Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2240. 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 07-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Endo\Diels_TS_En do_631G_withMO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.103 -1.36647 0.28636 C 2.08292 -0.77835 -0.70761 C 2.08258 0.7793 -0.7071 C 1.10269 1.36632 0.28756 C 0.81353 0.70507 1.46706 C 0.81368 -0.70635 1.46644 H 0.9644 -2.44543 0.23735 H 3.08799 -1.13925 -0.44919 H 3.08759 1.1405 -0.4489 H 0.96377 2.44528 0.23946 H 0.37022 1.2443 2.3004 H 0.37047 -1.24639 2.2993 C -0.75576 -0.69146 -0.89012 C -0.7558 0.69194 -0.88972 H -0.45062 -1.34572 -1.69527 H -0.45059 1.34668 -1.69446 H 1.88329 -1.17101 -1.71373 H 1.88235 1.17251 -1.71289 C -2.58746 -0.00014 0.20754 O -1.79698 -1.14406 -0.08327 O -1.79737 1.14405 -0.08296 H -3.49467 -0.00021 -0.4225 H -2.85566 -0.00036 1.26771 Add virtual bond connecting atoms C13 and C1 Dist= 4.35D+00. Add virtual bond connecting atoms C14 and C4 Dist= 4.35D+00. Add virtual bond connecting atoms H15 and H17 Dist= 4.42D+00. Add virtual bond connecting atoms H16 and H18 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 estimate D2E/DX2 ! ! R2 R(1,6) 1.3828 estimate D2E/DX2 ! ! R3 R(1,7) 1.0889 estimate D2E/DX2 ! ! R4 R(1,13) 2.301 estimate D2E/DX2 ! ! R5 R(2,3) 1.5577 estimate D2E/DX2 ! ! R6 R(2,8) 1.0987 estimate D2E/DX2 ! ! R7 R(2,17) 1.0983 estimate D2E/DX2 ! ! R8 R(3,4) 1.5146 estimate D2E/DX2 ! ! R9 R(3,9) 1.0987 estimate D2E/DX2 ! ! R10 R(3,18) 1.0983 estimate D2E/DX2 ! ! R11 R(4,5) 1.3828 estimate D2E/DX2 ! ! R12 R(4,10) 1.0889 estimate D2E/DX2 ! ! R13 R(4,14) 2.301 estimate D2E/DX2 ! ! R14 R(5,6) 1.4114 estimate D2E/DX2 ! ! R15 R(5,11) 1.0871 estimate D2E/DX2 ! ! R16 R(6,12) 1.0871 estimate D2E/DX2 ! ! R17 R(13,14) 1.3834 estimate D2E/DX2 ! ! R18 R(13,15) 1.0814 estimate D2E/DX2 ! ! R19 R(13,20) 1.3928 estimate D2E/DX2 ! ! R20 R(14,16) 1.0814 estimate D2E/DX2 ! ! R21 R(14,21) 1.3929 estimate D2E/DX2 ! ! R22 R(15,17) 2.3405 estimate D2E/DX2 ! ! R23 R(16,18) 2.3395 estimate D2E/DX2 ! ! R24 R(19,20) 1.4206 estimate D2E/DX2 ! ! R25 R(19,21) 1.4205 estimate D2E/DX2 ! ! R26 R(19,22) 1.1045 estimate D2E/DX2 ! ! R27 R(19,23) 1.0936 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6676 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.9474 estimate D2E/DX2 ! ! A3 A(2,1,13) 94.1968 estimate D2E/DX2 ! ! A4 A(6,1,7) 118.9993 estimate D2E/DX2 ! ! A5 A(6,1,13) 97.3124 estimate D2E/DX2 ! ! A6 A(7,1,13) 99.4876 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.826 estimate D2E/DX2 ! ! A8 A(1,2,8) 108.0551 estimate D2E/DX2 ! ! A9 A(1,2,17) 110.1669 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.1835 estimate D2E/DX2 ! ! A11 A(3,2,17) 110.9629 estimate D2E/DX2 ! ! A12 A(8,2,17) 105.3246 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.8252 estimate D2E/DX2 ! ! A14 A(2,3,9) 109.1849 estimate D2E/DX2 ! ! A15 A(2,3,18) 110.9621 estimate D2E/DX2 ! ! A16 A(4,3,9) 108.0611 estimate D2E/DX2 ! ! A17 A(4,3,18) 110.1624 estimate D2E/DX2 ! ! A18 A(9,3,18) 105.3234 estimate D2E/DX2 ! ! A19 A(3,4,5) 120.6714 estimate D2E/DX2 ! ! A20 A(3,4,10) 115.9472 estimate D2E/DX2 ! ! A21 A(3,4,14) 94.1832 estimate D2E/DX2 ! ! A22 A(5,4,10) 119.0009 estimate D2E/DX2 ! ! A23 A(5,4,14) 97.3175 estimate D2E/DX2 ! ! A24 A(10,4,14) 99.4831 estimate D2E/DX2 ! ! A25 A(4,5,6) 118.5421 estimate D2E/DX2 ! ! A26 A(4,5,11) 120.1302 estimate D2E/DX2 ! ! A27 A(6,5,11) 119.7629 estimate D2E/DX2 ! ! A28 A(1,6,5) 118.5411 estimate D2E/DX2 ! ! A29 A(1,6,12) 120.1316 estimate D2E/DX2 ! ! A30 A(5,6,12) 119.7623 estimate D2E/DX2 ! ! A31 A(1,13,14) 107.0513 estimate D2E/DX2 ! ! A32 A(1,13,15) 88.5826 estimate D2E/DX2 ! ! A33 A(1,13,20) 102.2612 estimate D2E/DX2 ! ! A34 A(14,13,15) 127.2456 estimate D2E/DX2 ! ! A35 A(14,13,20) 108.9506 estimate D2E/DX2 ! ! A36 A(15,13,20) 116.4647 estimate D2E/DX2 ! ! A37 A(4,14,13) 107.0496 estimate D2E/DX2 ! ! A38 A(4,14,16) 88.587 estimate D2E/DX2 ! ! A39 A(4,14,21) 102.2687 estimate D2E/DX2 ! ! A40 A(13,14,16) 127.2449 estimate D2E/DX2 ! ! A41 A(13,14,21) 108.9518 estimate D2E/DX2 ! ! A42 A(16,14,21) 116.4586 estimate D2E/DX2 ! ! A43 A(13,15,17) 104.0092 estimate D2E/DX2 ! ! A44 A(14,16,18) 104.0183 estimate D2E/DX2 ! ! A45 A(2,17,15) 101.5782 estimate D2E/DX2 ! ! A46 A(3,18,16) 101.6089 estimate D2E/DX2 ! ! A47 A(20,19,21) 107.2927 estimate D2E/DX2 ! ! A48 A(20,19,22) 109.8911 estimate D2E/DX2 ! ! A49 A(20,19,23) 109.559 estimate D2E/DX2 ! ! A50 A(21,19,22) 109.8916 estimate D2E/DX2 ! ! A51 A(21,19,23) 109.5621 estimate D2E/DX2 ! ! A52 A(22,19,23) 110.5824 estimate D2E/DX2 ! ! A53 A(13,20,19) 105.8375 estimate D2E/DX2 ! ! A54 A(14,21,19) 105.8383 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -31.5517 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 89.2576 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -156.1692 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 172.1914 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -66.9993 estimate D2E/DX2 ! ! D6 D(7,1,2,17) 47.5739 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 69.5111 estimate D2E/DX2 ! ! D8 D(13,1,2,8) -169.6796 estimate D2E/DX2 ! ! D9 D(13,1,2,17) -55.1065 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 33.2885 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -161.006 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -171.1646 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -5.4591 estimate D2E/DX2 ! ! D14 D(13,1,6,5) -66.0271 estimate D2E/DX2 ! ! D15 D(13,1,6,12) 99.6784 estimate D2E/DX2 ! ! D16 D(2,1,13,14) -64.5628 estimate D2E/DX2 ! ! D17 D(2,1,13,15) 64.1682 estimate D2E/DX2 ! ! D18 D(2,1,13,20) -179.0361 estimate D2E/DX2 ! ! D19 D(6,1,13,14) 57.1079 estimate D2E/DX2 ! ! D20 D(6,1,13,15) -174.1611 estimate D2E/DX2 ! ! D21 D(6,1,13,20) -57.3654 estimate D2E/DX2 ! ! D22 D(7,1,13,14) 178.239 estimate D2E/DX2 ! ! D23 D(7,1,13,15) -53.03 estimate D2E/DX2 ! ! D24 D(7,1,13,20) 63.7657 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.0173 estimate D2E/DX2 ! ! D26 D(1,2,3,9) 120.189 