -0.00015 0.00009 -2.06913 D61 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.11991 0.00002 0.00069 -0.00017 0.00052 2.12043 D64 -2.13897 0.00006 0.00089 0.00044 0.00133 -2.13764 D65 -2.11990 -0.00002 -0.00069 0.00016 -0.00053 -2.12043 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02431 0.00004 0.00020 0.00061 0.00081 2.02512 D68 2.13899 -0.00006 -0.00090 -0.00044 -0.00134 2.13765 D69 -2.02429 -0.00004 -0.00021 -0.00061 -0.00082 -2.02511 D70 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D71 1.85944 0.00002 0.00093 0.00202 0.00295 1.86239 D72 -2.31103 0.00003 0.00109 0.00218 0.00327 -2.30776 D73 -0.22989 0.00003 0.00148 0.00210 0.00358 -0.22631 D74 -1.85945 -0.00002 -0.00092 -0.00202 -0.00294 -1.86240 D75 0.22988 -0.00003 -0.00148 -0.00209 -0.00357 0.22630 D76 2.31101 -0.00003 -0.00109 -0.00217 -0.00326 2.30775 D77 0.38398 -0.00007 -0.00253 -0.00361 -0.00614 0.37785 D78 2.44287 -0.00007 -0.00318 -0.00271 -0.00590 2.43697 D79 -1.72966 0.00003 -0.00239 -0.00256 -0.00495 -1.73462 D80 -0.38398 0.00007 0.00253 0.00361 0.00613 -0.37784 D81 -2.44286 0.00007 0.00318 0.00271 0.00590 -2.43696 D82 1.72967 -0.00003 0.00239 0.00256 0.00495 1.73462 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008144 0.001800 NO RMS Displacement 0.001200 0.001200 YES Predicted change in Energy=-1.502601D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627383 -0.669425 1.487171 2 6 0 -0.732756 -1.294642 0.115685 3 6 0 -0.732749 1.294642 0.115735 4 6 0 -0.627379 0.669371 1.487197 5 6 0 -2.038946 -0.777996 -0.556768 6 1 0 -2.104054 -1.168515 -1.580315 7 1 0 -2.903519 -1.169722 -0.012489 8 6 0 -2.038943 0.778029 -0.556737 9 1 0 -2.104051 1.168589 -1.580267 10 1 0 -2.903512 1.169737 -0.012440 11 1 0 -0.713839 2.387932 0.149846 12 1 0 -0.713851 -2.387934 0.149754 13 6 0 0.434685 0.777035 -0.761523 14 1 0 0.338417 1.188089 -1.774120 15 6 0 0.434682 -0.777007 -0.761551 16 1 0 0.338416 -1.188023 -1.774164 17 1 0 -0.557815 -1.277650 2.384931 18 1 0 -0.557808 1.277561 2.384980 19 8 0 1.723646 1.143575 -0.277037 20 8 0 1.723640 -1.143570 -0.277074 21 6 0 2.343026 -0.000008 0.276591 22 1 0 3.402863 -0.000006 -0.005763 23 1 0 2.244226 -0.000026 1.371969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510952 0.000000 3 C 2.397811 2.589285 0.000000 4 C 1.338796 2.397812 1.510952 0.000000 5 C 2.486360 1.557321 2.540520 2.874924 0.000000 6 H 3.440802 2.184670 3.290016 3.868853 1.097448 7 H 2.771294 2.178129 3.286605 3.288181 1.094155 8 C 2.874924 2.540520 1.557321 2.486360 1.556025 9 H 3.868853 3.290018 2.184670 3.440802 2.200224 10 H 3.288178 3.286604 2.178128 2.771292 2.199416 11 H 3.338165 3.682782 1.093985 2.179320 3.504043 12 H 2.179320 1.093985 3.682782 3.338165 2.201579 13 C 2.876953 2.534612 1.549323 2.489239 2.928975 14 H 3.875454 3.298898 2.174926 3.440642 3.316518 15 C 2.489238 1.549323 2.534612 2.876952 2.482090 16 H 3.440642 2.174927 3.298900 3.875455 2.702226 17 H 1.086623 2.276042 3.434609 2.145147 3.331215 18 H 2.145147 3.434609 2.276042 1.086623 3.882392 19 O 3.453510 3.483252 2.492181 2.977366 4.234121 20 O 2.977361 2.492180 3.483249 3.453505 3.790636 21 C 3.276729 3.341019 3.341016 3.276727 4.527851 22 H 4.349696 4.335225 4.335223 4.349694 5.524686 23 H 2.950848 3.480906 3.480901 2.950845 4.761390 6 7 8 9 10 6 H 0.000000 7 H 1.759893 0.000000 8 C 2.200224 2.199416 0.000000 9 H 2.337104 2.926564 1.097448 0.000000 10 H 2.926566 2.339459 1.094155 1.759893 0.000000 11 H 4.192192 4.180664 2.201579 2.532347 2.510977 12 H 2.532348 2.510977 3.504043 4.192193 4.180663 13 C 3.301633 3.936307 2.482090 2.696078 3.443675 14 H 3.399530 4.378672 2.702224 2.450227 3.689711 15 C 2.696077 3.443676 2.928976 3.301637 3.936308 16 H 2.450229 3.689712 3.316523 3.399539 4.378676 17 H 4.257457 3.355830 3.882391 4.908944 4.152033 18 H 4.908944 4.152037 3.331215 4.257456 3.355827 19 O 4.657851 5.179959 3.790637 4.043550 4.634791 20 O 4.043550 4.634791 4.234121 4.657854 5.179957 21 C 4.958834 5.383125 4.527850 4.958834 5.383123 22 H 5.845576 6.413948 5.524686 5.845578 6.413946 23 H 5.384133 5.457489 4.761387 5.384132 5.457485 11 12 13 14 15 11 H 0.000000 12 H 4.775866 0.000000 13 C 2.178231 3.488063 0.000000 14 H 2.499703 4.194817 1.097081 0.000000 15 C 3.488063 2.178231 1.554041 2.212727 0.000000 16 H 4.194819 2.499702 2.212727 2.376111 1.097081 17 H 4.296096 2.500619 3.886767 4.917398 3.337071 18 H 2.500619 4.296096 3.337072 4.255507 3.886765 19 O 2.769835 4.312203 1.424956 2.040122 2.363221 20 O 4.312200 2.769835 2.363221 3.097841 1.424956 21 C 3.881075 3.881079 2.307215 3.104101 2.307216 22 H 4.761690 4.761693 3.159912 3.732222 3.159912 23 H 3.993254 3.993261 2.903455 3.865436 2.903456 16 17 18 19 20 16 H 0.000000 17 H 4.255506 0.000000 18 H 4.917398 2.555211 0.000000 19 O 3.097837 4.260688 3.508464 0.000000 20 O 2.040122 3.508459 4.260682 2.287144 0.000000 21 C 3.104100 3.806882 3.806879 1.413477 1.413477 22 H 3.732219 4.799454 4.799452 2.049667 2.049668 23 H 3.865437 3.241890 3.241884 2.073173 2.073173 21 22 23 21 C 0.000000 22 H 1.096803 0.000000 23 H 1.099825 1.800163 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 -0.669403 1.479908 2 6 0 -0.731208 -1.294643 0.107933 3 6 0 -0.731206 1.294642 0.107940 4 6 0 -0.632554 0.669394 1.479912 5 6 0 -2.034089 -0.778010 -0.570920 6 1 0 -2.094182 -1.168545 -1.594767 7 1 0 -2.901317 -1.169728 -0.030875 8 6 0 -2.034089 0.778015 -0.570914 9 1 0 -2.094183 1.168559 -1.594758 10 1 0 -2.901315 1.169731 -0.030865 11 1 0 -0.712464 2.387932 0.142125 12 1 0 -0.712469 -2.387933 0.142111 13 6 0 0.440512 0.777022 -0.763580 14 1 0 0.349206 1.188059 -1.776643 15 6 0 0.440512 -0.777019 -0.763583 16 1 0 0.349209 -1.188052 -1.776648 17 1 0 -0.567386 -1.277612 2.378008 18 1 0 -0.567383 1.277598 2.378015 19 8 0 1.727084 1.143572 -0.272792 20 8 0 1.727082 -1.143572 -0.272791 21 6 0 2.343747 0.000000 0.283882 22 1 0 3.404954 -0.000001 0.006723 23 1 0 2.239582 0.000000 1.378764 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404756 1.1623323 1.0593507 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 674.9093543329 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Product_endo\aoz15_endo_product_from_IRC_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -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 0.000013770 0.000119974 0.000036080 2 6 -0.000011650 -0.000040243 -0.000100371 3 6 -0.000011679 0.000040266 -0.000100392 4 6 0.000013795 -0.000119997 0.000036076 5 6 -0.000019804 -0.000026110 0.000028248 6 1 -0.000002779 0.000002506 0.000007377 7 1 0.000014614 0.000007305 -0.000019017 8 6 -0.000019793 0.000026125 0.000028274 9 1 -0.000002771 -0.000002502 0.000007370 10 1 0.000014609 -0.000007303 -0.000019027 11 1 0.000003063 -0.000042682 0.000003867 12 1 0.000003064 0.000042687 0.000003870 13 6 -0.000043489 -0.000164677 -0.000032631 14 1 -0.000001663 -0.000025201 0.000025527 15 6 -0.000043489 0.000164642 -0.000032564 16 1 -0.000001676 0.000025177 0.000025549 17 1 0.000004282 -0.000033181 0.000014010 18 1 0.000004284 0.000033185 0.000014021 19 8 0.000063989 0.000090772 0.000070544 20 8 0.000064038 -0.000090726 0.000070421 21 6 -0.000024420 -0.000000029 -0.000003710 22 1 -0.000043857 -0.000000012 -0.000007403 23 1 0.000027565 0.000000026 -0.000056119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164677 RMS 0.000049741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110076 RMS 0.000021003 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=-1.50D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.1038D-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 0.06889 Eigenvalues --- 0.07494 0.07567 0.07741 0.07921 0.08389 Eigenvalues --- 0.08445 0.08791 0.09270 0.10145 0.10572 Eigenvalues --- 0.11747 0.12150 0.12700 0.15077 0.16000 Eigenvalues --- 0.16847 0.18526 0.21798 0.24127 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 --- 0.34232 0.35729 0.35946 0.36215 0.37019 Eigenvalues --- 0.39111 0.39617 0.52329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.53239130D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34799 -0.40178 0.04209 0.01159 0.00011 Iteration 1 RMS(Cart)= 0.00072554 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 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R2 2.52996 -0.00007 -0.00001 -0.00008 -0.00009 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R5 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R7 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R8 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R11 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 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 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R16 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R17 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R18 2.93671 -0.00011 -0.00005 -0.00039 -0.00044 2.93627 R19 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R20 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R21 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R22 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R23 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R24 2.07266 -0.00004 -0.00005 -0.00003 -0.00009 2.07257 R25 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07822 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A3 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A4 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A5 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A6 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A7 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A8 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A9 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A10 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A11 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A12 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A13 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A14 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A15 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A16 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A17 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A18 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 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 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A27 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A28 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A29 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A30 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A31 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A32 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A33 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A34 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A35 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A36 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 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 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89817 A44 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89817 A45 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A46 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A48 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A49 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A50 1.92112 0.00000 0.00038 -0.00026 0.00012 1.92123 D1 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D2 3.12551 0.00000 -0.00002 -0.00005 -0.00006 3.12545 D3 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D4 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D5 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D6 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14094 0.00000 0.00019 0.00003 0.00022 -3.14072 D9 3.14094 0.00000 -0.00019 -0.00003 -0.00022 3.14072 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07828 D12 -1.16820 0.00000 -0.00014 0.00005 -0.00008 -1.16828 D13 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D14 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D15 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D16 3.12038 0.00001 0.00007 -0.00001 0.00006 3.12044 D17 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D18 3.07852 0.00001 -0.00003 0.00011 0.00008 3.07860 D19 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D20 -0.94596 -0.00002 -0.00014 -0.00015 -0.00029 -0.94625 D21 -3.09407 -0.00001 -0.00018 -0.00005 -0.00023 -3.09430 D22 1.09651 0.00000 -0.00026 0.00006 -0.00020 1.09630 D23 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D24 -1.06470 0.00001 -0.00010 0.00004 -0.00005 -1.06475 D25 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D26 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D27 1.03100 0.00001 -0.00009 0.00017 0.00008 1.03108 D28 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D29 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D30 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D31 -3.12551 0.00000 0.00002 0.00005 0.00006 -3.12545 D32 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D33 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99704 D34 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D35 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D36 -3.07830 0.00000 -0.00003 0.00005 0.00003 -3.07828 D37 1.16819 0.00000 0.00014 -0.00005 0.00009 1.16828 D38 -3.12038 -0.00001 -0.00007 0.00001 -0.00006 -3.12044 D39 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D40 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D41 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D42 -1.04184 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D43 -3.07852 -0.00001 0.00004 -0.00011 -0.00007 -3.07860 D44 3.09407 0.00001 0.00018 0.00005 0.00023 3.09430 D45 0.94596 0.00002 0.00014 0.00015 0.00029 0.94625 D46 -1.09651 0.00000 0.00026 -0.00005 0.00021 -1.09630 D47 1.06470 -0.00001 0.00010 -0.00004 0.00005 1.06475 D48 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D49 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D50 -1.03101 -0.00001 0.00009 -0.00017 -0.00008 -1.03108 D51 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D52 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10976 -0.00001 0.00000 -0.00002 -0.00001 2.10975 D55 -2.10429 -0.00001 -0.00002 -0.00009 -0.00011 -2.10440 D56 -2.10976 0.00001 0.00000 0.00001 0.00001 -2.10975 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06914 0.00000 -0.00002 -0.00007 -0.00009 2.06904 D59 2.10429 0.00001 0.00002 0.00009 0.00010 2.10440 D60 -2.06913 0.00000 0.00002 0.00007 0.00009 -2.06904 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12043 0.00000 0.00014 -0.00006 0.00008 2.12051 D64 -2.13764 0.00001 0.00036 -0.00003 0.00033 -2.13731 D65 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02512 0.00001 0.00022 0.00004 0.00026 2.02537 D68 2.13765 -0.00001 -0.00036 0.00002 -0.00034 2.13731 D69 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.86239 0.00002 0.00083 0.00092 0.00176 1.86415 D72 -2.30776 0.00001 0.00091 0.00082 0.00173 -2.30603 D73 -0.22631 0.00001 0.00098 0.00081 0.00179 -0.22452 D74 -1.86240 -0.00002 -0.00083 -0.00092 -0.00175 -1.86415 D75 0.22630 -0.00001 -0.00098 -0.00080 -0.00179 0.22452 D76 2.30775 -0.00001 -0.00090 -0.00082 -0.00173 2.30602 D77 0.37785 -0.00001 -0.00169 -0.00129 -0.00298 0.37487 D78 2.43697 -0.00001 -0.00159 -0.00148 -0.00307 2.43389 D79 -1.73462 -0.00003 -0.00126 -0.00187 -0.00313 -1.73774 D80 -0.37784 0.00001 0.00169 0.00129 0.00297 -0.37487 D81 -2.43696 0.00001 0.00159 0.00148 0.00307 -2.43389 D82 1.73462 0.00003 0.00125 0.00187 0.00312 1.73774 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=-3.107161D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627703 -0.669401 1.487218 2 6 0 -0.733114 -1.294555 0.115630 3 6 0 -0.733108 1.294556 0.115680 4 6 0 -0.627700 0.669348 1.487244 5 6 0 -2.039188 -0.777974 -0.556978 6 1 0 -2.104152 -1.168494 -1.580534 7 1 0 -2.903862 -1.169730 -0.012917 8 6 0 -2.039185 0.778006 -0.556947 9 1 0 -2.104147 1.168566 -1.580489 10 1 0 -2.903856 1.169744 -0.012871 11 1 0 -0.714137 2.387803 0.149760 12 1 0 -0.714148 -2.387804 0.149668 13 6 0 0.434694 0.776918 -0.761062 14 1 0 0.338943 1.187841 -1.773736 15 6 0 0.434691 -0.776889 -0.761092 16 1 0 0.338939 -1.187773 -1.773781 17 1 0 -0.557926 -1.277808 2.384871 18 1 0 -0.557920 1.277719 2.384920 19 8 0 1.723202 1.143827 -0.275612 20 8 0 1.723197 -1.143822 -0.275654 21 6 0 2.343572 -0.000009 0.276527 22 1 0 3.402707 -0.000006 -0.008273 23 1 0 2.247193 -0.000029 1.372039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 C 