estimate D2E/DX2 ! ! D27 D(1,2,3,18) -124.157 estimate D2E/DX2 ! ! D28 D(8,2,3,4) -120.1463 estimate D2E/DX2 ! ! D29 D(8,2,3,9) 0.0255 estimate D2E/DX2 ! ! D30 D(8,2,3,18) 115.6795 estimate D2E/DX2 ! ! D31 D(17,2,3,4) 124.1986 estimate D2E/DX2 ! ! D32 D(17,2,3,9) -115.6296 estimate D2E/DX2 ! ! D33 D(17,2,3,18) 0.0244 estimate D2E/DX2 ! ! D34 D(1,2,17,15) 35.5168 estimate D2E/DX2 ! ! D35 D(3,2,17,15) -90.1642 estimate D2E/DX2 ! ! D36 D(8,2,17,15) 151.8116 estimate D2E/DX2 ! ! D37 D(2,3,4,5) 31.5239 estimate D2E/DX2 ! ! D38 D(2,3,4,10) -172.2055 estimate D2E/DX2 ! ! D39 D(2,3,4,14) -69.5373 estimate D2E/DX2 ! ! D40 D(9,3,4,5) -89.291 estimate D2E/DX2 ! ! D41 D(9,3,4,10) 66.9796 estimate D2E/DX2 ! ! D42 D(9,3,4,14) 169.6479 estimate D2E/DX2 ! ! D43 D(18,3,4,5) 156.1364 estimate D2E/DX2 ! ! D44 D(18,3,4,10) -47.593 estimate D2E/DX2 ! ! D45 D(18,3,4,14) 55.0752 estimate D2E/DX2 ! ! D46 D(2,3,18,16) 90.1677 estimate D2E/DX2 ! ! D47 D(4,3,18,16) -35.5085 estimate D2E/DX2 ! ! D48 D(9,3,18,16) -151.8075 estimate D2E/DX2 ! ! D49 D(3,4,5,6) -33.2803 estimate D2E/DX2 ! ! D50 D(3,4,5,11) 161.0139 estimate D2E/DX2 ! ! D51 D(10,4,5,6) 171.1591 estimate D2E/DX2 ! ! D52 D(10,4,5,11) 5.4532 estimate D2E/DX2 ! ! D53 D(14,4,5,6) 66.0234 estimate D2E/DX2 ! ! D54 D(14,4,5,11) -99.6825 estimate D2E/DX2 ! ! D55 D(3,4,14,13) 64.5887 estimate D2E/DX2 ! ! D56 D(3,4,14,16) -64.1429 estimate D2E/DX2 ! ! D57 D(3,4,14,21) 179.066 estimate D2E/DX2 ! ! D58 D(5,4,14,13) -57.0842 estimate D2E/DX2 ! ! D59 D(5,4,14,16) 174.1843 estimate D2E/DX2 ! ! D60 D(5,4,14,21) 57.3932 estimate D2E/DX2 ! ! D61 D(10,4,14,13) -178.2172 estimate D2E/DX2 ! ! D62 D(10,4,14,16) 53.0513 estimate D2E/DX2 ! ! D63 D(10,4,14,21) -63.7399 estimate D2E/DX2 ! ! D64 D(4,5,6,1) 0.0007 estimate D2E/DX2 ! ! D65 D(4,5,6,12) -165.7589 estimate D2E/DX2 ! ! D66 D(11,5,6,1) 165.7604 estimate D2E/DX2 ! ! D67 D(11,5,6,12) 0.0008 estimate D2E/DX2 ! ! D68 D(1,13,14,4) -0.0122 estimate D2E/DX2 ! ! D69 D(1,13,14,16) 101.5691 estimate D2E/DX2 ! ! D70 D(1,13,14,21) -109.9081 estimate D2E/DX2 ! ! D71 D(15,13,14,4) -101.5894 estimate D2E/DX2 ! ! D72 D(15,13,14,16) -0.0081 estimate D2E/DX2 ! ! D73 D(15,13,14,21) 148.5147 estimate D2E/DX2 ! ! D74 D(20,13,14,4) 109.8753 estimate D2E/DX2 ! ! D75 D(20,13,14,16) -148.5433 estimate D2E/DX2 ! ! D76 D(20,13,14,21) -0.0206 estimate D2E/DX2 ! ! D77 D(1,13,15,17) -37.1026 estimate D2E/DX2 ! ! D78 D(14,13,15,17) 73.3635 estimate D2E/DX2 ! ! D79 D(20,13,15,17) -140.1045 estimate D2E/DX2 ! ! D80 D(1,13,20,19) 123.8098 estimate D2E/DX2 ! ! D81 D(14,13,20,19) 10.7377 estimate D2E/DX2 ! ! D82 D(15,13,20,19) -141.6067 estimate D2E/DX2 ! ! D83 D(4,14,16,18) 37.1007 estimate D2E/DX2 ! ! D84 D(13,14,16,18) -73.3666 estimate D2E/DX2 ! ! D85 D(21,14,16,18) 140.1127 estimate D2E/DX2 ! ! D86 D(4,14,21,19) -123.7798 estimate D2E/DX2 ! ! D87 D(13,14,21,19) -10.7056 estimate D2E/DX2 ! ! D88 D(16,14,21,19) 141.6294 estimate D2E/DX2 ! ! D89 D(13,15,17,2) 19.5641 estimate D2E/DX2 ! ! D90 D(14,16,18,3) -19.5624 estimate D2E/DX2 ! ! D91 D(21,19,20,13) -17.2738 estimate D2E/DX2 ! ! D92 D(22,19,20,13) 102.172 estimate D2E/DX2 ! ! D93 D(23,19,20,13) -136.1397 estimate D2E/DX2 ! ! D94 D(20,19,21,14) 17.2613 estimate D2E/DX2 ! ! D95 D(22,19,21,14) -102.1842 estimate D2E/DX2 ! ! D96 D(23,19,21,14) 136.1252 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 1.103002 -1.366470 0.286365 2 6 0 2.082919 -0.778353 -0.707612 3 6 0 2.082576 0.779303 -0.707103 4 6 0 1.102689 1.366323 0.287563 5 6 0 0.813526 0.705074 1.467063 6 6 0 0.813680 -0.706351 1.466441 7 1 0 0.964401 -2.445429 0.237354 8 1 0 3.087990 -1.139251 -0.449194 9 1 0 3.087594 1.140501 -0.448899 10 1 0 0.963771 2.445282 0.239465 11 1 0 0.370215 1.244296 2.300401 12 1 0 0.370474 -1.246394 2.299302 13 6 0 -0.755759 -0.691464 -0.890118 14 6 0 -0.755803 0.691943 -0.889718 15 1 0 -0.450625 -1.345724 -1.695273 16 1 0 -0.450593 1.346677 -1.694461 17 1 0 1.883293 -1.171007 -1.713733 18 1 0 1.882348 1.172513 -1.712890 19 6 0 -2.587459 -0.000144 0.207540 20 8 0 -1.796978 -1.144056 -0.083266 21 8 0 -1.797367 1.144048 -0.082960 22 1 0 -3.494670 -0.000210 -0.422497 23 1 0 -2.855659 -0.000357 1.267714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514631 0.000000 3 C 2.559470 1.557656 0.000000 4 C 2.732794 2.559464 1.514639 0.000000 5 C 2.401903 2.922520 2.518531 1.382782 0.000000 6 C 1.382768 2.518464 2.922595 2.401928 1.411424 7 H 1.088928 2.218824 3.541357 3.814590 3.385353 8 H 2.129050 1.098725 2.181336 3.280569 3.499538 9 H 3.280872 2.181354 1.098724 2.129135 3.005310 10 H 3.814582 3.541365 2.218828 1.088928 2.134923 11 H 3.377783 4.009065 3.491916 2.145443 1.087077 12 H 2.145444 3.491856 4.009141 3.377799 2.167289 13 C 2.301029 2.845866 3.201999 3.012516 3.157416 14 C 3.012539 3.202073 2.845588 2.301037 2.831498 15 H 2.518149 2.777810 3.450989 3.701300 3.975451 16 H 3.701148 3.450841 2.777361 2.518232 3.464807 17 H 2.155794 1.098320 2.203798 3.324541 3.844677 18 H 3.324279 2.203790 1.098322 2.155746 3.387179 19 C 3.936059 4.822399 4.822171 3.935839 3.694648 20 O 2.931890 3.946789 4.374862 3.853257 3.554930 21 O 3.853731 4.375206 3.946713 2.932068 3.067903 22 H 4.848478 5.638820 5.638645 4.848434 4.756933 23 H 4.301199 5.375569 5.375308 4.300818 3.741696 6 7 8 9 10 6 C 0.000000 7 H 2.134892 0.000000 8 H 3.004921 2.585939 0.000000 9 H 3.500010 4.223480 2.279752 0.000000 10 H 3.385379 4.890711 4.223202 2.585908 0.000000 11 H 2.167296 4.268874 4.541791 3.866984 2.458076 12 H 1.087076 2.458061 3.866601 4.542314 4.268888 13 C 2.831383 2.703060 3.894784 4.280436 3.751256 14 C 3.157529 3.751333 4.280430 3.894512 2.702996 15 H 3.464636 2.635658 3.757279 4.500417 4.485025 16 H 3.975502 4.484884 4.500233 3.756687 2.635797 17 H 3.387254 2.505045 1.746815 2.897104 4.211656 18 H 3.844519 4.211363 2.897370 1.746801 2.505077 19 C 3.694767 4.312309 5.825769 5.825650 4.311886 20 O 3.067363 3.069460 4.898657 5.404806 4.539740 21 O 3.555585 4.540298 5.405025 4.898649 3.069373 22 H 4.756953 5.128139 6.680535 6.680428 5.127995 23 H 3.741920 4.651116 6.290614 6.290514 4.650429 11 12 13 14 15 11 H 0.000000 12 H 2.490690 0.000000 13 C 3.897999 3.427644 0.000000 14 C 3.427809 3.898141 1.383408 0.000000 15 H 4.831914 4.079301 1.081405 2.212270 0.000000 16 H 4.079600 4.832009 2.212265 1.081407 2.692401 17 H 4.923044 4.289377 2.805869 3.333828 2.340521 18 H 4.289313 4.922860 3.333313 2.805066 3.432869 19 C 3.830996 3.831185 2.244526 2.244532 3.161857 20 O 4.010339 3.222569 1.392833 2.259492 2.109953 21 O 3.223178 4.011100 2.259548 1.392879 3.257642 22 H 4.888795 4.888815 2.863238 2.863349 3.563225 23 H 3.608582 3.608977 3.089247 3.089206 4.046417 16 17 18 19 20 16 H 0.000000 17 H 3.433093 0.000000 18 H 2.339505 2.343520 0.000000 19 C 3.161919 5.004980 5.004233 0.000000 20 O 3.257676 4.025362 4.643232 1.420550 0.000000 21 O 2.109927 4.643937 4.024647 1.420497 2.288104 22 H 3.563482 5.653365 5.652673 1.104527 2.074998 23 H 4.046397 5.719887 5.719120 1.093573 2.062523 21 22 23 21 O 0.000000 22 H 2.074958 0.000000 23 H 2.062515 1.806973 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 1.103002 -1.366470 0.286365 2 6 0 2.082919 -0.778353 -0.707612 3 6 0 2.082576 0.779303 -0.707103 4 6 0 1.102689 1.366323 0.287563 5 6 0 0.813526 0.705074 1.467063 6 6 0 0.813680 -0.706351 1.466441 7 1 0 0.964401 -2.445429 0.237354 8 1 0 3.087990 -1.139251 -0.449194 9 1 0 3.087594 1.140501 -0.448899 10 1 0 0.963771 2.445282 0.239465 11 1 0 0.370215 1.244296 2.300401 12 1 0 0.370474 -1.246394 2.299302 13 6 0 -0.755759 -0.691464 -0.890118 14 6 0 -0.755803 0.691943 -0.889718 15 1 0 -0.450625 -1.345724 -1.695273 16 1 0 -0.450593 1.346677 -1.694461 17 1 0 1.883293 -1.171007 -1.713733 18 1 0 1.882348 1.172513 -1.712890 19 6 0 -2.587459 -0.000144 0.207540 20 8 0 -1.796978 -1.144056 -0.083266 21 8 0 -1.797367 1.144048 -0.082960 22 1 0 -3.494670 -0.000210 -0.422497 23 1 0 -2.855659 -0.000357 1.267714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534184 0.9990675 0.9274415 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.084371536027 -2.582254522869 0.541150516975 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 2.084371536027 -2.582254522869 0.541150516975 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 2.084371536027 -2.582254522869 0.541150516975 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.084371536027 -2.582254522869 0.541150516975 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.936145560801 -1.470874305611 -1.337192359220 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.936145560801 -1.470874305611 -1.337192359220 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.936145560801 -1.470874305611 -1.337192359220 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.936145560801 -1.470874305611 -1.337192359220 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.935497683938 1.472669094813 -1.336231263406 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 3.935497683938 1.472669094813 -1.336231263406 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 3.935497683938 1.472669094813 -1.336231263406 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.935497683938 1.472669094813 -1.336231263406 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.083781142251 2.581976561991 0.543415108081 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 2.083781142251 2.581976561991 0.543415108081 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 2.083781142251 2.581976561991 0.543415108081 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.083781142251 2.581976561991 0.543415108081 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.537340470588 1.332395855233 2.772347044025 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.537340470588 1.332395855233 2.772347044025 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.537340470588 1.332395855233 2.772347044025 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.537340470588 1.332395855233 2.772347044025 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.537631774731 -1.334809340094 2.771172617028 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.537631774731 -1.334809340094 2.771172617028 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.537631774731 -1.334809340094 2.771172617028 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.537631774731 -1.334809340094 2.771172617028 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.822453474189 -4.621190370132 0.448533300654 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.822453474189 -4.621190370132 0.448533300654 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.835456234186 -2.152872383124 -0.848853375974 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.835456234186 -2.152872383124 -0.848853375974 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.834706197264 2.155234321006 -0.848295698895 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 5.834706197264 2.155234321006 -0.848295698895 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.821264127342 4.620913240171 0.452522701494 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 1.821264127342 4.620913240171 0.452522701494 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.699605788553 2.351378118209 4.347128414940 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.699605788553 2.351378118209 4.347128414940 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.700094987004 -2.355344052680 4.345050642159 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 0.700094987004 -2.355344052680 4.345050642159 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.428178401028 -1.306678445423 -1.682078395575 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 -1.428178401028 -1.306678445423 -1.682078395575 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 -1.428178401028 -1.306678445423 -1.682078395575 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.428178401028 -1.306678445423 -1.682078395575 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -1.428260323459 1.307583672339 -1.681324262567 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 