2.486527 1.557269 2.540412 2.875045 0.000000 6 H 3.440945 2.184630 3.289911 3.868958 1.097449 7 H 2.771576 2.178130 3.286550 3.288404 1.094137 8 C 2.875045 2.540412 1.557269 2.486527 1.555980 9 H 3.868958 3.289912 2.184630 3.440945 2.200184 10 H 3.288404 3.286550 2.178130 2.771576 2.199388 11 H 3.338078 3.682566 1.093943 2.179317 3.503910 12 H 2.179317 1.093943 3.682566 3.338078 2.201508 13 C 2.876681 2.534436 1.549318 2.489003 2.929067 14 H 3.875251 3.298681 2.174988 3.440526 3.316690 15 C 2.489002 1.549318 2.534436 2.876680 2.482285 16 H 3.440526 2.174988 3.298682 3.875251 2.702598 17 H 1.086650 2.276055 3.434672 2.145231 3.331433 18 H 2.145231 3.434672 2.276055 1.086650 3.882627 19 O 3.452843 3.483141 2.491844 2.976497 4.234155 20 O 2.976495 2.491844 3.483140 3.452841 3.790584 21 C 3.277550 3.341816 3.341815 3.277549 4.528636 22 H 4.350722 4.335461 4.335461 4.350722 5.524539 23 H 2.954040 3.483761 3.483760 2.954039 4.764385 6 7 8 9 10 6 H 0.000000 7 H 1.759819 0.000000 8 C 2.200184 2.199388 0.000000 9 H 2.337060 2.926509 1.097449 0.000000 10 H 2.926509 2.339474 1.094137 1.759819 0.000000 11 H 4.192053 4.180598 2.201508 2.532277 2.510974 12 H 2.532278 2.510974 3.503910 4.192053 4.180598 13 C 3.301803 3.936383 2.482285 2.696398 3.443838 14 H 3.399757 4.378859 2.702597 2.450797 3.690084 15 C 2.696398 3.443838 2.929067 3.301804 3.936384 16 H 2.450798 3.690085 3.316692 3.399760 4.378860 17 H 4.257605 3.356260 3.882627 4.909137 4.152477 18 H 4.909137 4.152478 3.331433 4.257605 3.356260 19 O 4.658142 5.179891 3.790584 4.043750 4.634585 20 O 4.043751 4.634585 4.234154 4.658143 5.179891 21 C 4.959463 5.384012 4.528635 4.959463 5.384011 22 H 5.844901 6.414132 5.524539 5.844901 6.414131 23 H 5.386762 5.460739 4.764384 5.386761 5.460737 11 12 13 14 15 11 H 0.000000 12 H 4.775608 0.000000 13 C 2.178155 3.487798 0.000000 14 H 2.499745 4.194487 1.097056 0.000000 15 C 3.487798 2.178155 1.553808 2.212415 0.000000 16 H 4.194487 2.499745 2.212415 2.375613 1.097056 17 H 4.296141 2.500526 3.886398 4.917093 3.336658 18 H 2.500526 4.296141 3.336659 4.255216 3.886397 19 O 2.769303 4.312071 1.424969 2.040217 2.363282 20 O 4.312070 2.769303 2.363283 3.097912 1.424969 21 C 3.881662 3.881663 2.307384 3.103723 2.307384 22 H 4.761828 4.761829 3.159019 3.730213 3.159019 23 H 3.995645 3.995648 2.904982 3.866310 2.904983 16 17 18 19 20 16 H 0.000000 17 H 4.255215 0.000000 18 H 4.917093 2.555527 0.000000 19 O 3.097911 4.259816 3.507118 0.000000 20 O 2.040217 3.507116 4.259814 2.287649 0.000000 21 C 3.103723 3.807436 3.807436 1.413533 1.413533 22 H 3.730212 4.800679 4.800679 2.049527 2.049527 23 H 3.866310 3.244570 3.244568 2.073096 2.073096 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800132 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 -0.669376 1.479901 2 6 0 -0.731374 -1.294556 0.107857 3 6 0 -0.731373 1.294556 0.107859 4 6 0 -0.632222 0.669373 1.479902 5 6 0 -2.034368 -0.777989 -0.570711 6 1 0 -2.094661 -1.168528 -1.594546 7 1 0 -2.901513 -1.169736 -0.030593 8 6 0 -2.034367 0.777991 -0.570709 9 1 0 -2.094661 1.168532 -1.594543 10 1 0 -2.901513 1.169738 -0.030590 11 1 0 -0.712560 2.387804 0.142006 12 1 0 -0.712561 -2.387804 0.142001 13 6 0 0.440417 0.776904 -0.763537 14 1 0 0.349286 1.187808 -1.776644 15 6 0 0.440417 -0.776903 -0.763538 16 1 0 0.349286 -1.187805 -1.776646 17 1 0 -0.566539 -1.277766 2.377873 18 1 0 -0.566538 1.277761 2.377876 19 8 0 1.726696 1.143825 -0.272221 20 8 0 1.726696 -1.143825 -0.272221 21 6 0 2.344543 0.000000 0.282763 22 1 0 3.404966 0.000000 0.002798 23 1 0 2.243168 0.000000 1.377825 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406859 1.1622976 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 674.9066126553 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Product_endo\aoz15_endo_product_from_IRC_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -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 0.000001417 0.000043764 0.000021320 2 6 0.000002108 -0.000024185 -0.000058756 3 6 0.000002094 0.000024195 -0.000058769 4 6 0.000001442 -0.000043766 0.000021322 5 6 -0.000011660 -0.000031727 0.000011106 6 1 0.000003075 0.000002705 0.000004397 7 1 0.000009774 0.000003291 -0.000003650 8 6 -0.000011657 0.000031733 0.000011123 9 1 0.000003075 -0.000002708 0.000004396 10 1 0.000009772 -0.000003292 -0.000003652 11 1 0.000002366 -0.000015239 0.000005304 12 1 0.000002363 0.000015237 0.000005302 13 6 -0.000055696 -0.000082392 -0.000014513 14 1 -0.000008483 -0.000007030 0.000005074 15 6 -0.000055694 0.000082387 -0.000014491 16 1 -0.000008484 0.000007021 0.000005079 17 1 0.000001155 -0.000010989 0.000005536 18 1 0.000001154 0.000010990 0.000005536 19 8 0.000045085 -0.000011809 0.000043981 20 8 0.000045106 0.000011823 0.000043945 21 6 -0.000004466 -0.000000005 -0.000061585 22 1 0.000015841 -0.000000009 0.000024743 23 1 0.000010312 0.000000004 -0.000002749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082392 RMS 0.000026921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067069 RMS 0.000011626 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 0.14625 0.16000 Eigenvalues --- 0.16845 0.18528 0.20215 0.24231 0.24794 Eigenvalues --- 0.25538 0.25841 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 --- 0.34492 0.35086 0.35953 0.36215 0.36339 Eigenvalues --- 0.39117 0.39449 0.51252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19893672D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13266 -0.03269 -0.19077 0.08488 0.00591 Iteration 1 RMS(Cart)= 0.00014836 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R5 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R6 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R9 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R10 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R11 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 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 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R16 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R17 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R18 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R19 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R20 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R21 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A3 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A4 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A5 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A6 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A7 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A8 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A9 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A10 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A11 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A12 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A13 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A14 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A15 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A16 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A17 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A18 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A19 1.91181 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 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A27 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A28 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A29 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A30 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A31 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A32 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A33 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A34 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A35 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A36 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 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 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A44 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A45 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A46 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D2 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D3 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D4 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D5 -0.01529 0.00000 0.00005 -0.00009 -0.00004 -0.01533 D6 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D9 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D12 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D13 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D14 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D15 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D16 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D17 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D18 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D19 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D20 -0.94625 0.00000 -0.00005 0.00000 -0.00005 -0.94630 D21 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D22 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D23 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D24 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06475 D25 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D26 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D27 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D28 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D29 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D30 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D31 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D32 0.01529 0.00000 -0.00005 0.00009 0.00004 0.01533 D33 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D34 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D35 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D36 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D37 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D38 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D39 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D40 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D41 1.08160 -0.00001 -0.00005 -0.00004 -0.00010 1.08150 D42 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D43 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D44 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D45 0.94625 0.00000 0.00005 0.00000 0.00005 0.94630 D46 -1.09630 0.00000 -0.00003 0.00005 0.00002 -1.09629 D47 1.06475 0.00000 -0.00004 0.00005 0.00000 1.06475 D48 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D49 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D50 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D51 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D52 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D55 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D56 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06904 0.00000 -0.00001 0.00003 0.00003 2.06907 D59 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D60 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12051 0.00000 -0.00004 0.00000 -0.00003 2.12047 D64 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D65 -2.12051 0.00000 0.00004 0.00000 0.00003 -2.12047 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D68 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D69 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.86415 0.00001 0.00031 0.00015 0.00046 1.86460 D72 -2.30603 0.00001 0.00030 0.00010 0.00041 -2.30562 D73 -0.22452 0.00000 0.00026 0.00016 0.00042 -0.22410 D74 -1.86415 -0.00001 -0.00031 -0.00014 -0.00046 -1.86461 D75 0.22452 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D76 2.30602 -0.00001 -0.00030 -0.00010 -0.00040 2.30562 D77 0.37487 -0.00001 -0.00044 -0.00027 -0.00071 0.37416 D78 2.43389 0.00001 -0.00036 -0.00008 -0.00044 2.43345 D79 -1.73774 0.00000 -0.00031 -0.00028 -0.00059 -1.73834 D80 -0.37487 0.00001 0.00044 0.00027 0.00071 -0.37416 D81 -2.43389 -0.00001 0.00036 0.00008 0.00044 -2.43345 D82 1.73774 0.00000 0.00031 0.00028 0.00059 1.73834 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001226 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.012099D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5573 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,15) 1.5493 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,8) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5493 -DE/DX = 0.0 ! ! R11 R(4,18) 1.0866 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0974 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0941 -DE/DX = 0.0 ! ! R14 R(5,8) 1.556 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0974 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0941 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0971 -DE/DX = 0.0 ! ! R18 R(13,15) 1.5538 -DE/DX = -0.0001 ! ! R19 R(13,19) 1.425 -DE/DX = 0.0001 ! ! R20 R(15,16) 1.0971 -DE/DX = 0.0 ! ! R21 R(15,20) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,17) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,17) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,5) 108.2597 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,15) 108.8346 -DE/DX = 0.0 ! ! A7 A(5,2,12) 111.069 -DE/DX = 0.0 ! ! A8 A(5,2,15) 106.0766 -DE/DX = 0.0 ! ! A9 A(12,2,15) 109.7826 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.2596 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.8346 -DE/DX = 0.0 ! ! A13 A(8,3,11) 111.069 -DE/DX = 0.0 ! ! A14 A(8,3,13) 106.0766 -DE/DX = 0.0 ! ! A15 A(11,3,13) 109.7826 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4405 -DE/DX = 0.0 ! ! A17 A(1,4,18) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,18) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,5,6) 109.5384 -DE/DX = 0.0 ! ! A20 A(2,5,7) 109.2239 -DE/DX = 0.0 ! ! A21 A(2,5,8) 109.3728 -DE/DX = 0.0 ! ! A22 A(6,5,7) 106.8328 -DE/DX = 0.0 ! ! A23 A(6,5,8) 110.8463 -DE/DX = 0.0 ! ! A24 A(7,5,8) 110.98 -DE/DX = 0.0 ! ! A25 A(3,8,5) 109.3728 -DE/DX = 0.0 ! ! A26 A(3,8,9) 109.5384 -DE/DX = 0.0 ! ! A27 A(3,8,10) 109.2239 -DE/DX = 0.0 ! ! A28 A(5,8,9) 110.8463 -DE/DX = 0.0 ! ! A29 A(5,8,10) 110.98 -DE/DX = 0.0 ! ! A30 A(9,8,10) 106.8328 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.3555 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.5188 -DE/DX = 0.0 ! ! A33 A(3,13,19) 113.7507 -DE/DX = 0.0 ! ! A34 A(14,13,15) 111.9965 -DE/DX = 0.0 ! ! A35 A(14,13,19) 107.2743 -DE/DX = 0.0 ! ! A36 A(15,13,19) 104.9214 -DE/DX = 0.0 ! ! A37 A(2,15,13) 109.5188 -DE/DX = 0.0 ! ! A38 A(2,15,16) 109.3555 -DE/DX = 0.0 ! ! A39 A(2,15,20) 113.7507 -DE/DX = 0.0 ! ! A40 A(13,15,16) 111.9965 -DE/DX = 0.0 ! ! A41 A(13,15,20) 104.9214 -DE/DX = 0.0 ! ! A42 A(16,15,20) 107.2743 -DE/DX = 0.0 ! ! A43 A(13,19,21) 108.7574 -DE/DX = 0.0 ! ! A44 A(15,20,21) 108.7574 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0348 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8075 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8076 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0784 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -57.749 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 179.0752 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 57.1264 -DE/DX = 0.0 ! ! D4 D(17,1,2,5) 122.2998 -DE/DX = 0.0 ! ! D5 D(17,1,2,12) -0.8761 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) -122.8248 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,18) -179.9498 -DE/DX = 0.0 ! ! D9 D(17,1,4,3) 179.9498 -DE/DX = 0.0 ! ! D10 D(17,1,4,18) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 176.3722 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -66.9376 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 54.7007 -DE/DX = 0.0 ! ! D14 D(12,2,5,6) -59.5406 -DE/DX = 0.0 ! ! D15 D(12,2,5,7) 57.1495 -DE/DX = 0.0 ! ! D16 D(12,2,5,8) 178.7878 -DE/DX = 0.0 ! ! D17 D(15,2,5,6) 59.7005 -DE/DX = 0.0 ! ! D18 D(15,2,5,7) 176.3907 -DE/DX = 0.0 ! ! D19 D(15,2,5,8) -61.971 -DE/DX = 0.0 ! ! D20 D(1,2,15,13) -54.2164 -DE/DX = 0.0 ! ! D21 D(1,2,15,16) -177.2902 -DE/DX = 0.0 ! ! D22 D(1,2,15,20) 62.8136 -DE/DX = 0.0 ! ! D23 D(5,2,15,13) 62.068 -DE/DX = 0.0 ! ! D24 D(5,2,15,16) -61.0058 -DE/DX = 0.0 ! ! D25 D(5,2,15,20) 179.098 -DE/DX = 0.0 ! ! D26 D(12,2,15,13) -177.8496 -DE/DX = 0.0 ! ! D27 D(12,2,15,16) 59.0766 -DE/DX = 0.0 ! ! D28 D(12,2,15,20) -60.8196 -DE/DX = 0.0 ! ! D29 D(8,3,4,1) 57.749 -DE/DX = 0.0 ! ! D30 D(8,3,4,18) -122.2998 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) -179.0752 -DE/DX = 0.0 ! ! D32 D(11,3,4,18) 0.8761 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.1264 -DE/DX = 0.0 ! ! D34 D(13,3,4,18) 122.8248 -DE/DX = 0.0 ! ! D35 D(4,3,8,5) -54.7007 -DE/DX = 0.0 ! ! D36 D(4,3,8,9) -176.3723 -DE/DX = 0.0 ! ! D37 D(4,3,8,10) 66.9376 -DE/DX = 0.0 ! ! D38 D(11,3,8,5) -178.7878 -DE/DX = 0.0 ! ! D39 D(11,3,8,9) 59.5406 -DE/DX = 0.0 ! ! D40 D(11,3,8,10) -57.1495 -DE/DX = 0.0 ! ! D41 D(13,3,8,5) 61.971 -DE/DX = 0.0 ! ! D42 D(13,3,8,9) -59.7006 -DE/DX = 0.0 ! ! D43 D(13,3,8,10) -176.3907 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 177.2901 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) 54.2163 -DE/DX = 0.0 ! ! D46 D(4,3,13,19) -62.8136 -DE/DX = 0.0 ! ! D47 D(8,3,13,14) 61.0057 -DE/DX = 0.0 ! ! D48 D(8,3,13,15) -62.0681 -DE/DX = 0.0 ! ! D49 D(8,3,13,19) -179.098 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.0767 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 177.8495 -DE/DX = 0.0 ! ! D52 D(11,3,13,19) 60.8196 -DE/DX = 0.0 ! ! D53 D(2,5,8,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,5,8,9) 120.8797 -DE/DX = 0.0 ! ! D55 D(2,5,8,10) -120.573 -DE/DX = 0.0 ! ! D56 D(6,5,8,3) -120.8796 -DE/DX = 0.0 ! ! D57 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D58 D(6,5,8,10) 118.5473 -DE/DX = 0.0 ! ! D59 D(7,5,8,3) 120.5731 -DE/DX = 0.0 ! ! D60 D(7,5,8,9) -118.5473 -DE/DX = 0.0 ! ! D61 D(7,5,8,10) 0.0 -DE/DX = 0.0 ! ! D62 D(3,13,15,2) 0.0 -DE/DX = 0.0 ! ! D63 D(3,13,15,16) 121.4961 -DE/DX = 0.0 ! ! D64 D(3,13,15,20) -122.4586 -DE/DX = 0.0 ! ! D65 D(14,13,15,2) -121.496 -DE/DX = 0.0 ! ! D66 D(14,13,15,16) 0.0001 -DE/DX = 0.0 ! ! D67 D(14,13,15,20) 116.0453 -DE/DX = 0.0 ! ! D68 D(19,13,15,2) 122.4587 -DE/DX = 0.0 ! ! D69 D(19,13,15,16) -116.0452 -DE/DX = 0.0 ! ! D70 D(19,13,15,20) 0.0001 -DE/DX = 0.0 ! ! D71 D(3,13,19,21) 106.8077 -DE/DX = 0.0 ! ! D72 D(14,13,19,21) -132.1256 -DE/DX = 0.0 ! ! D73 D(15,13,19,21) -12.8639 -DE/DX = 0.0 ! ! D74 D(2,15,20,21) -106.8078 -DE/DX = 0.0 ! ! D75 D(13,15,20,21) 12.8638 -DE/DX = 0.0 ! ! D76 D(16,15,20,21) 132.1255 -DE/DX = 0.0 ! ! D77 D(13,19,21,20) 21.4785 -DE/DX = 0.0 ! ! D78 D(13,19,21,22) 139.4518 -DE/DX = 0.0 ! ! D79 D(13,19,21,23) -99.5653 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) -21.4784 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) -139.4517 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) 99.5654 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627703 -0.669401 1.487218 2 6 0 -0.733114 -1.294555 0.115630 3 6 0 -0.733108 1.294556 0.115680 4 6 0 -0.627700 0.669348 1.487244 5 6 0 -2.039188 -0.777974 -0.556978 6 1 0 -2.104152 -1.168494 -1.580534 7 1 0 -2.903862 -1.169730 -0.012917 8 6 0 -2.039185 0.778006 -0.556947 9 1 0 -2.104147 1.168566 -1.580489 10 1 0 -2.903856 1.169744 -0.012871 11 1 0 -0.714137 2.387803 0.149760 12 1 0 -0.714148 -2.387804 0.149668 13 6 0 0.434694 0.776918 -0.761062 14 1 0 0.338943 1.187841 -1.773736 15 6 0 0.434691 -0.776889 -0.761092 16 1 0 0.338939 -1.187773 -1.773781 17 1 0 -0.557926 -1.277808 2.384871 18 1 0 -0.557920 1.277719 2.384920 19 8 0 1.723202 1.143827 -0.275612 20 8 0 1.723197 -1.143822 -0.275654 21 6 0 2.343572 -0.000009 0.276527 22 1 0 3.402707 -0.000006 -0.008273 23 1 0 2.247193 -0.000029 1.372039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 C 2.486527 1.557269 2.540412 2.875045 0.000000 6 H 3.440945 2.184630 3.289911 3.868958 1.097449 7 H 2.771576 2.178130 3.286550 3.288404 1.094137 8 C 2.875045 2.540412 1.557269 2.486527 1.555980 9 H 3.868958 3.289912 2.184630 3.440945 2.200184 10 H 3.288404 3.286550 2.178130 2.771576 2.199388 11 H 3.338078 3.682566 1.093943 2.179317 3.503910 12 H 2.179317 1.093943 3.682566 3.338078 2.201508 13 C 2.876681 2.534436 1.549318 2.489003 2.929067 14 H 3.875251 3.298681 2.174988 3.440526 3.316690 15 C 2.489002 1.549318 2.534436 2.876680 2.482285 16 H 3.440526 2.174988 3.298682 3.875251 2.702598 17 H 1.086650 2.276055 3.434672 2.145231 3.331433 18 H 2.145231 3.434672 2.276055 1.086650 3.882627 19 O 3.452843 3.483141 2.491844 2.976497 4.234155 20 O 2.976495 2.491844 3.483140 3.452841 3.790584 21 C 3.277550 3.341816 3.341815 3.277549 4.528636 22 H 4.350722 4.335461 4.335461 4.350722 5.524539 23 H 2.954040 3.483761 3.483760 2.954039 4.764385 6 7 8 9 10 6 H 0.000000 7 H 1.759819 0.000000 8 C 2.200184 2.199388 0.000000 9 H 2.337060 2.926509 1.097449 0.000000 10 H 2.926509 2.339474 1.094137 1.759819 0.000000 11 H 4.192053 4.180598 2.201508 2.532277 2.510974 12 H 2.532278 2.510974 3.503910 4.192053 4.180598 13 C 3.301803 3.936383 2.482285 2.696398 3.443838 14 H 3.399757 4.378859 2.702597 2.450797 3.690084 15 C 2.696398 3.443838 2.929067 3.301804 3.936384 16 H 2.450798 3.690085 3.316692 3.399760 4.378860 17 H 4.257605 3.356260 3.882627 4.909137 4.152477 18 H 4.909137 4.152478 3.331433 4.257605 3.356260 19 O 4.658142 5.179891 3.790584 4.043750 4.634585 20 O 4.043751 4.634585 4.234154 4.658143 5.179891 21 C 4.959463 5.384012 4.528635 4.959463 5.384011 22 H 5.844901 6.414132 5.524539 5.844901 6.414131 23 H 5.386762 5.460739 4.764384 5.386761 5.460737 11 12 13 14 15 11 H 0.000000 12 H 4.775608 0.000000 13 C 2.178155 3.487798 0.000000 14 H 2.499745 4.194487 1.097056 0.000000 15 C 3.487798 2.178155 1.553808 2.212415 0.000000 16 H 4.194487 2.499745 2.212415 2.375613 1.097056 17 H 4.296141 2.500526 3.886398 4.917093 3.336658 18 H 2.500526 4.296141 3.336659 4.255216 3.886397 19 O 2.769303 4.312071 1.424969 2.040217 2.363282 20 O 4.312070 2.769303 2.363283 3.097912 1.424969 21 C 3.881662 3.881663 2.307384 3.103723 2.307384 22 H 4.761828 4.761829 3.159019 3.730213 3.159019 23 H 3.995645 3.995648 2.904982 3.866310 2.904983 16 17 18 19 20 16 H 0.000000 17 H 4.255215 0.000000 18 H 4.917093 2.555527 0.000000 19 O 3.097911 4.259816 3.507118 0.000000 20 O 2.040217 3.507116 4.259814 2.287649 0.000000 21 C 3.103723 3.807436 3.807436 1.413533 1.413533 22 H 3.730212 4.800679 4.800679 2.049527 2.049527 23 H 3.866310 3.244570 3.244568 2.073096 2.073096 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800132 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 -0.669376 1.479901 2 6 0 -0.731374 -1.294556 0.107857 3 6 0 -0.731373 1.294556 0.107859 4 6 0 -0.632222 0.669373 1.479902 5 6 0 -2.034368 -0.777989 -0.570711 6 1 0 -2.094661 -1.168528 -1.594546 7 1 0 -2.901513 -1.169736 -0.030593 8 6 0 -2.034367 0.777991 -0.570709 9 1 0 -2.094661 1.168532 -1.594543 10 1 0 -2.901513 1.169738 -0.030590 11 1 0 -0.712560 2.387804 0.142006 12 1 0 -0.712561 -2.387804 0.142001 13 6 0 0.440417 0.776904 -0.763537 14 1 0 0.349286 1.187808 -1.776644 15 6 0 0.440417 -0.776903 -0.763538 16 1 0 0.349286 -1.187805 -1.776646 17 1 0 -0.566539 -1.277766 2.377873 18 1 0 -0.566538 1.277761 2.377876 19 8 0 1.726696 1.143825 -0.272221 20 8 0 1.726696 -1.143825 -0.272221 21 6 0 2.344543 0.000000 0.282763 22 1 0 3.404966 0.000000 0.002798 23 1 0 2.243168 0.000000 1.377825 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406859 1.1622976 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 -- 1.56647 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 4.41847 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 0.00004 0.00138 0.00137 17 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 18 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 19 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 20 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 21 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 22 3PX 0.00017 -0.00030 -0.00020 0.00182 0.00267 23 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 24 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 25 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 26 4YY -0.00003 0.00001 0.00001 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0.00001 0.00059 174 2PY 0.00172 -0.00002 0.00023 0.00011 0.00083 175 2PZ 0.00158 -0.00003 0.00034 0.00004 0.00008 176 3S 0.00292 0.00055 0.00026 0.00003 0.00027 177 3PX 0.00084 0.00017 0.00013 0.00006 0.00011 178 3PY 0.00007 0.00041 0.00004 -0.00001 0.00005 179 3PZ 0.00072 -0.00017 0.00008 0.00003 0.00028 180 4XX 0.00001 -0.00003 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00004 0.00010 182 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00001 183 4XY 0.00013 -0.00003 -0.00001 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00016 0.00000 0.00005 -0.00001 0.00001 186 22 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00031 -0.00021 -0.00002 -0.00001 0.00001 188 23 H 1S 0.00000 0.00007 0.00000 0.00002 0.00002 189 2S -0.00015 0.00059 0.00001 0.00008 -0.00017 171 172 173 174 175 171 21 C 1S 2.04972 172 2S -0.01420 0.34268 173 2PX 0.00000 0.00000 0.41915 174 2PY 0.00000 0.00000 0.00000 0.29689 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42928 176 3S -0.02726 0.20711 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08616 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04079 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07950 180 4XX -0.00139 0.00004 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00730 0.00000 0.00000 0.00000 182 4ZZ -0.00138 -0.00064 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00188 0.03339 0.09340 0.00000 0.00844 187 2S -0.00118 0.01769 0.05547 0.00000 0.00671 188 23 H 1S -0.00187 0.03259 0.00157 0.00000 0.09857 189 2S -0.00088 0.01357 0.00143 0.00000 0.06143 176 177 178 179 180 176 3S 0.22567 177 3PX 0.00000 0.06214 178 3PY 0.00000 0.00000 0.03024 179 3PZ 0.00000 0.00000 0.00000 0.05861 180 4XX 0.00065 0.00000 0.00000 0.00000 0.00322 181 4YY -0.00792 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00241 0.00000 0.00000 0.00000 -0.00052 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03715 0.04716 0.00000 0.00160 0.00832 187 2S 0.01807 0.03907 0.00000 0.00171 0.00858 188 23 H 1S 0.04386 0.00030 0.00000 0.04249 -0.00135 189 2S 0.02775 0.00058 0.00000 0.02890 -0.00532 181 182 183 184 185 181 4YY 0.00366 182 4ZZ -0.00056 0.00368 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00109 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00284 186 22 H 1S -0.00135 -0.00150 0.00000 0.00128 0.00000 187 2S -0.00219 -0.00524 0.00000 0.00027 0.00000 188 23 H 1S -0.00155 0.00960 0.00000 0.00009 0.00000 189 2S -0.00366 0.01072 0.00000 -0.00001 0.00000 186 187 188 189 186 22 H 1S 0.22445 187 2S 0.11699 0.16892 188 23 H 1S -0.00073 -0.01212 0.22463 189 2S -0.01242 -0.04459 0.12338 0.20222 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 1.99291 17 2S 0.68139 18 2PX 0.68370 19 2PY 0.72317 20 2PZ 0.69257 21 3S 0.58887 22 3PX 0.23186 23 3PY 0.29443 24 3PZ 0.23490 25 4XX -0.00571 26 4YY 0.01097 27 4ZZ -0.00379 28 4XY 0.00546 29 4XZ 0.01077 30 4YZ 0.00647 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 1.99210 47 2S 0.70555 48 2PX 0.57244 49 2PY 0.76837 50 2PZ 0.71952 51 3S 0.52502 52 3PX 0.42257 53 3PY 0.19649 54 3PZ 0.20269 55 4XX -0.02404 56 4YY 0.00293 57 4ZZ 0.00779 58 4XY 0.00574 59 4XZ 0.00254 60 4YZ 0.01428 61 5 C 1S 1.99223 62 2S 0.68010 63 2PX 0.69711 64 2PY 0.68298 65 2PZ 0.71298 66 3S 0.59657 67 3PX 0.29641 68 3PY 0.27492 69 3PZ 0.31778 70 4XX 0.00155 71 4YY -0.00242 72 4ZZ 0.00533 73 4XY 0.00710 74 4XZ 0.00687 75 4YZ 0.00696 76 6 H 1S 0.53121 77 2S 0.33292 78 7 H 1S 0.53091 79 2S 0.32221 80 8 C 1S 1.99223 81 2S 0.68010 82 2PX 0.69711 83 2PY 0.68298 84 2PZ 0.71298 85 3S 0.59657 86 3PX 0.29641 87 3PY 0.27492 88 3PZ 0.31778 89 4XX 0.00155 90 4YY -0.00242 91 4ZZ 0.00533 92 4XY 0.00710 93 4XZ 0.00687 94 4YZ 0.00696 95 9 H 1S 0.53121 96 2S 0.33292 97 10 H 1S 0.53091 98 2S 0.32221 99 11 H 1S 0.53453 100 2S 0.33361 101 12 H 1S 0.53453 102 2S 0.33361 103 13 C 1S 1.99261 104 2S 0.69756 105 2PX 0.60435 106 2PY 0.70764 107 2PZ 0.71347 108 3S 0.48199 109 3PX 0.13255 110 3PY 0.23491 111 3PZ 0.25930 112 4XX 0.00637 113 4YY -0.00086 114 4ZZ 0.00668 115 4XY 0.01078 116 4XZ 0.01509 117 4YZ 0.00783 118 14 H 1S 0.53916 119 2S 0.32744 120 15 C 1S 1.99261 121 2S 0.69756 122 2PX 0.60435 123 2PY 0.70764 124 2PZ 0.71347 125 3S 0.48199 126 3PX 0.13255 127 3PY 0.23491 128 3PZ 0.25930 129 4XX 0.00637 130 4YY -0.00086 131 4ZZ 0.00668 132 4XY 0.01078 133 4XZ 0.01509 134 4YZ 0.00783 135 16 H 1S 0.53916 136 2S 0.32744 137 17 H 1S 0.53063 138 2S 0.33829 139 18 H 1S 0.53063 140 2S 0.33829 141 19 O 1S 1.99232 142 2S 0.89334 143 2PX 0.87749 144 2PY 0.96183 145 2PZ 1.07858 146 3S 1.01987 147 3PX 0.47568 148 3PY 0.56538 149 3PZ 0.63507 150 4XX 0.00631 151 4YY -0.00268 152 4ZZ -0.01086 153 4XY 0.00775 154 4XZ 0.00335 155 4YZ 0.00529 156 20 O 1S 1.99232 157 2S 0.89334 158 2PX 0.87749 159 2PY 0.96183 160 2PZ 1.07858 161 3S 1.01987 162 3PX 0.47568 163 3PY 0.56538 164 3PZ 0.63507 165 4XX 0.00631 166 4YY -0.00268 167 4ZZ -0.01086 168 4XY 0.00775 169 4XZ 0.00335 170 4YZ 0.00529 171 21 C 1S 1.99195 172 2S 0.70945 173 2PX 0.71840 174 2PY 0.53872 175 2PZ 0.73217 176 3S 0.44131 177 3PX 0.23053 178 3PY 0.10519 179 3PZ 0.24303 180 4XX 0.01302 181 4YY 0.00460 182 4ZZ 0.01385 183 4XY 0.01904 184 4XZ 0.00722 185 4YZ 0.02011 186 22 H 1S 0.54209 187 2S 0.31911 188 23 H 1S 0.54247 189 2S 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.360505 -0.045469 0.664726 -0.029883 0.005205 2 C 0.360505 5.082385 0.008008 -0.045469 0.327552 -0.036319 3 C -0.045469 0.008008 5.082385 0.360505 -0.043913 0.001133 4 C 0.664726 -0.045469 0.360505 4.941697 -0.030771 0.000968 5 C -0.029883 0.327552 -0.043913 -0.030771 5.111681 0.360620 6 H 0.005205 -0.036319 0.001133 0.000968 0.360620 0.605967 7 H -0.004543 -0.025572 0.001518 0.002201 0.367222 -0.036783 8 C -0.030771 -0.043913 0.327552 -0.029883 0.351543 -0.032473 9 H 0.000968 0.001133 -0.036319 0.005205 -0.032473 -0.008683 10 H 0.002201 0.001518 -0.025572 -0.004543 -0.030269 0.004279 11 H 0.006232 0.000148 0.369219 -0.036686 0.005288 -0.000157 12 H -0.036686 0.369219 0.000148 0.006232 -0.036562 -0.001858 13 C -0.028431 -0.048107 0.343218 -0.026687 -0.016249 0.001435 14 H 0.000872 0.002838 -0.064674 0.005960 0.000491 -0.000441 15 C -0.026687 0.343218 -0.048107 -0.028431 -0.033795 -0.005205 16 H 0.005960 -0.064674 0.002838 0.000872 0.000160 0.006535 17 H 0.367828 -0.042708 0.005446 -0.047095 0.003026 -0.000170 18 H -0.047095 0.005446 -0.042708 0.367828 -0.000116 0.000018 19 O -0.000935 0.000024 -0.049861 0.005344 0.000215 0.000001 20 O 0.005344 -0.049861 0.000024 -0.000935 0.002811 0.000069 21 C 0.001171 0.000408 0.000408 0.001171 -0.000047 -0.000008 22 H 0.000368 -0.000444 -0.000444 0.000368 0.000014 0.000000 23 H 0.001422 0.002649 0.002649 0.001422 -0.000086 -0.000003 7 8 9 10 11 12 1 C -0.004543 -0.030771 0.000968 0.002201 0.006232 -0.036686 2 C -0.025572 -0.043913 0.001133 0.001518 0.000148 0.369219 3 C 0.001518 0.327552 -0.036319 -0.025572 0.369219 0.000148 4 C 0.002201 -0.029883 0.005205 -0.004543 -0.036686 0.006232 5 C 0.367222 0.351543 -0.032473 -0.030269 0.005288 -0.036562 6 H -0.036783 -0.032473 -0.008683 0.004279 -0.000157 -0.001858 7 H 0.583397 -0.030269 0.004279 -0.009863 -0.000133 -0.002562 8 C -0.030269 5.111681 0.360620 0.367222 -0.036562 0.005288 9 H 0.004279 0.360620 0.605967 -0.036783 -0.001858 -0.000157 10 H -0.009863 0.367222 -0.036783 0.583397 -0.002562 -0.000133 11 H -0.000133 -0.036562 -0.001858 -0.002562 0.606830 0.000001 12 H -0.002562 0.005288 -0.000157 -0.000133 0.000001 0.606830 13 C 0.000220 -0.033795 -0.005205 0.003783 -0.037270 0.005480 14 H 0.000020 0.000160 0.006535 -0.000230 -0.003932 -0.000193 15 C 0.003783 -0.016249 0.001435 0.000220 0.005480 -0.037270 16 H -0.000230 0.000491 -0.000441 0.000020 -0.000193 -0.003932 17 H 0.000506 -0.000116 0.000018 -0.000009 -0.000137 -0.005661 18 H -0.000009 0.003026 -0.000170 0.000506 -0.005661 -0.000137 19 O 0.000001 0.002811 0.000069 -0.000061 0.000432 -0.000065 20 O -0.000061 0.000215 0.000001 0.000001 -0.000065 0.000432 21 C 0.000002 -0.000047 -0.000008 0.000002 -0.000365 -0.000365 22 H 0.000000 0.000014 0.000000 0.000000 -0.000004 -0.000004 23 H 0.000001 -0.000086 -0.000003 0.000001 0.000090 0.000090 13 14 15 16 17 18 1 C -0.028431 0.000872 -0.026687 0.005960 0.367828 -0.047095 2 C -0.048107 0.002838 0.343218 -0.064674 -0.042708 0.005446 3 C 0.343218 -0.064674 -0.048107 0.002838 0.005446 -0.042708 4 C -0.026687 0.005960 -0.028431 0.000872 -0.047095 0.367828 5 C -0.016249 0.000491 -0.033795 0.000160 0.003026 -0.000116 6 H 0.001435 -0.000441 -0.005205 0.006535 -0.000170 0.000018 7 H 0.000220 0.000020 0.003783 -0.000230 0.000506 -0.000009 8 C -0.033795 0.000160 -0.016249 0.000491 -0.000116 0.003026 9 H -0.005205 0.006535 0.001435 -0.000441 0.000018 -0.000170 10 H 0.003783 -0.000230 0.000220 0.000020 -0.000009 0.000506 11 H -0.037270 -0.003932 0.005480 -0.000193 -0.000137 -0.005661 12 H 0.005480 -0.000193 -0.037270 -0.003932 -0.005661 -0.000137 13 C 4.892630 0.365726 0.331143 -0.034798 0.000063 0.002309 14 H 0.365726 0.627299 -0.034798 -0.005568 0.000019 -0.000173 15 C 0.331143 -0.034798 4.892630 0.365726 0.002309 0.000063 16 H -0.034798 -0.005568 0.365726 0.627299 -0.000173 0.000019 17 H 0.000063 0.000019 0.002309 -0.000173 0.592201 -0.006758 18 H 0.002309 -0.000173 0.000063 0.000019 -0.006758 0.592201 19 O 0.246287 -0.041649 -0.036361 0.002296 -0.000027 0.000132 20 O -0.036361 0.002296 0.246287 -0.041649 0.000132 -0.000027 21 C -0.059602 0.006309 -0.059602 0.006309 -0.000082 -0.000082 22 H 0.003252 0.000260 0.003252 0.000260 -0.000003 -0.000003 23 H 0.001235 -0.000527 0.001235 -0.000527 0.000313 0.000313 19 20 21 22 23 1 C -0.000935 0.005344 0.001171 0.000368 0.001422 2 C 0.000024 -0.049861 0.000408 -0.000444 0.002649 3 C -0.049861 0.000024 0.000408 -0.000444 0.002649 4 C 0.005344 -0.000935 0.001171 0.000368 0.001422 5 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 6 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 7 H 0.000001 -0.000061 0.000002 0.000000 0.000001 8 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 9 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 10 H -0.000061 0.000001 0.000002 0.000000 0.000001 11 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 12 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 13 C 0.246287 -0.036361 -0.059602 0.003252 0.001235 14 H -0.041649 0.002296 0.006309 0.000260 -0.000527 15 C -0.036361 0.246287 -0.059602 0.003252 0.001235 16 H 0.002296 -0.041649 0.006309 0.000260 -0.000527 17 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 18 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 19 O 8.247638 -0.048662 0.264797 -0.034084 -0.049626 20 O -0.048662 8.247638 0.264797 -0.034084 -0.049626 21 C 0.264797 0.264797 4.639607 0.364983 0.358832 22 H -0.034084 -0.034084 0.364983 0.627349 -0.069857 23 H -0.049626 -0.049626 0.358832 -0.069857 0.673620 Mulliken charges: 1 1 C -0.113998 2 C -0.147984 3 C -0.147984 4 C -0.113998 5 C -0.276459 6 H 0.135870 7 H 0.146875 8 C -0.276459 9 H 0.135870 10 H 0.146875 11 H 0.131865 12 H 0.131865 13 C 0.129724 14 H 0.133402 15 C 0.129724 16 H 0.133402 17 H 0.131078 18 H 0.131078 19 O -0.508716 20 O -0.508716 21 C 0.211411 22 H 0.138807 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C -0.016118 3 C -0.016118 4 C 0.017080 5 C 0.006286 8 C 0.006286 13 C 0.263126 15 C 0.263126 19 O -0.508716 20 O -0.508716 21 C 0.476684 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= -894.7018 YYYY= -445.6100 ZZZZ= -349.6687 XXXY= 0.0000 XXXZ= 5.4142 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= 6.749066126553D+02 E-N=-2.515053754483D+03 KE= 4.960199763491D+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 1.247953 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 1.574101 36 O -0.325571 2.237077 37 O -0.309059 1.459703 38 O -0.302317 1.580025 39 O -0.261942 1.612209 40 O -0.257652 2.138172 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 1.647515 47 V 0.139419 1.036994 48 V 0.145294 1.227538 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 1.720957 57 V 0.211609 1.642389 58 V 0.224739 1.678882 59 V 0.228396 1.345012 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 2.084216 67 V 0.414580 2.306759 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527165 1.955131 71 V 0.535601 1.884556 72 V 0.540798 2.627000 73 V 0.559943 2.117024 74 V 0.564685 2.336915 75 V 0.581442 1.864690 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488713 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 2.258092 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 2.570432 92 V 0.841881 2.706107 93 V 0.854250 2.520538 94 V 0.856024 2.398338 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 2.697229 102 V 0.948393 2.792776 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 2.749575 110 V 1.147202 2.600385 111 V 1.178598 2.470608 112 V 1.195584 2.769827 113 V 1.215934 2.252886 114 V 1.272004 2.385669 115 V 1.284793 2.421370 116 V 1.300878 2.671132 117 V 1.385275 2.960362 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 3.075335 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 3.421984 140 V 1.999321 3.447028 141 V 2.013071 3.952879 142 V 2.026601 3.614265 143 V 2.043210 3.410268 144 V 2.045765 3.629254 145 V 2.059921 3.704471 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626208 149 V 2.218585 3.817099 150 V 2.222344 3.630895 151 V 2.245368 3.718283 152 V 2.250939 3.954378 153 V 2.282066 3.635575 154 V 2.285167 3.656075 155 V 2.310645 3.676164 156 V 2.364172 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 4.336327 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 4.028665 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 10.511250 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= 4.960199763491D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C9H12O2|AOZ15|24-J an-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integra l=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.6277028218,-0 .6694009317,1.487218381|C,-0.73311391,-1.2945554757,0.1156296282|C,-0. 7331079973,1.294555923,0.1156796945|C,-0.6276997404,0.6693478722,1.487 2442542|C,-2.0391880256,-0.7779735639,-0.5569777058|H,-2.104151768,-1. 1684936517,-1.5805342577|H,-2.9038618338,-1.1697295096,-0.0129168763|C ,-2.0391846135,0.7780059455,-0.5569473953|H,-2.1041470085,1.1685662396 ,-1.5804886887|H,-2.9038564801,1.1697444763,-0.012870943|H,-0.71413670 54,2.3878033337,0.149760259|H,-0.7141475567,-2.3878042851,0.1496679851 |C,0.4346941235,0.7769183323,-0.7610621461|H,0.3389431147,1.1878406503 ,-1.7737355526|C,0.434690944,-0.7768892908,-0.761091659|H,0.3389393058 ,-1.1877726742,-1.773780819|H,-0.5579256528,-1.2778075262,2.3848709536 |H,-0.5579197671,1.2777194281,2.3849203549|O,1.7232022519,1.1438272688 ,-0.2756121632|O,1.7231969526,-1.14382202,-0.2756539014|C,2.343571615, -0.0000088544,0.2765266916|H,3.4027068841,-0.0000059529,-0.0082725878| H,2.2471926895,-0.0000287421,1.3720394938||Version=EM64W-G09RevD.01|St ate=1-A|HF=-500.5857096|RMSD=4.117e-009|RMSF=2.692e-005|Dipole=-0.6590 061,0.0000009,0.0376889|Quadrupole=-0.6949323,-1.3340643,2.0289966,-0. 0000286,1.4613363,-0.000064|PG=C01 [X(C9H12O2)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 25 minutes 19.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 10:57:10 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Product_endo\aoz15_endo_product_from_IRC_B3LYP_level.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6277028218,-0.6694009317,1.487218381 C,0,-0.73311391,-1.2945554757,0.1156296282 C,0,-0.7331079973,1.294555923,0.1156796945 C,0,-0.6276997404,0.6693478722,1.4872442542 C,0,-2.0391880256,-0.7779735639,-0.5569777058 H,0,-2.104151768,-1.1684936517,-1.5805342577 H,0,-2.9038618338,-1.1697295096,-0.0129168763 C,0,-2.0391846135,0.7780059455,-0.5569473953 H,0,-2.1041470085,1.1685662396,-1.5804886887 H,0,-2.9038564801,1.1697444763,-0.012870943 H,0,-0.7141367054,2.3878033337,0.149760259 H,0,-0.7141475567,-2.3878042851,0.1496679851 C,0,0.4346941235,0.7769183323,-0.7610621461 H,0,0.3389431147,1.1878406503,-1.7737355526 C,0,0.434690944,-0.7768892908,-0.761091659 H,0,0.3389393058,-1.1877726742,-1.773780819 H,0,-0.5579256528,-1.2778075262,2.3848709536 H,0,-0.5579197671,1.2777194281,2.3849203549 O,0,1.7232022519,1.1438272688,-0.2756121632 O,0,1.7231969526,-1.14382202,-0.2756539014 C,0,2.343571615,-0.0000088544,0.2765266916 H,0,3.4027068841,-0.0000059529,-0.0082725878 H,0,2.2471926895,-0.0000287421,1.3720394938 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5573 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.5493 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.5573 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5493 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.556 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0974 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0941 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0971 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.5538 calculate D2E/DX2 analytically ! ! R19 R(13,19) 1.425 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0971 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.425 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4405 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 121.5123 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 124.0472 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 108.2597 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.5825 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 108.8346 calculate D2E/DX2 analytically ! ! A7 A(5,2,12) 111.069 calculate D2E/DX2 analytically ! ! A8 A(5,2,15) 106.0766 calculate D2E/DX2 analytically ! ! A9 A(12,2,15) 109.7826 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 108.2596 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.5825 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.8346 calculate D2E/DX2 analytically ! ! A13 A(8,3,11) 111.069 calculate D2E/DX2 analytically ! ! A14 A(8,3,13) 106.0766 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 109.7826 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4405 calculate D2E/DX2 analytically ! ! A17 A(1,4,18) 124.0472 calculate D2E/DX2 analytically ! ! A18 A(3,4,18) 121.5123 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 109.5384 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 109.2239 calculate D2E/DX2 analytically ! ! A21 A(2,5,8) 109.3728 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 106.8328 calculate D2E/DX2 analytically ! ! A23 A(6,5,8) 110.8463 calculate D2E/DX2 analytically ! ! A24 A(7,5,8) 110.98 calculate D2E/DX2 analytically ! ! A25 A(3,8,5) 109.3728 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 109.5384 calculate D2E/DX2 analytically ! ! A27 A(3,8,10) 109.2239 calculate D2E/DX2 analytically ! ! A28 A(5,8,9) 110.8463 calculate D2E/DX2 analytically ! ! A29 A(5,8,10) 110.98 calculate D2E/DX2 analytically ! ! A30 A(9,8,10) 106.8328 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.3555 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.5188 calculate D2E/DX2 analytically ! ! A33 A(3,13,19) 113.7507 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 111.9965 calculate D2E/DX2 analytically ! ! A35 A(14,13,19) 107.2743 calculate D2E/DX2 analytically ! ! A36 A(15,13,19) 104.9214 calculate D2E/DX2 analytically ! ! A37 A(2,15,13) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(2,15,16) 109.3555 calculate D2E/DX2 analytically ! ! A39 A(2,15,20) 113.7507 calculate D2E/DX2 analytically ! ! A40 A(13,15,16) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(13,15,20) 104.9214 calculate D2E/DX2 analytically ! ! A42 A(16,15,20) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(13,19,21) 108.7574 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 108.7574 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0348 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8075 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5276 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8076 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5276 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0784 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -57.749 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 179.0752 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 57.1264 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,5) 122.2998 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,12) -0.8761 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,15) -122.8248 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,18) -179.9498 calculate D2E/DX2 analytically ! ! D9 D(17,1,4,3) 179.9498 calculate D2E/DX2 analytically ! ! D10 D(17,1,4,18) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 176.3722 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) -66.9376 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) 54.7007 calculate D2E/DX2 analytically ! ! D14 D(12,2,5,6) -59.5406 calculate D2E/DX2 analytically ! ! D15 D(12,2,5,7) 57.1495 calculate D2E/DX2 analytically ! ! D16 D(12,2,5,8) 178.7878 calculate D2E/DX2 analytically ! ! D17 D(15,2,5,6) 59.7005 calculate D2E/DX2 analytically ! ! D18 D(15,2,5,7) 176.3907 calculate D2E/DX2 analytically ! ! D19 D(15,2,5,8) -61.971 calculate D2E/DX2 analytically ! ! D20 D(1,2,15,13) -54.2164 calculate D2E/DX2 analytically ! ! D21 D(1,2,15,16) -177.2902 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,20) 62.8136 calculate D2E/DX2 analytically ! ! D23 D(5,2,15,13) 62.068 calculate D2E/DX2 analytically ! ! D24 D(5,2,15,16) -61.0058 calculate D2E/DX2 analytically ! ! D25 D(5,2,15,20) 179.098 calculate D2E/DX2 analytically ! ! D26 D(12,2,15,13) -177.8496 calculate D2E/DX2 analytically ! ! D27 D(12,2,15,16) 59.0766 calculate D2E/DX2 analytically ! ! D28 D(12,2,15,20) -60.8196 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,1) 57.749 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,18) -122.2998 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) -179.0752 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,18) 0.8761 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.1264 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,18) 122.8248 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,5) -54.7007 calculate D2E/DX2 analytically ! ! D36 D(4,3,8,9) -176.3723 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,10) 66.9376 calculate D2E/DX2 analytically ! ! D38 D(11,3,8,5) -178.7878 calculate D2E/DX2 analytically ! ! D39 D(11,3,8,9) 59.5406 calculate D2E/DX2 analytically ! ! D40 D(11,3,8,10) -57.1495 calculate D2E/DX2 analytically ! ! D41 D(13,3,8,5) 61.971 calculate D2E/DX2 analytically ! ! D42 D(13,3,8,9) -59.7006 calculate D2E/DX2 analytically ! ! D43 D(13,3,8,10) -176.3907 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 177.2901 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) 54.2163 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,19) -62.8136 calculate D2E/DX2 analytically ! ! D47 D(8,3,13,14) 61.0057 calculate D2E/DX2 analytically ! ! D48 D(8,3,13,15) -62.0681 calculate D2E/DX2 analytically ! ! D49 D(8,3,13,19) -179.098 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.0767 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 177.8495 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,19) 60.8196 calculate D2E/DX2 analytically ! ! D53 D(2,5,8,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(2,5,8,9) 120.8797 calculate D2E/DX2 analytically ! ! D55 D(2,5,8,10) -120.573 calculate D2E/DX2 analytically ! ! D56 D(6,5,8,3) -120.8796 calculate D2E/DX2 analytically ! ! D57 D(6,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D58 D(6,5,8,10) 118.5473 calculate D2E/DX2 analytically ! ! D59 D(7,5,8,3) 120.5731 calculate D2E/DX2 analytically ! ! D60 D(7,5,8,9) -118.5473 calculate D2E/DX2 analytically ! ! D61 D(7,5,8,10) 0.0 calculate D2E/DX2 analytically ! ! D62 D(3,13,15,2) 0.0 calculate D2E/DX2 analytically ! ! D63 D(3,13,15,16) 121.4961 calculate D2E/DX2 analytically ! ! D64 D(3,13,15,20) -122.4586 calculate D2E/DX2 analytically ! ! D65 D(14,13,15,2) -121.496 calculate D2E/DX2 analytically ! ! D66 D(14,13,15,16) 0.0001 calculate D2E/DX2 analytically ! ! D67 D(14,13,15,20) 116.0453 calculate D2E/DX2 analytically ! ! D68 D(19,13,15,2) 122.4587 calculate D2E/DX2 analytically ! ! D69 D(19,13,15,16) -116.0452 calculate D2E/DX2 analytically ! ! D70 D(19,13,15,20) 0.0001 calculate D2E/DX2 analytically ! ! D71 D(3,13,19,21) 106.8077 calculate D2E/DX2 analytically ! ! D72 D(14,13,19,21) -132.1256 calculate D2E/DX2 analytically ! ! D73 D(15,13,19,21) -12.8639 calculate D2E/DX2 analytically ! ! D74 D(2,15,20,21) -106.8078 calculate D2E/DX2 analytically ! ! D75 D(13,15,20,21) 12.8638 calculate D2E/DX2 analytically ! ! D76 D(16,15,20,21) 132.1255 calculate D2E/DX2 analytically ! ! D77 D(13,19,21,20) 21.4785 calculate D2E/DX2 analytically ! ! D78 D(13,19,21,22) 139.4518 calculate D2E/DX2 analytically ! ! D79 D(13,19,21,23) -99.5653 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) -21.4784 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) -139.4517 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) 99.5654 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 -0.627703 -0.669401 1.487218 2 6 0 -0.733114 -1.294555 0.115630 3 6 0 -0.733108 1.294556 0.115680 4 6 0 -0.627700 0.669348 