C14 Shell 42 SP 3 bf 119 - 122 -1.428260323459 1.307583672339 -1.681324262567 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 C14 Shell 43 SP 1 bf 123 - 126 -1.428260323459 1.307583672339 -1.681324262567 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -1.428260323459 1.307583672339 -1.681324262567 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -0.851557779904 -2.543049757438 -3.203601010174 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -0.851557779904 -2.543049757438 -3.203601010174 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -0.851496879487 2.544850866956 -3.202067535212 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 -0.851496879487 2.544850866956 -3.202067535212 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 3.558907753998 -2.212882094004 -3.238485959299 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 3.558907753998 -2.212882094004 -3.238485959299 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 3.557122260409 2.215727702407 -3.236892636711 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 3.557122260409 2.215727702407 -3.236892636711 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -4.889588134871 -0.000271656140 0.392193667133 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 C19 Shell 54 SP 3 bf 142 - 145 -4.889588134871 -0.000271656140 0.392193667133 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 C19 Shell 55 SP 1 bf 146 - 149 -4.889588134871 -0.000271656140 0.392193667133 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -4.889588134871 -0.000271656140 0.392193667133 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.395796663139 -2.161952224735 -0.157350465304 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 -3.395796663139 -2.161952224735 -0.157350465304 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 -3.395796663139 -2.161952224735 -0.157350465304 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.395796663139 -2.161952224735 -0.157350465304 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 -3.396530977556 2.161937755516 -0.156772435875 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 62 SP 3 bf 172 - 175 -3.396530977556 2.161937755516 -0.156772435875 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 63 SP 1 bf 176 - 179 -3.396530977556 2.161937755516 -0.156772435875 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 -3.396530977556 2.161937755516 -0.156772435875 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.603969716831 -0.000397362561 -0.798404377856 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 -6.603969716831 -0.000397362561 -0.798404377856 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.396413175039 -0.000673960480 2.395632709462 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 -5.396413175039 -0.000673960480 2.395632709462 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 649.1469497129 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586527 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0093 ********************************************************************** 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 -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40848 -0.39751 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24790 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43553 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85911 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89725 0.90401 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05345 1.07611 1.12043 1.12967 1.14033 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20297 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31433 1.32932 1.39991 1.41504 1.44141 Alpha virt. eigenvalues -- 1.46301 1.48672 1.53313 1.56386 1.58411 Alpha virt. eigenvalues -- 1.62901 1.64402 1.67987 1.73241 1.74686 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85801 1.87089 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02325 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09881 2.11357 2.18124 2.18373 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27822 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41460 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48234 2.51089 2.55042 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67412 2.69190 2.70150 2.75475 Alpha virt. eigenvalues -- 2.76760 2.80345 2.88867 2.89675 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01189 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22313 4.28836 4.36077 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50901 4.60326 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 -0.00001 0.00003 -0.00009 -0.00025 2 2S 0.00009 -0.00010 0.00008 -0.00040 -0.00093 3 2PX 0.00002 -0.00004 -0.00004 0.00006 0.00005 4 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 5 2PZ -0.00002 0.00003 0.00002 -0.00002 -0.00005 6 3S -0.00080 0.00066 -0.00054 0.00142 0.00418 7 3PX -0.00002 0.00015 0.00018 -0.00077 -0.00117 8 3PY -0.00034 0.00025 -0.00037 0.00027 0.00133 9 3PZ 0.00011 -0.00030 -0.00029 -0.00005 0.00027 10 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 11 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 13 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 14 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 15 4YZ 0.00001 -0.00002 -0.00002 0.00000 -0.00001 16 2 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 17 2S -0.00010 0.00008 -0.00005 -0.00009 -0.00007 18 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 19 2PY 0.00000 0.00002 -0.00004 -0.00003 0.00001 20 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 21 3S 0.00077 -0.00058 0.00003 0.00021 -0.00052 22 3PX -0.00040 0.00025 -0.00022 -0.00031 -0.00031 23 3PY 0.00016 0.00005 0.00017 -0.00004 -0.00019 24 3PZ 0.00011 -0.00013 0.00006 -0.00028 -0.00052 25 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 26 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 27 4ZZ -0.00001 0.00001 -0.00002 -0.00003 -0.00003 28 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 29 4XZ -0.00002 0.00002 -0.00002 0.00002 0.00001 30 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 31 3 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 32 2S 0.00012 0.00006 -0.00005 -0.00009 0.00007 33 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 34 2PY 0.00000 -0.00002 0.00004 0.00003 0.00001 35 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 36 3S -0.00088 -0.00038 0.00003 0.00021 0.00052 37 3PX 0.00045 0.00014 -0.00022 -0.00031 0.00031 38 3PY 0.00014 -0.00009 -0.00017 0.00004 -0.00019 39 3PZ -0.00014 -0.00010 0.00006 -0.00029 0.00052 40 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 41 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 42 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 43 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 44 4XZ 0.00002 0.00002 -0.00002 0.00002 -0.00001 45 4YZ 0.00000 0.00000 -0.00002 0.00002 -0.00005 46 4 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 47 2S -0.00011 -0.00008 0.00008 -0.00040 0.00093 48 2PX -0.00003 -0.00004 -0.00004 0.00006 -0.00005 49 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 50 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 51 3S 0.00094 0.00045 -0.00054 0.00143 -0.00417 52 3PX 0.00006 0.00014 0.00018 -0.00078 0.00116 53 3PY -0.00039 -0.00016 0.00038 -0.00028 0.00133 54 3PZ -0.00018 -0.00026 -0.00029 -0.00005 -0.00027 55 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 56 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 57 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 58 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 59 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 60 4YZ 0.00001 0.00002 0.00002 0.00000 -0.00001 61 5 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 62 2S 0.00008 0.00000 -0.00003 -0.00021 0.00032 63 2PX -0.00006 -0.00004 0.00004 0.00009 -0.00005 64 2PY 0.00001 0.00001 0.00001 0.00005 0.00003 65 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 66 3S -0.00097 0.00002 0.00056 0.00021 -0.00042 67 3PX 0.00010 0.00001 -0.00004 -0.00015 0.00041 68 3PY 0.00029 -0.00001 0.00012 -0.00018 0.00110 69 3PZ 0.00033 0.00005 -0.00013 -0.00010 -0.00054 70 4XX 0.00008 0.00003 -0.00003 -0.00015 0.00015 71 4YY 0.00005 0.00003 -0.00001 -0.00013 0.00013 72 4ZZ 0.00003 0.00002 0.00000 -0.00014 0.00013 73 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 74 4XZ 0.00001 0.00001 -0.00002 0.00003 -0.00002 75 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 76 6 C 1S -0.00002 0.00001 -0.00001 -0.00016 -0.00014 77 2S -0.00008 0.00002 -0.00003 -0.00021 -0.00032 78 2PX 0.00005 -0.00005 0.00004 0.00009 0.00005 79 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 80 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 81 3S 0.00095 -0.00021 0.00056 0.00021 0.00042 82 3PX -0.00009 0.00004 -0.00004 -0.00015 -0.00041 83 3PY 0.00028 -0.00006 -0.00012 0.00018 0.00110 84 3PZ -0.00031 0.00013 -0.00013 -0.00010 0.00054 85 4XX -0.00007 0.00005 -0.00003 -0.00015 -0.00015 86 4YY -0.00004 0.00004 -0.00001 -0.00013 -0.00013 87 4ZZ -0.00003 0.00002 0.00000 -0.00014 -0.00013 88 4XY -0.00002 -0.00001 0.00001 -0.00004 -0.00008 89 4XZ -0.00001 0.00001 -0.00002 0.00003 0.00002 90 4YZ -0.00001 0.00000 0.00000 0.00004 -0.00001 91 7 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 92 2S -0.00005 0.00004 -0.00012 -0.00010 -0.00006 93 8 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 94 2S 0.00009 -0.00003 0.00011 0.00031 0.00036 95 9 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 96 2S -0.00010 -0.00001 0.00011 0.00031 -0.00036 97 10 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 98 2S 0.00006 0.00003 -0.00012 -0.00011 0.00006 99 11 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 100 2S -0.00006 -0.00001 -0.00005 -0.00014 0.00013 101 12 H 1S -0.00004 0.00002 -0.00003 0.00005 -0.00002 102 2S 0.00005 -0.00003 -0.00005 -0.00014 -0.00013 103 13 C 1S -0.00001 0.00000 -0.00012 0.70053 0.70387 104 2S -0.00013 0.00027 -0.00037 0.03452 0.03569 105 2PX 0.00020 -0.00017 -0.00006 -0.00042 -0.00032 106 2PY 0.00007 -0.00013 -0.00013 -0.00028 0.00006 107 2PZ -0.00016 0.00016 0.00003 0.00052 0.00061 108 3S 0.00146 -0.00150 0.00100 -0.00723 -0.01892 109 3PX -0.00101 0.00050 -0.00084 -0.00005 -0.00002 110 3PY -0.00040 0.00054 0.00051 0.00056 -0.00447 111 3PZ 0.00092 -0.00048 0.00071 -0.00059 -0.00249 112 4XX -0.00008 0.00006 0.00012 -0.00637 -0.00612 113 4YY -0.00014 0.00001 -0.00003 -0.00641 -0.00591 114 4ZZ -0.00006 0.00001 -0.00006 -0.00633 -0.00609 115 4XY -0.00003 0.00007 -0.00004 0.00009 -0.00004 116 4XZ 0.00005 -0.00005 -0.00017 -0.00020 -0.00020 117 4YZ 0.00002 -0.00007 -0.00001 0.00008 0.00001 118 14 C 1S 0.00001 0.00000 -0.00012 0.70353 -0.70087 119 2S 0.00019 0.00023 -0.00037 0.03468 -0.03554 120 2PX -0.00023 -0.00012 -0.00006 -0.00042 0.00032 121 2PY 0.00010 0.00011 0.00013 0.00028 0.00007 122 2PZ 0.00019 0.00012 0.00003 0.00052 -0.00061 123 3S -0.00178 -0.00110 0.00100 -0.00731 0.01889 124 3PX 0.00110 0.00024 -0.00084 -0.00005 0.00002 125 3PY -0.00052 -0.00043 -0.00051 -0.00054 -0.00447 126 3PZ -0.00101 -0.00025 0.00071 -0.00060 0.00249 127 4XX 0.00009 0.00004 0.00012 -0.00639 0.00610 128 4YY 0.00014 -0.00003 -0.00003 -0.00644 0.00588 129 4ZZ 0.00006 -0.00001 -0.00006 -0.00636 0.00606 130 4XY -0.00004 -0.00006 0.00004 -0.00009 -0.00004 131 4XZ -0.00006 -0.00003 -0.00017 -0.00020 0.00020 132 4YZ 0.00004 0.00007 0.00001 -0.00008 0.00001 133 15 H 1S 0.00000 0.00011 0.00006 -0.00027 -0.00008 134 2S 0.00008 0.00006 0.00031 0.00162 0.00089 135 16 H 1S 0.00003 0.00011 0.00006 -0.00027 0.00008 136 2S -0.00006 0.00008 0.00031 0.00163 -0.00088 137 17 H 1S -0.00006 0.00004 -0.00002 -0.00003 -0.00004 138 2S 0.00002 -0.00001 0.00007 -0.00036 -0.00027 139 18 H 1S 0.00006 0.00002 -0.00002 -0.00003 0.00004 140 2S -0.00003 -0.00001 0.00007 -0.00036 0.00027 141 19 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 142 2S 0.00004 0.00036 0.04865 -0.00053 0.00000 143 2PX 0.00003 0.00027 0.00093 0.00014 0.00000 144 2PY 0.00043 -0.00005 0.00000 0.00000 