1.487244 5 6 0 -2.039188 -0.777974 -0.556978 6 1 0 -2.104152 -1.168494 -1.580534 7 1 0 -2.903862 -1.169730 -0.012917 8 6 0 -2.039185 0.778006 -0.556947 9 1 0 -2.104147 1.168566 -1.580489 10 1 0 -2.903856 1.169744 -0.012871 11 1 0 -0.714137 2.387803 0.149760 12 1 0 -0.714148 -2.387804 0.149668 13 6 0 0.434694 0.776918 -0.761062 14 1 0 0.338943 1.187841 -1.773736 15 6 0 0.434691 -0.776889 -0.761092 16 1 0 0.338939 -1.187773 -1.773781 17 1 0 -0.557926 -1.277808 2.384871 18 1 0 -0.557920 1.277719 2.384920 19 8 0 1.723202 1.143827 -0.275612 20 8 0 1.723197 -1.143822 -0.275654 21 6 0 2.343572 -0.000009 0.276527 22 1 0 3.402707 -0.000006 -0.008273 23 1 0 2.247193 -0.000029 1.372039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511021 0.000000 5 C 2.486527 1.557269 2.540412 2.875045 0.000000 6 H 3.440945 2.184630 3.289911 3.868958 1.097449 7 H 2.771576 2.178130 3.286550 3.288404 1.094137 8 C 2.875045 2.540412 1.557269 2.486527 1.555980 9 H 3.868958 3.289912 2.184630 3.440945 2.200184 10 H 3.288404 3.286550 2.178130 2.771576 2.199388 11 H 3.338078 3.682566 1.093943 2.179317 3.503910 12 H 2.179317 1.093943 3.682566 3.338078 2.201508 13 C 2.876681 2.534436 1.549318 2.489003 2.929067 14 H 3.875251 3.298681 2.174988 3.440526 3.316690 15 C 2.489002 1.549318 2.534436 2.876680 2.482285 16 H 3.440526 2.174988 3.298682 3.875251 2.702598 17 H 1.086650 2.276055 3.434672 2.145231 3.331433 18 H 2.145231 3.434672 2.276055 1.086650 3.882627 19 O 3.452843 3.483141 2.491844 2.976497 4.234155 20 O 2.976495 2.491844 3.483140 3.452841 3.790584 21 C 3.277550 3.341816 3.341815 3.277549 4.528636 22 H 4.350722 4.335461 4.335461 4.350722 5.524539 23 H 2.954040 3.483761 3.483760 2.954039 4.764385 6 7 8 9 10 6 H 0.000000 7 H 1.759819 0.000000 8 C 2.200184 2.199388 0.000000 9 H 2.337060 2.926509 1.097449 0.000000 10 H 2.926509 2.339474 1.094137 1.759819 0.000000 11 H 4.192053 4.180598 2.201508 2.532277 2.510974 12 H 2.532278 2.510974 3.503910 4.192053 4.180598 13 C 3.301803 3.936383 2.482285 2.696398 3.443838 14 H 3.399757 4.378859 2.702597 2.450797 3.690084 15 C 2.696398 3.443838 2.929067 3.301804 3.936384 16 H 2.450798 3.690085 3.316692 3.399760 4.378860 17 H 4.257605 3.356260 3.882627 4.909137 4.152477 18 H 4.909137 4.152478 3.331433 4.257605 3.356260 19 O 4.658142 5.179891 3.790584 4.043750 4.634585 20 O 4.043751 4.634585 4.234154 4.658143 5.179891 21 C 4.959463 5.384012 4.528635 4.959463 5.384011 22 H 5.844901 6.414132 5.524539 5.844901 6.414131 23 H 5.386762 5.460739 4.764384 5.386761 5.460737 11 12 13 14 15 11 H 0.000000 12 H 4.775608 0.000000 13 C 2.178155 3.487798 0.000000 14 H 2.499745 4.194487 1.097056 0.000000 15 C 3.487798 2.178155 1.553808 2.212415 0.000000 16 H 4.194487 2.499745 2.212415 2.375613 1.097056 17 H 4.296141 2.500526 3.886398 4.917093 3.336658 18 H 2.500526 4.296141 3.336659 4.255216 3.886397 19 O 2.769303 4.312071 1.424969 2.040217 2.363282 20 O 4.312070 2.769303 2.363283 3.097912 1.424969 21 C 3.881662 3.881663 2.307384 3.103723 2.307384 22 H 4.761828 4.761829 3.159019 3.730213 3.159019 23 H 3.995645 3.995648 2.904982 3.866310 2.904983 16 17 18 19 20 16 H 0.000000 17 H 4.255215 0.000000 18 H 4.917093 2.555527 0.000000 19 O 3.097911 4.259816 3.507118 0.000000 20 O 2.040217 3.507116 4.259814 2.287649 0.000000 21 C 3.103723 3.807436 3.807436 1.413533 1.413533 22 H 3.730212 4.800679 4.800679 2.049527 2.049527 23 H 3.866310 3.244570 3.244568 2.073096 2.073096 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800132 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 -0.669376 1.479901 2 6 0 -0.731374 -1.294556 0.107857 3 6 0 -0.731373 1.294556 0.107859 4 6 0 -0.632222 0.669373 1.479902 5 6 0 -2.034368 -0.777989 -0.570711 6 1 0 -2.094661 -1.168528 -1.594546 7 1 0 -2.901513 -1.169736 -0.030593 8 6 0 -2.034367 0.777991 -0.570709 9 1 0 -2.094661 1.168532 -1.594543 10 1 0 -2.901513 1.169738 -0.030590 11 1 0 -0.712560 2.387804 0.142006 12 1 0 -0.712561 -2.387804 0.142001 13 6 0 0.440417 0.776904 -0.763537 14 1 0 0.349286 1.187808 -1.776644 15 6 0 0.440417 -0.776903 -0.763538 16 1 0 0.349286 -1.187805 -1.776646 17 1 0 -0.566539 -1.277766 2.377873 18 1 0 -0.566538 1.277761 2.377876 19 8 0 1.726696 1.143825 -0.272221 20 8 0 1.726696 -1.143825 -0.272221 21 6 0 2.344543 0.000000 0.282763 22 1 0 3.404966 0.000000 0.002798 23 1 0 2.243168 0.000000 1.377825 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406859 1.1622976 1.0592411 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.194726551904 -1.264937091672 2.796606687338 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 -1.194726551904 -1.264937091672 2.796606687338 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 -1.194726551904 -1.264937091672 2.796606687338 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.194726551904 -1.264937091672 2.796606687338 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.382096955937 -2.446355884764 0.203819549722 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 -1.382096955937 -2.446355884764 0.203819549722 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 -1.382096955937 -2.446355884764 0.203819549722 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.382096955937 -2.446355884764 0.203819549722 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.382095474419 2.446355587390 0.203824464616 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 -1.382095474419 2.446355587390 0.203824464616 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 -1.382095474419 2.446355587390 0.203824464616 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.382095474419 2.446355587390 0.203824464616 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.194725740066 1.264931508953 2.796609201468 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 -1.194725740066 1.264931508953 2.796609201468 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 -1.194725740066 1.264931508953 2.796609201468 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.194725740066 1.264931508953 2.796609201468 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.844397499654 -1.470185727436 -1.078487414340 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.844397499654 -1.470185727436 -1.078487414340 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.844397499654 -1.470185727436 -1.078487414340 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.844397499654 -1.470185727436 -1.078487414340 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -3.958335240590 -2.208197447929 -3.013255318472 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -3.958335240590 -2.208197447929 -3.013255318472 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -5.483065705332 -2.210481555132 -0.057812229528 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -5.483065705332 -2.210481555132 -0.057812229528 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 25 S 6 bf 80 - 80 -3.844396878121 1.470189414247 -1.078484042006 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 C8 Shell 26 SP 3 bf 81 - 84 -3.844396878121 1.470189414247 -1.078484042006 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 C8 Shell 27 SP 1 bf 85 - 88 -3.844396878121 1.470189414247 -1.078484042006 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 28 D 1 bf 89 - 94 -3.844396878121 1.470189414247 -1.078484042006 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -3.958334997997 2.208205703585 -3.013250175077 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -3.958334997997 2.208205703585 -3.013250175077 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.483064351695 2.210483574060 -0.057806476418 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -5.483064351695 2.210483574060 -0.057806476418 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.346542992859 4.512295040253 0.268352368944 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.346542992859 4.512295040253 0.268352368944 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.346545622911 -4.512295479046 0.268343442325 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.346545622911 -4.512295479046 0.268343442325 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 0.832267296311 1.468136290261 -1.442875629249 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 C13 Shell 38 SP 3 bf 104 - 107 0.832267296311 1.468136290261 -1.442875629249 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 C13 Shell 39 SP 1 bf 108 - 111 0.832267296311 1.468136290261 -1.442875629249 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 0.832267296311 1.468136290261 -1.442875629249 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.660053977538 2.244631490004 -3.357370756176 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.660053977538 2.244631490004 -3.357370756176 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 0.832267099656 -1.468134581000 -1.442877567618 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 44 SP 3 bf 121 - 124 0.832267099656 -1.468134581000 -1.442877567618 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 45 SP 1 bf 125 - 128 0.832267099656 -1.468134581000 -1.442877567618 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 0.832267099656 -1.468134581000 -1.442877567618 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 0.660055666497 -2.244627091790 -3.357373983113 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 0.660055666497 -2.244627091790 -3.357373983113 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -1.070603956897 -2.414627571469 4.493529145543 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -1.070603956897 -2.414627571469 4.493529145543 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -1.070602400454 2.414618498216 4.493533967801 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -1.070602400454 2.414618498216 4.493533967801 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.262983454986 2.161515327079 -0.514423169773 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.262983454986 2.161515327079 -0.514423169773 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.262983454986 2.161515327079 -0.514423169773 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.262983454986 2.161515327079 -0.514423169773 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.262981982579 -2.161515317447 -0.514422791404 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.262981982579 -2.161515317447 -0.514422791404 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.262981982579 -2.161515317447 -0.514422791404 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.262981982579 -2.161515317447 -0.514422791404 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.430543996509 -0.000000239811 0.534344557061 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.430543996509 -0.000000239811 0.534344557061 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.430543996509 -0.000000239811 0.534344557061 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.430543996509 -0.000000239811 0.534344557061 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.434453797033 -0.000000668431 0.005287478135 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.434453797033 -0.000000668431 0.005287478135 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.238972572897 -0.000000226383 2.603711383493 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.238972572897 -0.000000226383 2.603711383493 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066126553 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\Product_endo\aoz15_endo_product_from_IRC_B3LYP_level.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. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.29D-13 7.90D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.73D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 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 -- 1.56647 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 4.41847 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 0.00004 0.00138 0.00137 17 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 18 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 19 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 20 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 21 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 22 3PX 0.00017 -0.00030 -0.00020 0.00182 0.00267 23 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 24 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 25 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 26 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 27 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 28 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 29 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 30 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 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 -0.00005 -0.00012 0.00020 47 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 48 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 49 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 50 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 51 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 52 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 53 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 54 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 55 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 56 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 57 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 58 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 59 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 60 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 61 5 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 62 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 63 2PX -0.00003 0.00003 -0.00001 -0.00010 -0.00014 64 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 65 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 66 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 67 3PX 0.00045 -0.00027 0.00025 0.00044 0.00097 68 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 69 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 70 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 71 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 72 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 73 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 74 4XZ 0.00001 0.00000 0.00002 -0.00003 -0.00005 75 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 76 6 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 77 2S -0.00004 0.00004 0.00001 -0.00041 -0.00053 78 7 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 79 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 80 8 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 81 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 82 2PX 0.00003 0.00003 -0.00001 -0.00010 0.00014 83 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 84 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 85 3S -0.00067 -0.00047 0.00016 0.00054 -0.00079 86 3PX -0.00045 -0.00026 0.00025 0.00044 -0.00097 87 3PY 0.00012 -0.00007 -0.00014 0.00009 -0.00025 88 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 89 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 90 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 91 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 92 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 93 4XZ -0.00001 0.00000 0.00002 -0.00003 0.00005 94 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 95 9 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 96 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 97 10 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 98 2S -0.00015 -0.00006 0.00011 0.00041 -0.00062 99 11 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 100 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 101 12 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 102 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 103 13 C 1S 0.00001 -0.00001 -0.00018 0.70224 -0.70254 104 2S 0.00011 0.00017 -0.00039 0.03514 -0.03645 105 2PX 0.00026 0.00020 0.00002 0.00041 -0.00029 106 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 107 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-0.036319 3 C -0.045469 0.008008 5.082384 0.360505 -0.043913 0.001133 4 C 0.664726 -0.045469 0.360505 4.941698 -0.030771 0.000968 5 C -0.029883 0.327552 -0.043913 -0.030771 5.111681 0.360620 6 H 0.005205 -0.036319 0.001133 0.000968 0.360620 