0.00006 145 2PZ -0.00001 -0.00007 -0.00040 -0.00001 0.00000 146 3S -0.00034 -0.00275 -0.01346 0.00269 0.00001 147 3PX -0.00010 -0.00081 -0.00021 0.00125 0.00000 148 3PY -0.00117 0.00014 0.00000 0.00000 0.00003 149 3PZ 0.00001 0.00011 0.00041 -0.00115 0.00000 150 4XX 0.00002 0.00015 -0.00874 0.00018 0.00000 151 4YY 0.00005 0.00037 -0.00875 0.00004 0.00000 152 4ZZ 0.00000 0.00003 -0.00880 -0.00009 0.00000 153 4XY 0.00019 -0.00002 0.00000 0.00000 -0.00004 154 4XZ -0.00001 -0.00006 -0.00006 -0.00017 0.00000 155 4YZ -0.00006 0.00001 0.00000 0.00000 0.00006 156 20 O 1S -0.61073 0.78261 -0.00006 -0.00003 -0.00013 157 2S -0.01578 0.02035 0.00005 0.00011 -0.00031 158 2PX -0.00009 0.00009 0.00010 -0.00010 -0.00007 159 2PY -0.00056 0.00068 0.00000 0.00004 -0.00003 160 2PZ 0.00019 -0.00025 -0.00005 0.00003 0.00003 161 3S -0.00830 0.01021 0.00094 -0.00009 0.00324 162 3PX -0.00024 0.00020 -0.00058 0.00043 0.00052 163 3PY -0.00017 0.00036 -0.00045 -0.00072 0.00023 164 3PZ 0.00019 -0.00011 0.00039 0.00015 -0.00001 165 4XX 0.00506 -0.00648 -0.00014 -0.00015 -0.00034 166 4YY 0.00507 -0.00655 -0.00049 -0.00001 -0.00036 167 4ZZ 0.00508 -0.00643 0.00005 -0.00005 -0.00033 168 4XY -0.00002 0.00002 0.00025 -0.00004 -0.00016 169 4XZ -0.00001 0.00003 0.00017 0.00030 0.00037 170 4YZ 0.00000 0.00001 -0.00004 0.00014 0.00014 171 21 O 1S 0.78259 0.61075 -0.00006 -0.00003 0.00013 172 2S 0.02025 0.01590 0.00005 0.00011 0.00031 173 2PX 0.00011 0.00007 0.00010 -0.00010 0.00007 174 2PY -0.00070 -0.00052 0.00000 -0.00004 -0.00003 175 2PZ -0.00025 -0.00019 -0.00005 0.00003 -0.00003 176 3S 0.01053 0.00789 0.00094 -0.00008 -0.00324 177 3PX 0.00028 0.00014 -0.00058 0.00043 -0.00052 178 3PY -0.00025 -0.00031 0.00045 0.00072 0.00023 179 3PZ -0.00021 -0.00006 0.00039 0.00015 0.00001 180 4XX -0.00648 -0.00505 -0.00014 -0.00015 0.00034 181 4YY -0.00651 -0.00513 -0.00049 -0.00001 0.00036 182 4ZZ -0.00650 -0.00501 0.00005 -0.00005 0.00033 183 4XY -0.00003 -0.00001 -0.00025 0.00004 -0.00016 184 4XZ 0.00001 0.00003 0.00017 0.00031 -0.00037 185 4YZ -0.00001 -0.00001 0.00004 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0.00007 0.00007 0.00000 0.00008 -0.00003 16 2 C 1S 0.69113 0.69139 0.11442 -0.13226 0.00025 17 2S 0.03465 0.03534 0.00640 -0.00701 -0.00017 18 2PX -0.00008 -0.00014 0.00014 0.00003 -0.00002 19 2PY -0.00002 0.00006 -0.00008 0.00003 -0.00004 20 2PZ 0.00002 0.00002 -0.00004 -0.00007 -0.00010 21 3S -0.00972 -0.01802 -0.01167 0.00717 0.00051 22 3PX 0.00048 0.00111 0.00225 -0.00157 -0.00003 23 3PY 0.00105 -0.00253 -0.00167 -0.00023 -0.00004 24 3PZ -0.00032 -0.00046 -0.00285 0.00162 0.00041 25 4XX -0.00628 -0.00601 -0.00093 0.00102 -0.00004 26 4YY -0.00659 -0.00593 -0.00083 0.00106 -0.00005 27 4ZZ -0.00628 -0.00603 -0.00085 0.00096 -0.00004 28 4XY -0.00006 0.00001 0.00012 -0.00015 0.00001 29 4XZ 0.00008 0.00010 -0.00003 0.00008 -0.00006 30 4YZ 0.00004 0.00000 -0.00011 0.00013 -0.00001 31 3 C 1S 0.69694 -0.68519 -0.15941 -0.07513 0.00025 32 2S 0.03495 -0.03503 -0.00875 -0.00384 -0.00017 33 2PX -0.00009 0.00014 -0.00011 0.00008 -0.00002 34 2PY 0.00002 0.00006 -0.00008 0.00001 0.00004 35 2PZ 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0.371237 -0.035086 -0.023077 -0.040453 0.567542 2 C 0.371237 5.075064 0.329154 -0.035092 -0.030115 -0.024797 3 C -0.035086 0.329154 5.075088 0.371237 -0.024795 -0.030119 4 C -0.023077 -0.035092 0.371237 4.996728 0.567557 -0.040445 5 C -0.040453 -0.030115 -0.024795 0.567557 4.863723 0.513853 6 C 0.567542 -0.024797 -0.030119 -0.040445 0.513853 4.863742 7 H 0.361728 -0.053191 0.005215 0.000197 0.007059 -0.038392 8 H -0.034296 0.368644 -0.035156 0.002204 0.001829 -0.005809 9 H 0.002207 -0.035152 0.368635 -0.034285 -0.005801 0.001826 10 H 0.000197 0.005215 -0.053192 0.361729 -0.038389 0.007058 11 H 0.005863 -0.000116 0.005622 -0.049078 0.366954 -0.050073 12 H -0.049076 0.005622 -0.000116 0.005862 -0.050069 0.366955 13 C 0.108691 -0.016329 -0.008676 -0.005101 -0.027141 -0.014286 14 C -0.005098 -0.008676 -0.016334 0.108687 -0.014272 -0.027139 15 H -0.025386 -0.002064 0.000177 0.001567 0.001155 -0.000242 16 H 0.001566 0.000177 -0.002068 -0.025382 -0.000240 0.001155 17 H -0.037701 0.356916 -0.028746 0.001630 0.000899 0.003490 18 H 0.001627 -0.028746 0.356909 -0.037717 0.003488 0.000899 19 C 0.001062 0.000003 0.000003 0.001061 0.002094 0.002093 20 O -0.020449 0.000367 0.000172 -0.000064 0.002497 0.001628 21 O -0.000062 0.000172 0.000367 -0.020442 0.001622 0.002492 22 H -0.000104 0.000003 0.000003 -0.000104 0.000173 0.000173 23 H 0.000223 -0.000003 -0.000003 0.000223 -0.000026 -0.000027 7 8 9 10 11 12 1 C 0.361728 -0.034296 0.002207 0.000197 0.005863 -0.049076 2 C -0.053191 0.368644 -0.035152 0.005215 -0.000116 0.005622 3 C 0.005215 -0.035156 0.368635 -0.053192 0.005622 -0.000116 4 C 0.000197 0.002204 -0.034285 0.361729 -0.049078 0.005862 5 C 0.007059 0.001829 -0.005801 -0.038389 0.366954 -0.050069 6 C -0.038392 -0.005809 0.001826 0.007058 -0.050073 0.366955 7 H 0.610163 -0.000541 -0.000109 -0.000003 -0.000146 -0.007911 8 H -0.000541 0.601475 -0.010679 -0.000109 -0.000002 -0.000064 9 H -0.000109 -0.010679 0.601479 -0.000544 -0.000064 -0.000002 10 H -0.000003 -0.000109 -0.000544 0.610150 -0.007911 -0.000146 11 H -0.000146 -0.000002 -0.000064 -0.007911 0.612041 -0.007056 12 H -0.007911 -0.000064 -0.000002 -0.000146 -0.007056 0.612032 13 C -0.008923 0.002106 0.000388 0.000944 0.000247 0.000046 14 C 0.000944 0.000388 0.002107 -0.008924 0.000047 0.000247 15 H 0.000007 -0.000275 0.000014 -0.000045 0.000012 -0.000105 16 H -0.000045 0.000014 -0.000275 0.000007 -0.000105 0.000012 17 H -0.001213 -0.043447 0.004710 -0.000165 0.000016 -0.000185 18 H -0.000165 0.004713 -0.043451 -0.001209 -0.000185 0.000016 19 C -0.000074 0.000000 0.000000 -0.000074 0.000109 0.000109 20 O 0.000694 -0.000024 -0.000001 -0.000014 -0.000013 0.000455 21 O -0.000014 -0.000001 -0.000024 0.000694 0.000454 -0.000013 22 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000002 23 H 0.000003 0.000000 0.000000 0.000003 0.000088 0.000088 13 14 15 16 17 18 1 C 0.108691 -0.005098 -0.025386 0.001566 -0.037701 0.001627 2 C -0.016329 -0.008676 -0.002064 0.000177 0.356916 -0.028746 3 C -0.008676 -0.016334 0.000177 -0.002068 -0.028746 0.356909 4 C -0.005101 0.108687 0.001567 -0.025382 0.001630 -0.037717 5 C -0.027141 -0.014272 0.001155 -0.000240 0.000899 0.003488 6 C -0.014286 -0.027139 -0.000242 0.001155 0.003490 0.000899 7 H -0.008923 0.000944 0.000007 -0.000045 -0.001213 -0.000165 8 H 0.002106 0.000388 -0.000275 0.000014 -0.043447 0.004713 9 H 0.000388 0.002107 0.000014 -0.000275 0.004710 -0.043451 10 H 0.000944 -0.008924 -0.000045 0.000007 -0.000165 -0.001209 11 H 0.000247 0.000047 0.000012 -0.000105 0.000016 -0.000185 12 H 0.000046 0.000247 -0.000105 0.000012 -0.000185 0.000016 13 C 4.925832 0.511373 0.363423 -0.045546 -0.005282 0.000464 14 C 0.511373 4.925836 -0.045556 0.363397 0.000463 -0.005295 15 H 0.363423 -0.045556 0.566949 -0.000242 0.007905 -0.000511 16 H -0.045546 0.363397 -0.000242 0.566959 -0.000510 0.007919 17 H -0.005282 0.000463 0.007905 -0.000510 0.625231 -0.011487 18 H 0.000464 -0.005295 -0.000511 0.007919 -0.011487 0.625261 19 C -0.062513 -0.062518 0.005511 0.005512 -0.000011 -0.000011 20 O 0.232645 -0.040898 -0.034864 0.002096 0.000142 -0.000004 21 O -0.040897 0.232663 0.002094 -0.034868 -0.000004 0.000142 22 H 0.005050 0.005055 0.000721 0.000721 0.000001 0.000001 23 H 0.005089 0.005083 -0.000316 -0.000316 -0.000001 -0.000001 19 20 21 22 23 1 C 0.001062 -0.020449 -0.000062 -0.000104 0.000223 2 C 0.000003 0.000367 0.000172 0.000003 -0.000003 3 C 0.000003 0.000172 0.000367 0.000003 -0.000003 4 C 0.001061 -0.000064 -0.020442 -0.000104 0.000223 5 C 0.002094 0.002497 0.001622 0.000173 -0.000026 6 C 0.002093 0.001628 0.002492 0.000173 -0.000027 7 H -0.000074 0.000694 -0.000014 0.000000 0.000003 8 H 0.000000 -0.000024 -0.000001 0.000000 0.000000 9 H 0.000000 -0.000001 -0.000024 0.000000 0.000000 10 H -0.000074 -0.000014 0.000694 0.000000 0.000003 11 H 0.000109 -0.000013 0.000454 0.000002 0.000088 12 H 0.000109 0.000455 -0.000013 0.000002 0.000088 13 C -0.062513 0.232645 -0.040897 0.005050 0.005089 14 C -0.062518 -0.040898 0.232663 0.005055 0.005083 15 H 0.005511 -0.034864 0.002094 0.000721 -0.000316 16 H 0.005512 0.002096 -0.034868 0.000721 -0.000316 17 H -0.000011 0.000142 -0.000004 0.000001 -0.000001 18 H -0.000011 -0.000004 0.000142 0.000001 -0.000001 19 C 4.653405 0.265665 0.265674 0.344923 0.370048 20 O 0.265665 8.198859 -0.046014 -0.050461 -0.034084 21 O 0.265674 -0.046014 8.198863 -0.050475 -0.034083 22 H 0.344923 -0.050461 -0.050475 0.685950 -0.067649 23 H 0.370048 -0.034084 -0.034083 -0.067649 0.603084 Mulliken charges: 1 1 C -0.147920 2 C -0.278292 3 C -0.278292 4 C -0.147895 5 C -0.101598 6 C -0.101579 7 H 0.124717 8 H 0.149030 9 H 0.149019 10 H 0.124727 11 H 0.123296 12 H 0.123299 13 C 0.078398 14 C 0.078420 15 H 0.160071 16 H 0.160062 17 H 0.127349 18 H 0.127342 19 C 0.207926 20 O -0.478330 21 O -0.478341 22 H 0.126017 23 H 0.152576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023203 2 C -0.001913 3 C -0.001931 4 C -0.023168 5 C 0.021697 6 C 0.021720 13 C 0.238469 14 C 0.238482 19 C 0.486519 20 O -0.478330 21 O -0.478341 Electronic spatial extent (au): = 1485.1550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1278 Y= 0.0002 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5574 YY= -66.3032 ZZ= -62.1437 XY= 0.0018 XZ= -2.8240 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3017 ZZ= 1.8578 XY= 0.0018 XZ= -2.8240 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7693 YYY= 0.0021 ZZZ= -0.9043 XYY= 4.0802 XXY= -0.0035 XXZ= 0.4500 XZZ= -11.0203 YZZ= -0.0027 YYZ= -2.8055 XYZ= 0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8829 YYYY= -453.5195 ZZZZ= -374.8196 XXXY= 0.0189 XXXZ= -18.8556 YYYX= -0.0011 YYYZ= -0.0002 ZZZX= -10.3942 ZZZY= 0.0045 XXYY= -281.2176 XXZZ= -255.2250 YYZZ= -134.5006 XXYZ= 0.0004 YYXZ= -1.1855 ZZXY= 0.0005 N-N= 6.491469497129D+02 E-N=-2.463401636992D+03 KE= 4.958692592514D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026204 2 O -19.168146 29.026415 3 O -10.286020 15.888300 4 O -10.237378 15.880867 5 O -10.236771 15.892190 6 O -10.185784 15.881674 7 O -10.185614 15.887766 8 O -10.185001 15.891039 9 O -10.184984 15.885384 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290473 13 O -1.006407 2.783781 14 O -0.830583 1.393777 15 O -0.761099 1.732917 16 O -0.735994 1.473516 17 O -0.729958 1.511903 18 O -0.641462 1.871417 19 O -0.607850 1.696542 20 O -0.606734 1.505360 21 O -0.585296 1.405911 22 O -0.528808 1.344202 23 O -0.500666 1.235651 24 O -0.494694 0.988528 25 O -0.470842 1.372448 26 O -0.453095 1.129741 27 O -0.451442 1.558035 28 O -0.439883 1.455823 29 O -0.408475 1.373786 30 O -0.397515 1.222880 31 O -0.388484 1.335148 32 O -0.379532 1.738056 33 O -0.362684 1.577133 34 O -0.351210 2.030592 35 O -0.345823 1.372176 36 O -0.328503 2.080138 37 O -0.322521 1.474586 38 O -0.317247 1.376119 39 O -0.274650 1.485735 40 O -0.196485 1.364463 41 O -0.190514 1.731253 42 V -0.004622 1.485940 43 V 0.015431 1.609524 44 V 0.081003 0.915261 45 V 0.109311 1.687745 46 V 0.112677 1.183722 47 V 0.119649 0.934072 48 V 0.130577 1.027785 49 V 0.133837 1.168520 50 V 0.145667 1.769745 51 V 0.154507 1.476251 52 V 0.169646 1.340429 53 V 0.171652 1.165954 54 V 0.175191 1.480807 55 V 0.180015 1.673930 56 V 0.197234 1.280009 57 V 0.202997 1.210223 58 V 0.212506 2.247443 59 V 0.242896 1.377346 60 V 0.243185 1.426385 61 V 0.247896 1.298386 62 V 0.305766 1.659850 63 V 0.317429 1.461597 64 V 0.328670 1.784323 65 V 0.375841 2.420584 66 V 0.435527 1.974882 67 V 0.470783 1.836051 68 V 0.482682 1.849527 69 V 0.487316 1.723778 70 V 0.505736 1.943534 71 V 0.530406 2.089152 72 V 0.534098 2.108779 73 V 0.546822 2.682776 74 V 0.570172 2.010721 75 V 0.573647 2.105182 76 V 0.582503 1.892882 77 V 0.582921 2.333082 78 V 0.605967 2.037483 79 V 0.626440 1.941488 80 V 0.646684 2.544758 81 V 0.651715 2.585781 82 V 0.680289 2.396505 83 V 0.691775 2.207469 84 V 0.725478 2.419963 85 V 0.738146 2.502899 86 V 0.747110 2.102224 87 V 0.763059 