0.605967 7 H -0.004543 -0.025572 0.001518 0.002201 0.367222 -0.036783 8 C -0.030771 -0.043913 0.327552 -0.029883 0.351543 -0.032473 9 H 0.000968 0.001133 -0.036319 0.005205 -0.032473 -0.008683 10 H 0.002201 0.001518 -0.025572 -0.004543 -0.030269 0.004279 11 H 0.006232 0.000148 0.369219 -0.036686 0.005288 -0.000157 12 H -0.036686 0.369219 0.000148 0.006232 -0.036562 -0.001858 13 C -0.028431 -0.048107 0.343218 -0.026687 -0.016249 0.001435 14 H 0.000872 0.002838 -0.064674 0.005960 0.000491 -0.000441 15 C -0.026687 0.343218 -0.048107 -0.028431 -0.033795 -0.005205 16 H 0.005960 -0.064674 0.002838 0.000872 0.000160 0.006535 17 H 0.367828 -0.042708 0.005446 -0.047095 0.003026 -0.000170 18 H -0.047095 0.005446 -0.042708 0.367828 -0.000116 0.000018 19 O -0.000935 0.000024 -0.049861 0.005344 0.000215 0.000001 20 O 0.005344 -0.049861 0.000024 -0.000935 0.002811 0.000069 21 C 0.001171 0.000408 0.000408 0.001171 -0.000047 -0.000008 22 H 0.000368 -0.000444 -0.000444 0.000368 0.000014 0.000000 23 H 0.001422 0.002649 0.002649 0.001422 -0.000086 -0.000003 7 8 9 10 11 12 1 C -0.004543 -0.030771 0.000968 0.002201 0.006232 -0.036686 2 C -0.025572 -0.043913 0.001133 0.001518 0.000148 0.369219 3 C 0.001518 0.327552 -0.036319 -0.025572 0.369219 0.000148 4 C 0.002201 -0.029883 0.005205 -0.004543 -0.036686 0.006232 5 C 0.367222 0.351543 -0.032473 -0.030269 0.005288 -0.036562 6 H -0.036783 -0.032473 -0.008683 0.004279 -0.000157 -0.001858 7 H 0.583397 -0.030269 0.004279 -0.009863 -0.000133 -0.002562 8 C -0.030269 5.111681 0.360620 0.367222 -0.036562 0.005288 9 H 0.004279 0.360620 0.605967 -0.036783 -0.001858 -0.000157 10 H -0.009863 0.367222 -0.036783 0.583397 -0.002562 -0.000133 11 H -0.000133 -0.036562 -0.001858 -0.002562 0.606830 0.000001 12 H -0.002562 0.005288 -0.000157 -0.000133 0.000001 0.606830 13 C 0.000220 -0.033795 -0.005205 0.003783 -0.037270 0.005480 14 H 0.000020 0.000160 0.006535 -0.000230 -0.003932 -0.000193 15 C 0.003783 -0.016249 0.001435 0.000220 0.005480 -0.037270 16 H -0.000230 0.000491 -0.000441 0.000020 -0.000193 -0.003932 17 H 0.000506 -0.000116 0.000018 -0.000009 -0.000137 -0.005661 18 H -0.000009 0.003026 -0.000170 0.000506 -0.005661 -0.000137 19 O 0.000001 0.002811 0.000069 -0.000061 0.000432 -0.000065 20 O -0.000061 0.000215 0.000001 0.000001 -0.000065 0.000432 21 C 0.000002 -0.000047 -0.000008 0.000002 -0.000365 -0.000365 22 H 0.000000 0.000014 0.000000 0.000000 -0.000004 -0.000004 23 H 0.000001 -0.000086 -0.000003 0.000001 0.000090 0.000090 13 14 15 16 17 18 1 C -0.028431 0.000872 -0.026687 0.005960 0.367828 -0.047095 2 C -0.048107 0.002838 0.343218 -0.064674 -0.042708 0.005446 3 C 0.343218 -0.064674 -0.048107 0.002838 0.005446 -0.042708 4 C -0.026687 0.005960 -0.028431 0.000872 -0.047095 0.367828 5 C -0.016249 0.000491 -0.033795 0.000160 0.003026 -0.000116 6 H 0.001435 -0.000441 -0.005205 0.006535 -0.000170 0.000018 7 H 0.000220 0.000020 0.003783 -0.000230 0.000506 -0.000009 8 C -0.033795 0.000160 -0.016249 0.000491 -0.000116 0.003026 9 H -0.005205 0.006535 0.001435 -0.000441 0.000018 -0.000170 10 H 0.003783 -0.000230 0.000220 0.000020 -0.000009 0.000506 11 H -0.037270 -0.003932 0.005480 -0.000193 -0.000137 -0.005661 12 H 0.005480 -0.000193 -0.037270 -0.003932 -0.005661 -0.000137 13 C 4.892630 0.365726 0.331143 -0.034798 0.000063 0.002309 14 H 0.365726 0.627299 -0.034798 -0.005568 0.000019 -0.000173 15 C 0.331143 -0.034798 4.892630 0.365726 0.002309 0.000063 16 H -0.034798 -0.005568 0.365726 0.627299 -0.000173 0.000019 17 H 0.000063 0.000019 0.002309 -0.000173 0.592201 -0.006758 18 H 0.002309 -0.000173 0.000063 0.000019 -0.006758 0.592201 19 O 0.246287 -0.041649 -0.036361 0.002296 -0.000027 0.000132 20 O -0.036361 0.002296 0.246287 -0.041649 0.000132 -0.000027 21 C -0.059602 0.006309 -0.059602 0.006309 -0.000082 -0.000082 22 H 0.003252 0.000260 0.003252 0.000260 -0.000003 -0.000003 23 H 0.001235 -0.000527 0.001235 -0.000527 0.000313 0.000313 19 20 21 22 23 1 C -0.000935 0.005344 0.001171 0.000368 0.001422 2 C 0.000024 -0.049861 0.000408 -0.000444 0.002649 3 C -0.049861 0.000024 0.000408 -0.000444 0.002649 4 C 0.005344 -0.000935 0.001171 0.000368 0.001422 5 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 6 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 7 H 0.000001 -0.000061 0.000002 0.000000 0.000001 8 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 9 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 10 H -0.000061 0.000001 0.000002 0.000000 0.000001 11 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 12 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 13 C 0.246287 -0.036361 -0.059602 0.003252 0.001235 14 H -0.041649 0.002296 0.006309 0.000260 -0.000527 15 C -0.036361 0.246287 -0.059602 0.003252 0.001235 16 H 0.002296 -0.041649 0.006309 0.000260 -0.000527 17 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 18 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 19 O 8.247638 -0.048662 0.264797 -0.034084 -0.049626 20 O -0.048662 8.247638 0.264797 -0.034084 -0.049626 21 C 0.264797 0.264797 4.639606 0.364983 0.358832 22 H -0.034084 -0.034084 0.364983 0.627350 -0.069857 23 H -0.049626 -0.049626 0.358832 -0.069857 0.673620 Mulliken charges: 1 1 C -0.113998 2 C -0.147983 3 C -0.147983 4 C -0.113998 5 C -0.276459 6 H 0.135870 7 H 0.146875 8 C -0.276459 9 H 0.135870 10 H 0.146875 11 H 0.131865 12 H 0.131865 13 C 0.129723 14 H 0.133402 15 C 0.129723 16 H 0.133402 17 H 0.131078 18 H 0.131078 19 O -0.508716 20 O -0.508716 21 C 0.211412 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C -0.016118 3 C -0.016118 4 C 0.017080 5 C 0.006286 8 C 0.006286 13 C 0.263126 15 C 0.263126 19 O -0.508716 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C -0.035101 2 C 0.049084 3 C 0.049084 4 C -0.035101 5 C 0.091033 6 H -0.042335 7 H -0.040329 8 C 0.091033 9 H -0.042335 10 H -0.040329 11 H -0.043183 12 H -0.043183 13 C 0.434933 14 H -0.070860 15 C 0.434933 16 H -0.070861 17 H 0.011831 18 H 0.011831 19 O -0.688287 20 O -0.688287 21 C 0.839480 22 H -0.079989 23 H -0.093061 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023270 2 C 0.005901 3 C 0.005901 4 C -0.023271 5 C 0.008369 8 C 0.008369 13 C 0.364073 15 C 0.364073 19 O -0.688287 20 O -0.688287 21 C 0.666429 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= 5.4142 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= 6.749066126553D+02 E-N=-2.515053752098D+03 KE= 4.960199754939D+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 1.470880 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 2.237077 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 1.288849 45 V 0.116760 0.925706 46 V 0.126804 1.647514 47 V 0.139419 1.036994 48 V 0.145294 1.227538 49 V 0.145501 1.326066 50 V 0.161939 1.279274 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 1.642389 58 V 0.224739 1.678881 59 V 0.228396 1.345012 60 V 0.238406 2.262719 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 2.084210 67 V 0.414580 2.306765 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527165 1.955130 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 1.864690 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488713 79 V 0.637085 2.072867 80 V 0.639006 2.727387 81 V 0.655241 2.555913 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 2.570432 92 V 0.841881 2.706107 93 V 0.854250 2.520538 94 V 0.856024 2.398338 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 2.697229 102 V 0.948393 2.792776 103 V 0.962358 2.762709 104 V 0.964052 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 2.769827 113 V 1.215934 2.252886 114 V 1.272004 2.385669 115 V 1.284793 2.421370 116 V 1.300878 2.671132 117 V 1.385276 2.960362 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 2.836011 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 3.075335 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 3.421984 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 3.704471 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626208 149 V 2.218585 3.817099 150 V 2.222344 3.630895 151 V 2.245368 3.718283 152 V 2.250939 3.954378 153 V 2.282066 3.635575 154 V 2.285167 3.656075 155 V 2.310645 3.676164 156 V 2.364172 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 4.336327 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 4.028665 10.807886 180 V 4.182259 10.211083 181 V 4.204140 10.679786 182 V 4.275298 10.184722 183 V 4.293749 10.399079 184 V 4.418465 10.691727 185 V 4.422059 10.511250 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= 4.960199754939D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.205 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 --- -5.8774 -0.0010 -0.0004 0.0004 8.7540 9.6998 Low frequencies --- 82.0108 179.8825 221.6574 Diagonal vibrational polarizability: 11.8381868 3.6653998 7.4603745 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 179.8779 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 0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 3 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 4 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 5 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 6 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 7 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 8 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 9 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 10 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 11 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 12 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 13 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 14 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 15 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 16 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 17 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 18 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 19 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 20 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 21 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 22 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 23 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 4 5 6 A A A Frequencies -- 223.0801 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 -0.02 0.00 -0.11 -0.06 -0.05 0.04 -0.03 0.00 0.07 3 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 -0.03 0.00 0.07 4 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 0.12 0.00 0.07 5 6 -0.09 0.00 0.04 -0.04 0.16 0.04 0.09 0.00 -0.13 6 1 -0.21 0.00 0.05 -0.16 0.12 0.06 0.34 0.00 -0.15 7 1 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 8 6 -0.09 0.00 0.04 0.04 0.16 -0.04 0.09 0.00 -0.13 9 1 -0.21 0.00 0.05 0.16 0.12 -0.06 0.34 0.00 -0.15 10 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 11 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 -0.04 0.00 0.08 12 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 13 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 14 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 15 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 16 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 17 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 18 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 19 8 -0.10 0.02 0.20 -0.21 0.04 0.10 -0.07 0.00 -0.01 20 8 -0.10 -0.02 0.20 0.21 0.04 -0.10 -0.07 0.00 -0.01 21 6 0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 -0.02 22 1 -0.04 0.00 -0.19 0.00 0.32 0.00 -0.08 0.00 -0.02 23 1 0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 408.3576 482.8104 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 0.13 0.05 -0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 3 6 -0.13 0.05 0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 4 6 -0.26 0.03 0.05 -0.03 0.00 0.00 0.14 0.16 0.14 5 6 0.09 0.12 0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 6 1 0.05 0.12 0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 7 1 0.15 0.06 0.06 0.18 0.02 0.08 0.10 -0.07 0.19 8 6 -0.09 0.12 -0.01 0.19 0.01 0.07 0.04 -0.08 0.04 9 1 -0.05 0.12 -0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 10 1 -0.15 0.06 -0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 11 1 -0.01 0.05 0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 12 1 0.01 0.05 -0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 13 6 -0.08 -0.07 0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 14 1 -0.15 -0.04 0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 15 6 0.08 -0.07 -0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 16 1 0.15 -0.04 -0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 17 1 0.52 0.00 -0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 18 1 -0.52 0.00 0.09 -0.49 0.00 0.03 0.29 0.03 0.22 19 8 -0.05 -0.10 -0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 20 8 0.05 -0.10 0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 21 6 0.00 -0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 22 1 0.00 0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3392 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 0.02 0.30 0.00 0.15 0.07 0.03 0.01 -0.03 0.01 3 6 0.02 -0.30 0.00 -0.15 0.07 -0.03 0.01 0.03 0.01 4 6 0.04 -0.01 0.23 0.16 -0.10 -0.07 0.13 0.00 -0.03 5 6 -0.12 0.04 -0.07 0.17 0.08 0.08 -0.07 -0.01 -0.03 6 1 0.04 -0.03 -0.05 0.12 -0.02 0.12 0.03 0.01 -0.05 7 1 -0.09 -0.09 -0.11 0.28 -0.01 0.19 -0.09 -0.06 -0.11 8 6 -0.12 -0.04 -0.07 -0.17 0.08 -0.08 -0.07 0.01 -0.03 9 1 0.04 0.03 -0.05 -0.12 -0.02 -0.12 0.03 -0.01 -0.05 10 1 -0.09 0.09 -0.11 -0.28 -0.01 -0.19 -0.09 0.06 -0.11 11 1 0.06 -0.30 -0.04 -0.13 0.06 0.16 0.01 0.03 0.01 12 1 0.06 0.30 -0.04 0.13 0.06 -0.16 0.01 -0.03 0.01 13 6 0.08 -0.05 -0.19 -0.06 0.09 -0.06 -0.04 -0.01 0.05 14 1 0.07 0.17 -0.10 0.00 0.05 -0.08 -0.02 -0.05 0.03 15 6 0.08 0.05 -0.19 0.06 0.09 0.06 -0.04 0.01 0.05 16 1 0.07 -0.17 -0.10 0.00 0.05 0.08 -0.02 0.05 0.03 17 1 -0.23 -0.22 0.10 -0.38 -0.09 0.10 -0.66 0.03 0.05 18 1 -0.23 0.22 0.10 0.38 -0.09 -0.10 -0.66 -0.03 0.05 19 8 -0.01 0.01 0.03 -0.04 -0.07 -0.03 0.00 -0.06 -0.01 20 8 -0.01 -0.01 0.03 0.04 -0.07 0.03 0.00 0.06 -0.01 21 6 0.00 0.00 0.01 0.00 -0.08 0.00 0.03 0.00 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 23 1 0.02 0.00 0.01 0.00 -0.04 0.00 0.06 0.00 0.03 13 14 15 A A A Frequencies -- 744.3297 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 -0.02 -0.05 0.02 -0.05 -0.10 0.05 -0.06 0.04 0.03 3 6 -0.02 0.05 0.02 -0.05 0.10 0.05 0.06 0.04 -0.03 4 6 0.08 0.00 0.01 -0.02 0.00 0.01 -0.05 -0.04 -0.08 5 6 -0.06 0.00 -0.02 -0.02 -0.02 0.07 -0.17 -0.05 -0.05 6 1 -0.01 0.01 -0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 7 1 -0.08 -0.02 -0.07 -0.19 -0.20 -0.32 -0.29 0.05 -0.18 8 6 -0.06 0.00 -0.02 -0.02 0.02 0.07 0.17 -0.05 0.05 9 1 -0.01 -0.01 -0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 10 1 -0.08 0.02 -0.07 -0.19 0.20 -0.32 0.29 0.05 0.18 11 1 -0.13 0.05 0.08 -0.09 0.10 0.11 -0.20 0.05 0.10 12 1 -0.13 -0.05 0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 13 6 0.08 0.14 0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 14 1 0.00 0.01 -0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 15 6 0.08 -0.14 0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 16 1 0.00 -0.01 -0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 17 1 -0.36 0.03 0.06 0.02 0.07 0.05 0.18 0.04 0.13 18 1 -0.36 -0.03 0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 19 8 0.05 0.40 0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 20 8 0.05 -0.40 0.03 0.02 0.03 0.02 0.18 -0.14 0.04 21 6 -0.15 0.00 -0.13 0.04 0.00 0.03 0.00 -0.03 0.00 22 1 -0.12 0.00 0.04 0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.40 0.00 -0.18 0.09 0.00 0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7067 859.3938 865.8209 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 -0.03 0.12 -0.02 0.06 -0.15 0.01 -0.11 0.03 0.00 3 6 -0.03 -0.12 -0.02 -0.06 -0.15 -0.01 -0.11 -0.03 0.00 4 6 0.00 -0.01 -0.10 0.02 0.04 -0.13 0.04 0.00 0.00 5 6 0.02 0.09 0.11 -0.03 0.05 -0.01 0.10 0.13 0.00 6 1 0.37 0.35 -0.02 -0.08 0.14 -0.05 -0.08 -0.06 0.09 7 1 -0.04 -0.24 -0.23 -0.09 0.12 -0.06 0.11 0.34 0.17 8 6 0.02 -0.09 0.11 0.03 0.05 0.01 0.10 -0.13 0.00 9 1 0.37 -0.35 -0.02 0.08 0.14 0.05 -0.08 0.06 0.09 10 1 -0.04 0.24 -0.23 0.09 0.12 0.06 0.11 -0.34 0.17 11 1 -0.08 -0.12 -0.11 -0.06 -0.15 0.00 -0.45 -0.03 0.01 12 1 -0.08 0.12 -0.11 0.06 -0.15 0.00 -0.45 0.03 0.01 13 6 0.00 -0.06 0.07 -0.06 0.01 0.16 -0.02 0.08 -0.03 14 1 -0.05 -0.13 0.05 -0.15 0.23 0.26 0.02 0.17 0.00 15 6 0.00 0.06 0.07 0.06 0.01 -0.16 -0.02 -0.08 -0.03 16 1 -0.05 0.13 0.05 0.15 0.23 -0.26 0.02 -0.17 0.00 17 1 -0.04 -0.02 -0.12 -0.12 0.30 0.32 -0.19 -0.03 -0.01 18 1 -0.04 0.02 -0.12 0.12 0.30 -0.32 -0.19 0.03 -0.01 19 8 0.00 0.03 -0.01 0.02 -0.01 -0.02 0.02 -0.02 0.00 20 8 0.00 -0.03 -0.01 -0.02 -0.01 0.02 0.02 0.02 0.00 21 6 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 0.02 22 1 0.00 0.00 0.02 0.00 0.03 0.00 0.02 0.00 0.00 23 1 -0.05 0.00 -0.01 0.00 -0.01 0.00 0.06 0.00 0.02 19 20 21 A A A Frequencies -- 916.2200 959.8043 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 -0.10 0.06 0.03 -0.02 -0.11 -0.13 -0.02 0.00 -0.01 3 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 0.02 0.00 0.01 4 6 -0.01 -0.02 0.01 0.01 0.04 0.15 0.11 0.00 -0.03 5 6 0.04 -0.02 0.12 0.01 0.07 0.02 0.02 0.00 0.00 6 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 -0.03 -0.02 0.01 7 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 0.06 -0.02 0.05 8 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 -0.02 0.00 0.00 9 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 0.03 -0.02 -0.01 10 1 0.09 -0.10 0.15 0.00 0.00 -0.06 -0.06 -0.02 -0.05 11 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 0.06 0.00 0.04 12 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 -0.06 0.00 -0.04 13 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 0.01 14 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 0.02 0.02 15 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 -0.01 16 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 0.02 -0.02 17 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 0.04 0.00 18 1 0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 0.04 0.00 19 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 20 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 22 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5417 999.6207 1003.2432 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1213 9.9727 3.6445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.06 -0.01 0.01 -0.02 0.06 -0.01 0.13 2 6 -0.05 -0.05 0.02 0.07 0.01 0.02 -0.09 0.08 -0.08 3 6 0.05 -0.05 -0.02 0.07 -0.01 0.02 0.09 0.08 0.08 4 6 0.02 0.02 0.06 -0.01 -0.01 -0.02 -0.06 -0.01 -0.13 5 6 0.00 0.01 0.08 -0.07 0.07 -0.02 0.04 -0.05 -0.05 6 1 0.25 -0.02 0.08 -0.07 0.16 -0.05 -0.12 -0.14 -0.01 7 1 -0.14 0.01 -0.14 0.01 -0.11 -0.01 0.22 -0.14 0.17 8 6 0.00 0.01 -0.08 -0.07 -0.07 -0.02 -0.04 -0.05 0.05 9 1 -0.25 -0.02 -0.08 -0.07 -0.16 -0.05 0.12 -0.14 0.01 10 1 0.14 0.01 0.14 0.01 0.11 -0.01 -0.22 -0.14 -0.17 11 1 0.17 -0.05 -0.12 -0.17 0.00 0.14 0.32 0.07 0.27 12 1 -0.17 -0.05 0.12 -0.17 0.00 0.14 -0.32 0.07 -0.27 13 6 -0.11 0.05 0.00 0.22 0.13 0.11 -0.02 -0.02 0.01 14 1 -0.39 0.01 0.00 0.27 0.19 0.13 -0.13 -0.05 0.01 15 6 0.11 0.05 0.00 0.22 -0.13 0.11 0.02 -0.02 -0.01 16 1 0.39 0.01 0.00 0.27 -0.19 0.13 0.13 -0.05 -0.01 17 1 0.08 -0.05 -0.11 0.07 0.04 0.00 -0.10 0.17 0.26 18 1 -0.08 -0.05 0.11 0.07 -0.04 0.00 0.10 0.17 -0.26 19 8 -0.05 0.11 -0.04 -0.05 -0.15 0.01 -0.02 0.04 -0.01 20 8 0.05 0.11 0.04 -0.05 0.15 0.01 0.02 0.04 0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 -0.20 0.00 -0.07 0.00 22 1 0.00 -0.37 0.00 -0.28 0.00 -0.25 0.00 -0.11 0.00 23 1 0.00 -0.16 0.00 -0.18 0.00 -0.19 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 1035.0225 1050.6198 1055.8811 Red. masses -- 3.8593 2.7356 2.4473 Frc consts -- 2.4359 1.7791 1.6075 IR Inten -- 0.7103 7.1448 8.9833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 2 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 3 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 4 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 5 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 6 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 7 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 8 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 9 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 10 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 11 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 12 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 13 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 14 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 15 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 16 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 17 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 18 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 19 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 20 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 23 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.6999 1114.8400 1140.4468 Red. masses -- 6.9740 1.7387 2.7903 Frc consts -- 5.0508 1.2732 2.1382 IR Inten -- 18.0122 0.1833 165.7609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.01 -0.03 -0.01 0.01 0.00 0.00 2 6 0.06 0.02 0.01 -0.03 0.01 0.11 -0.03 0.00 0.00 3 6 -0.06 0.02 -0.01 0.03 0.01 -0.11 -0.03 0.00 0.00 4 6 0.03 0.00 -0.03 -0.01 -0.03 0.01 0.01 0.00 0.00 5 6 0.01 0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 6 1 0.00 0.05 -0.01 -0.26 -0.10 -0.05 0.03 -0.02 0.02 7 1 0.04 -0.04 0.01 0.17 0.13 0.18 -0.07 0.14 -0.03 8 6 -0.01 0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 9 1 0.00 0.05 0.01 0.26 -0.10 0.05 0.03 0.02 0.02 10 1 -0.04 -0.04 -0.01 -0.17 0.13 -0.18 -0.07 -0.14 -0.03 11 1 -0.25 0.02 0.03 0.17 0.02 -0.44 0.23 0.00 -0.19 12 1 0.25 0.02 -0.03 -0.17 0.02 0.44 0.23 0.00 -0.19 13 6 0.37 -0.03 0.19 -0.02 0.03 0.05 -0.10 -0.05 -0.03 14 1 0.23 -0.23 0.11 -0.01 0.16 0.09 0.00 0.22 0.08 15 6 -0.37 -0.03 -0.19 0.02 0.03 -0.05 -0.10 0.05 -0.03 16 1 -0.23 -0.23 -0.11 0.01 0.16 -0.09 0.00 -0.22 0.08 17 1 0.02 -0.07 -0.02 -0.01 -0.18 -0.11 -0.02 0.03 0.02 18 1 -0.02 -0.07 0.02 0.01 -0.18 0.11 -0.02 -0.03 0.02 19 8 -0.18 0.08 -0.11 0.00 0.00 -0.02 0.11 -0.05 0.11 20 8 0.18 0.08 0.11 0.00 0.00 0.02 0.11 0.05 0.11 21 6 0.00 -0.22 0.00 0.00 -0.02 0.00 -0.08 0.00 -0.24 22 1 0.00 0.12 0.00 0.00 0.07 0.00 0.09 0.00 0.34 23 1 0.00 0.30 0.00 0.00 -0.05 0.00 -0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8560 1175.9775 1195.8852 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0949 1.4661 IR Inten -- 1.5714 14.4076 112.9447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.01 0.00 -0.01 0.02 0.00 2 6 0.00 0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 3 6 0.00 -0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 4 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 5 6 -0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 6 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 7 1 0.06 -0.09 0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 8 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 9 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 10 1 0.06 0.09 0.03 0.16 0.23 0.08 0.13 0.19 0.06 11 1 -0.07 -0.01 -0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 12 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 13 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 14 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 15 6 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 16 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 17 1 0.02 0.49 0.31 0.02 0.10 0.05 0.03 0.10 0.05 18 1 0.02 -0.49 0.31 0.02 -0.10 0.05 0.03 -0.10 0.05 19 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 0.09 -0.01 0.03 20 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 0.09 0.01 0.03 21 6 0.00 0.00 0.02 0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 -0.02 0.00 -0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 23 1 0.05 0.00 0.02 -0.41 0.00 -0.12 0.27 0.00 0.06 34 35 36 A A A Frequencies -- 1212.2290 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 -0.07 0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 3 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 4 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.05 -0.03 -0.01 0.00 0.00 0.00 0.06 0.01 -0.04 6 1 -0.30 0.40 -0.15 0.00 0.01 0.00 0.06 -0.30 0.08 7 1 0.10 -0.06 0.05 0.00 -0.01 0.00 -0.09 0.38 -0.01 8 6 0.05 0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 0.04 9 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 -0.06 -0.30 -0.08 10 1 0.10 0.06 0.05 0.00 -0.01 0.00 0.09 0.38 0.01 11 1 0.21 -0.04 0.30 -0.01 0.00 0.04 -0.42 0.00 0.14 12 1 0.21 0.04 0.30 0.01 0.00 -0.04 0.42 0.00 -0.14 13 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 14 1 0.02 0.02 0.01 0.01 -0.09 -0.03 -0.10 -0.17 -0.03 15 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 16 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 0.10 -0.17 0.03 17 1 -0.04 0.22 0.13 0.00 0.01 0.00 0.00 0.03 0.01 18 1 -0.04 -0.22 0.13 0.00 0.01 0.00 0.00 0.03 -0.01 19 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 0.01 20 8 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 -0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 -0.03 0.00 -0.04 0.00 0.71 0.00 0.00 -0.02 0.00 23 1 0.03 0.00 0.01 0.00 -0.68 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1271.8312 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 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 3 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 4 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 5 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 6 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 7 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 8 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 9 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 10 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 11 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 12 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 13 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 14 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 15 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 16 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 17 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 18 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 19 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 20 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 21 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2451 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 0.01 0.01 0.02 -0.03 -0.02 0.00 0.04 0.01 -0.10 3 6 -0.01 0.01 -0.02 -0.03 0.02 0.00 -0.04 0.01 0.10 4 6 0.00 0.04 -0.04 0.00 0.00 0.01 0.00 -0.03 -0.02 5 6 0.06 -0.07 0.03 -0.02 0.07 -0.01 0.04 -0.04 0.02 6 1 -0.20 0.27 -0.09 0.15 -0.16 0.07 0.01 0.00 0.00 7 1 -0.20 0.31 -0.11 0.19 -0.20 0.12 -0.20 0.33 -0.11 8 6 -0.06 -0.07 -0.03 -0.02 -0.07 -0.01 -0.04 -0.04 -0.02 9 1 0.20 0.27 0.09 0.15 0.16 0.07 -0.01 0.00 0.00 10 1 0.20 0.31 0.11 0.19 0.20 0.12 0.20 0.33 0.11 11 1 0.09 0.00 0.26 0.22 0.01 0.13 0.19 0.03 -0.42 12 1 -0.09 0.00 -0.26 0.22 -0.01 0.13 -0.19 0.03 0.42 13 6 -0.01 -0.03 -0.01 -0.04 -0.03 0.01 0.05 0.02 -0.03 14 1 0.10 0.16 0.06 0.52 0.11 0.03 -0.24 -0.09 -0.05 15 6 0.01 -0.03 0.01 -0.04 0.03 0.01 -0.05 0.02 0.03 16 1 -0.10 0.16 -0.06 0.52 -0.11 0.03 0.24 -0.09 0.05 17 1 -0.01 -0.26 -0.17 0.00 0.00 0.01 0.00 0.09 0.10 18 1 0.01 -0.26 0.17 0.00 0.00 0.01 0.00 0.09 -0.10 19 8 -0.01 0.01 -0.01 -0.01 0.02 -0.02 0.01 -0.01 0.02 20 8 0.01 0.01 0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.06 0.00 0.02 0.00 0.02 0.00 0.16 0.00 23 1 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 43 44 45 A A A Frequencies -- 1369.1239 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 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 3 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 4 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 5 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 6 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 7 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 8 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 9 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 10 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 11 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 12 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 13 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 14 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 15 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 16 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 17 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 18 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 19 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 20 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9340 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 -0.04 -0.09 0.01 0.00 0.01 0.01 0.01 0.01 3 6 0.01 -0.04 0.09 -0.01 0.00 -0.01 -0.01 0.01 -0.01 4 6 -0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 5 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 6 1 0.08 -0.19 0.07 0.01 0.02 -0.01 -0.42 -0.24 0.13 7 1 0.01 -0.07 -0.04 0.02 0.00 0.03 -0.13 -0.24 -0.41 8 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 9 1 -0.08 -0.19 -0.07 -0.01 0.02 0.01 0.42 -0.24 -0.13 10 1 -0.01 -0.07 0.04 -0.02 0.00 -0.03 0.13 -0.24 0.41 11 1 0.00 -0.04 -0.23 0.04 0.00 -0.01 0.01 0.01 0.01 12 1 0.00 -0.04 0.23 -0.04 0.00 0.01 -0.01 0.01 -0.01 13 6 -0.04 0.04 0.01 0.05 0.02 0.01 0.01 0.00 0.00 14 1 0.35 -0.18 -0.10 -0.21 -0.08 -0.01 -0.04 0.01 0.01 15 6 0.04 0.04 -0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 16 1 -0.35 -0.18 0.10 0.21 -0.08 0.01 0.04 0.01 -0.01 17 1 -0.01 -0.39 -0.18 0.00 0.02 0.01 0.00 0.03 0.01 18 1 0.01 -0.39 0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 19 8 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 0.01 0.00 0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 -0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 23 1 0.00 -0.11 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1536.8574 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.45 0.05 5 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 6 1 0.42 0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 -0.01 7 1 0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 8 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 9 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 -0.01 10 1 0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 11 1 -0.02 0.01 0.01 0.00 0.00 -0.01 -0.02 0.07 -0.28 12 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 -0.02 -0.07 -0.28 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 14 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 -0.05 0.02 0.01 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 16 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 -0.05 -0.02 0.01 17 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 18 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.16 0.00 -0.69 -0.01 0.00 -0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 -0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0877 3042.4302 3046.0034 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7824 1.1450 32.8099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 6 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 7 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 8 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 9 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 10 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 13 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 14 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 15 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 16 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9055 3061.7886 3075.8387 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0197 102.5450 88.4810 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 6 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 0.01 0.02 7 1 0.18 0.07 -0.12 0.15 0.06 -0.10 0.02 0.01 -0.01 8 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 9 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 -0.01 0.02 10 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 0.02 -0.01 -0.01 11 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 12 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 13 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 14 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 0.01 -0.05 0.12 15 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 16 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 0.01 0.05 0.12 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.08 0.00 -0.05 22 1 -0.06 0.00 0.02 0.16 0.00 -0.04 -0.89 0.00 0.25 23 1 0.00 0.00 0.05 0.01 0.00 -0.10 -0.02 0.00 0.31 58 59 60 A A A Frequencies -- 3093.4875 3098.4028 3099.9981 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4495 68.3982 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 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 6 1 -0.02 -0.08 -0.22 0.00 -0.02 -0.05 -0.01 -0.04 -0.12 7 1 0.47 0.21 -0.30 0.24 0.10 -0.15 0.03 0.01 -0.02 8 6 0.04 -0.01 -0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 9 1 0.02 -0.08 0.22 0.00 -0.02 0.05 -0.01 0.04 -0.12 10 1 -0.47 0.21 0.30 -0.24 0.10 0.15 0.03 -0.01 -0.02 11 1 0.00 -0.30 -0.01 0.01 0.63 0.02 0.01 0.68 0.02 12 1 0.00 -0.30 0.01 -0.01 0.63 -0.02 0.01 -0.68 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 17 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 18 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 61 62 63 A A A Frequencies -- 3113.2457 3185.5564 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 5 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 12 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.02 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 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.01 0.04 -0.39 0.58 0.04 -0.40 0.58 18 1 0.00 0.01 0.01 -0.04 -0.39 -0.58 0.04 0.40 0.58 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379691552.735951703.80586 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 1744.12 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 0.150357D-76 -76.822876 -176.891208 Total V=0 0.147900D+16 15.169967 34.930141 Vib (Bot) 0.372495D-90 -90.428880 -208.220190 Vib (Bot) 1 0.251039D+01 0.399741 0.920439 Vib (Bot) 2 0.111664D+01 0.047914 0.110326 Vib (Bot) 3 0.891765D+00 -0.049749 -0.114552 Vib (Bot) 4 0.885542D+00 -0.052791 -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) 0.366407D+02 1.563963 3.601159 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172347D+01 0.236405 0.544342 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 0.000001415 0.000043678 0.000021304 2 6 0.000002114 -0.000024197 -0.000058778 3 6 0.000002097 0.000024209 -0.000058802 4 6 0.000001440 -0.000043692 0.000021312 5 6 -0.000011642 -0.000031756 0.000011114 6 1 0.000003070 0.000002708 0.000004397 7 1 0.000009762 0.000003292 -0.000003647 8 6 -0.000011640 0.000031759 0.000011127 9 1 0.000003071 -0.000002710 0.000004396 10 1 0.000009759 -0.000003291 -0.000003648 11 1 0.000002364 -0.000015250 0.000005309 12 1 0.000002361 0.000015253 0.000005306 13 6 -0.000055697 -0.000082374 -0.000014488 14 1 -0.000008487 -0.000007029 0.000005064 15 6 -0.000055697 0.000082367 -0.000014463 16 1 -0.000008488 0.000007022 0.000005069 17 1 0.000001158 -0.000010980 0.000005541 18 1 0.000001158 0.000010988 0.000005546 19 8 0.000045103 -0.000011840 0.000043998 20 8 0.000045122 0.000011857 0.000043962 21 6 -0.000004507 -0.000000008 -0.000061601 22 1 0.000015843 -0.000000008 0.000024743 23 1 0.000010321 0.000000005 -0.000002760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082374 RMS 0.000026921 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067056 RMS 0.000011626 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= 65.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015481 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R5 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R6 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R9 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R10 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R11 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 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 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R16 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R17 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R18 2.93627 -0.00007 0.00000 -0.00041 -0.00041 2.93587 R19 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R20 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R21 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A4 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A5 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A7 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A8 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A9 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A10 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A11 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A12 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A13 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A14 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A15 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A16 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A17 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A18 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A19 1.91181 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 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A27 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A28 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A29 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A30 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A31 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A32 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A33 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A34 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A35 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A36 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 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 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A44 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A45 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A48 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A49 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D2 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D3 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D4 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D5 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D6 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D9 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D12 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D13 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D14 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D15 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D16 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D17 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D18 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D19 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D20 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D21 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D22 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D23 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D24 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D25 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D26 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D27 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D28 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D29 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D30 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D31 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D32 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D33 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D34 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D35 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D36 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D37 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D38 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D39 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D40 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D41 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D42 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04203 D43 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D44 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D45 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D46 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D47 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D48 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D49 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D50 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D51 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D52 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D55 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D56 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D59 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D60 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D64 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D65 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D68 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D69 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.86415 0.00001 0.00000 0.00048 0.00048 1.86462 D72 -2.30603 0.00001 0.00000 0.00040 0.00040 -2.30562 D73 -0.22452 0.00000 0.00000 0.00041 0.00041 -0.22410 D74 -1.86415 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D75 0.22452 0.00000 0.00000 -0.00041 -0.00041 0.22410 D76 2.30602 -0.00001 0.00000 -0.00040 -0.00040 2.30562 D77 0.37487 -0.00001 0.00000 -0.00070 -0.00070 0.37417 D78 2.43389 0.00001 0.00000 -0.00039 -0.00039 2.43351 D79 -1.73774 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D80 -0.37487 0.00001 0.00000 0.00070 0.00070 -0.37417 D81 -2.43389 -0.00001 0.00000 0.00039 0.00039 -2.43351 D82 1.73774 0.00000 0.00000 0.00064 0.00064 1.73839 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001317 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-6.164957D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5573 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,15) 1.5493 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,8) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5493 -DE/DX = 0.0 ! ! R11 R(4,18) 1.0866 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0974 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0941 -DE/DX = 0.0 ! ! R14 R(5,8) 1.556 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0974 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0941 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0971 -DE/DX = 0.0 ! ! R18 R(13,15) 1.5538 -DE/DX = -0.0001 ! ! R19 R(13,19) 1.425 -DE/DX = 0.0001 ! ! R20 R(15,16) 1.0971 -DE/DX = 0.0 ! ! R21 R(15,20) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,17) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,17) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,5) 108.2597 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,15) 108.8346 -DE/DX = 0.0 ! ! A7 A(5,2,12) 111.069 -DE/DX = 0.0 ! ! A8 A(5,2,15) 106.0766 -DE/DX = 0.0 ! ! A9 A(12,2,15) 109.7826 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.2596 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.8346 -DE/DX = 0.0 ! ! A13 A(8,3,11) 111.069 -DE/DX = 0.0 ! ! A14 A(8,3,13) 106.0766 -DE/DX = 0.0 ! ! A15 A(11,3,13) 109.7826 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4405 -DE/DX = 0.0 ! ! A17 A(1,4,18) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,18) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,5,6) 109.5384 -DE/DX = 0.0 ! ! A20 A(2,5,7) 109.2239 -DE/DX = 0.0 ! ! A21 A(2,5,8) 109.3728 -DE/DX = 0.0 ! ! A22 A(6,5,7) 106.8328 -DE/DX = 0.0 ! ! A23 A(6,5,8) 110.8463 -DE/DX = 0.0 ! ! A24 A(7,5,8) 110.98 -DE/DX = 0.0 ! ! A25 A(3,8,5) 109.3728 -DE/DX = 0.0 ! ! A26 A(3,8,9) 109.5384 -DE/DX = 0.0 ! ! A27 A(3,8,10) 109.2239 -DE/DX = 0.0 ! ! A28 A(5,8,9) 110.8463 -DE/DX = 0.0 ! ! A29 A(5,8,10) 110.98 -DE/DX = 0.0 ! ! A30 A(9,8,10) 106.8328 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.3555 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.5188 -DE/DX = 0.0 ! ! A33 A(3,13,19) 113.7507 -DE/DX = 0.0 ! ! A34 A(14,13,15) 111.9965 -DE/DX = 0.0 ! ! A35 A(14,13,19) 107.2743 -DE/DX = 0.0 ! ! A36 A(15,13,19) 104.9214 -DE/DX = 0.0 ! ! A37 A(2,15,13) 109.5188 -DE/DX = 0.0 ! ! A38 A(2,15,16) 109.3555 -DE/DX = 0.0 ! ! A39 A(2,15,20) 113.7507 -DE/DX = 0.0 ! ! A40 A(13,15,16) 111.9965 -DE/DX = 0.0 ! ! A41 A(13,15,20) 104.9214 -DE/DX = 0.0 ! ! A42 A(16,15,20) 107.2743 -DE/DX = 0.0 ! ! A43 A(13,19,21) 108.7574 -DE/DX = 0.0 ! ! A44 A(15,20,21) 108.7574 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0348 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8075 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8076 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0784 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -57.749 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 179.0752 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 57.1264 -DE/DX = 0.0 ! ! D4 D(17,1,2,5) 122.2998 -DE/DX = 0.0 ! ! D5 D(17,1,2,12) -0.8761 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) -122.8248 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,18) -179.9498 -DE/DX = 0.0 ! ! D9 D(17,1,4,3) 179.9498 -DE/DX = 0.0 ! ! D10 D(17,1,4,18) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 176.3722 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -66.9376 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 54.7007 -DE/DX = 0.0 ! ! D14 D(12,2,5,6) -59.5406 -DE/DX = 0.0 ! ! D15 D(12,2,5,7) 57.1495 -DE/DX = 0.0 ! ! D16 D(12,2,5,8) 178.7878 -DE/DX = 0.0 ! ! D17 D(15,2,5,6) 59.7005 -DE/DX = 0.0 ! ! D18 D(15,2,5,7) 176.3907 -DE/DX = 0.0 ! ! D19 D(15,2,5,8) -61.971 -DE/DX = 0.0 ! ! D20 D(1,2,15,13) -54.2164 -DE/DX = 0.0 ! ! D21 D(1,2,15,16) -177.2902 -DE/DX = 0.0 ! ! D22 D(1,2,15,20) 62.8136 -DE/DX = 0.0 ! ! D23 D(5,2,15,13) 62.068 -DE/DX = 0.0 ! ! D24 D(5,2,15,16) -61.0058 -DE/DX = 0.0 ! ! D25 D(5,2,15,20) 179.098 -DE/DX = 0.0 ! ! D26 D(12,2,15,13) -177.8496 -DE/DX = 0.0 ! ! D27 D(12,2,15,16) 59.0766 -DE/DX = 0.0 ! ! D28 D(12,2,15,20) -60.8196 -DE/DX = 0.0 ! ! D29 D(8,3,4,1) 57.749 -DE/DX = 0.0 ! ! D30 D(8,3,4,18) -122.2998 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) -179.0752 -DE/DX = 0.0 ! ! D32 D(11,3,4,18) 0.8761 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.1264 -DE/DX = 0.0 ! ! D34 D(13,3,4,18) 122.8248 -DE/DX = 0.0 ! ! D35 D(4,3,8,5) -54.7007 -DE/DX = 0.0 ! ! D36 D(4,3,8,9) -176.3723 -DE/DX = 0.0 ! ! D37 D(4,3,8,10) 66.9376 -DE/DX = 0.0 ! ! D38 D(11,3,8,5) -178.7878 -DE/DX = 0.0 ! ! D39 D(11,3,8,9) 59.5406 -DE/DX = 0.0 ! ! D40 D(11,3,8,10) -57.1495 -DE/DX = 0.0 ! ! D41 D(13,3,8,5) 61.971 -DE/DX = 0.0 ! ! D42 D(13,3,8,9) -59.7006 -DE/DX = 0.0 ! ! D43 D(13,3,8,10) -176.3907 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 177.2901 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) 54.2163 -DE/DX = 0.0 ! ! D46 D(4,3,13,19) -62.8136 -DE/DX = 0.0 ! ! D47 D(8,3,13,14) 61.0057 -DE/DX = 0.0 ! ! D48 D(8,3,13,15) -62.0681 -DE/DX = 0.0 ! ! D49 D(8,3,13,19) -179.098 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.0767 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 177.8495 -DE/DX = 0.0 ! ! D52 D(11,3,13,19) 60.8196 -DE/DX = 0.0 ! ! D53 D(2,5,8,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,5,8,9) 120.8797 -DE/DX = 0.0 ! ! D55 D(2,5,8,10) -120.573 -DE/DX = 0.0 ! ! D56 D(6,5,8,3) -120.8796 -DE/DX = 0.0 ! ! D57 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D58 D(6,5,8,10) 118.5473 -DE/DX = 0.0 ! ! D59 D(7,5,8,3) 120.5731 -DE/DX = 0.0 ! ! D60 D(7,5,8,9) -118.5473 -DE/DX = 0.0 ! ! D61 D(7,5,8,10) 0.0 -DE/DX = 0.0 ! ! D62 D(3,13,15,2) 0.0 -DE/DX = 0.0 ! ! D63 D(3,13,15,16) 121.4961 -DE/DX = 0.0 ! ! D64 D(3,13,15,20) -122.4586 -DE/DX = 0.0 ! ! D65 D(14,13,15,2) -121.496 -DE/DX = 0.0 ! ! D66 D(14,13,15,16) 0.0001 -DE/DX = 0.0 ! ! D67 D(14,13,15,20) 116.0453 -DE/DX = 0.0 ! ! D68 D(19,13,15,2) 122.4587 -DE/DX = 0.0 ! ! D69 D(19,13,15,16) -116.0452 -DE/DX = 0.0 ! ! D70 D(19,13,15,20) 0.0001 -DE/DX = 0.0 ! ! D71 D(3,13,19,21) 106.8077 -DE/DX = 0.0 ! ! D72 D(14,13,19,21) -132.1256 -DE/DX = 0.0 ! ! D73 D(15,13,19,21) -12.8639 -DE/DX = 0.0 ! ! D74 D(2,15,20,21) -106.8078 -DE/DX = 0.0 ! ! D75 D(13,15,20,21) 12.8638 -DE/DX = 0.0 ! ! D76 D(16,15,20,21) 132.1255 -DE/DX = 0.0 ! ! D77 D(13,19,21,20) 21.4785 -DE/DX = 0.0 ! ! D78 D(13,19,21,22) 139.4518 -DE/DX = 0.0 ! ! D79 D(13,19,21,23) -99.5653 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) -21.4784 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) -139.4517 -DE/DX = 0.0 ! ! 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TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 44 minutes 7.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 11:41:17 2018.