2.595393 88 V 0.804859 2.689943 89 V 0.813031 2.493388 90 V 0.824740 2.636200 91 V 0.835679 2.550356 92 V 0.847815 2.543822 93 V 0.849116 2.717473 94 V 0.859111 2.467548 95 V 0.866605 2.758901 96 V 0.882296 2.477140 97 V 0.888057 2.763355 98 V 0.891081 2.716599 99 V 0.897255 2.421060 100 V 0.904014 2.640413 101 V 0.919502 2.645902 102 V 0.950549 2.581704 103 V 0.962275 2.723181 104 V 0.973369 2.502816 105 V 0.985606 2.701731 106 V 1.011360 2.626766 107 V 1.053445 2.444045 108 V 1.076114 2.863452 109 V 1.120430 2.670378 110 V 1.129673 2.448757 111 V 1.140333 2.491330 112 V 1.148108 2.912290 113 V 1.199609 2.731642 114 V 1.202966 2.410027 115 V 1.251517 2.443016 116 V 1.289961 2.614504 117 V 1.314333 3.088357 118 V 1.329318 2.513746 119 V 1.399914 2.550902 120 V 1.415041 2.593789 121 V 1.441406 2.613769 122 V 1.463009 2.614807 123 V 1.486721 2.665666 124 V 1.533128 2.751299 125 V 1.563860 2.815541 126 V 1.584114 2.784646 127 V 1.629014 2.826475 128 V 1.644024 2.794697 129 V 1.679869 2.875114 130 V 1.732410 2.883865 131 V 1.746855 2.873372 132 V 1.759800 3.108710 133 V 1.792158 3.008164 134 V 1.858009 3.081187 135 V 1.870892 3.167613 136 V 1.893802 3.375188 137 V 1.898637 3.266054 138 V 1.944177 3.272847 139 V 1.961277 3.453929 140 V 1.963130 3.439930 141 V 1.988866 3.731387 142 V 2.013166 3.677562 143 V 2.015464 3.676302 144 V 2.023253 3.500516 145 V 2.059246 3.569041 146 V 2.077816 3.498397 147 V 2.098812 3.469746 148 V 2.113569 3.535441 149 V 2.181240 3.674434 150 V 2.183734 3.631559 151 V 2.237847 3.551350 152 V 2.261903 3.625890 153 V 2.278221 3.580917 154 V 2.279615 3.533960 155 V 2.316280 3.724499 156 V 2.318609 3.591505 157 V 2.372403 3.754127 158 V 2.414601 3.847209 159 V 2.448597 3.809422 160 V 2.459891 3.794866 161 V 2.464065 3.874422 162 V 2.482338 3.840158 163 V 2.510889 4.035334 164 V 2.550415 3.953391 165 V 2.590779 4.382855 166 V 2.633654 4.414827 167 V 2.648753 4.252961 168 V 2.674124 4.230541 169 V 2.691902 4.389522 170 V 2.701503 4.314814 171 V 2.754749 4.306777 172 V 2.767598 4.287622 173 V 2.803445 4.638510 174 V 2.888671 4.501841 175 V 2.896746 4.660077 176 V 2.943398 4.756901 177 V 3.132763 4.935698 178 V 3.137588 4.878301 179 V 4.011885 10.923907 180 V 4.124318 10.774051 181 V 4.127736 10.127416 182 V 4.223128 10.317920 183 V 4.288358 10.231804 184 V 4.360766 10.435658 185 V 4.379911 10.329738 186 V 4.448623 10.394568 187 V 4.509006 10.502704 188 V 4.603264 10.567516 189 V 4.870946 11.529617 Total kinetic energy from orbitals= 4.958692592514D+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 0.000002651 -0.000002774 -0.000001587 2 6 0.000000566 0.000001201 0.000001765 3 6 -0.000002566 0.000001717 -0.000001025 4 6 -0.000004165 -0.000006246 -0.000004813 5 6 0.000005427 0.000007768 -0.000004699 6 6 0.000003537 0.000000308 0.000006324 7 1 -0.000004550 0.000000507 -0.000003353 8 1 0.000000233 -0.000000778 -0.000004243 9 1 -0.000001127 -0.000000075 0.000000737 10 1 -0.000002013 -0.000000905 0.000000191 11 1 0.000000663 0.000000147 0.000000281 12 1 -0.000000152 -0.000000234 -0.000000511 13 6 0.000020754 0.000006811 0.000000627 14 6 -0.000017509 0.000004703 -0.000005324 15 1 0.000001555 -0.000001769 0.000002556 16 1 -0.000002037 -0.000000141 0.000002089 17 1 -0.000003148 -0.000000501 0.000000221 18 1 0.000002367 0.000000807 -0.000000857 19 6 -0.000000640 -0.000019897 0.000009439 20 8 -0.000025744 0.000006575 0.000001407 21 8 0.000023394 0.000002795 0.000000399 22 1 0.000001739 0.000000704 -0.000000451 23 1 0.000000766 -0.000000723 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025744 RMS 0.000006552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014394 RMS 0.000002471 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00669 0.01393 0.01608 0.01981 0.02166 Eigenvalues --- 0.02267 0.02300 0.02670 0.02794 0.03237 Eigenvalues --- 0.03286 0.03611 0.03848 0.03910 0.04478 Eigenvalues --- 0.04561 0.04855 0.05135 0.05307 0.05311 Eigenvalues --- 0.06060 0.06553 0.06659 0.07123 0.07127 Eigenvalues --- 0.07397 0.07700 0.08798 0.09607 0.10021 Eigenvalues --- 0.10228 0.11007 0.11087 0.11737 0.12056 Eigenvalues --- 0.14233 0.15376 0.15603 0.17222 0.18419 Eigenvalues --- 0.23383 0.25024 0.27622 0.31762 0.31871 Eigenvalues --- 0.33186 0.33530 0.33824 0.33824 0.34360 Eigenvalues --- 0.34403 0.34632 0.34937 0.34937 0.35153 Eigenvalues --- 0.35153 0.37394 0.40030 0.42851 0.43611 Eigenvalues --- 0.44286 0.46584 0.47611 RFO step: Lambda=-1.12275928D-08 EMin= 6.68850582D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61307 R3 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R4 4.34832 0.00000 0.00000 -0.00002 -0.00002 4.34829 R5 2.94354 0.00000 0.00000 0.00000 0.00000 2.94355 R6 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R7 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R8 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R9 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R10 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R11 2.61308 0.00000 0.00000 -0.00001 -0.00001 2.61307 R12 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R13 4.34833 0.00000 0.00000 -0.00008 -0.00008 4.34825 R14 2.66721 0.00000 0.00000 0.00001 0.00001 2.66721 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R18 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R19 2.63207 0.00001 0.00000 0.00003 0.00003 2.63211 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63216 -0.00001 0.00000 -0.00003 -0.00003 2.63213 R22 4.42294 0.00000 0.00000 -0.00012 -0.00012 4.42283 R23 4.42102 0.00000 0.00000 0.00009 0.00009 4.42111 R24 2.68445 -0.00001 0.00000 -0.00003 -0.00003 2.68442 R25 2.68435 0.00001 0.00000 0.00003 0.00003 2.68438 R26 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R27 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.10605 0.00000 0.00000 -0.00001 -0.00001 2.10604 A2 2.02366 0.00000 0.00000 0.00001 0.00001 2.02368 A3 1.64404 0.00000 0.00000 -0.00002 -0.00002 1.64403 A4 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A5 1.69842 0.00000 0.00000 0.00002 0.00002 1.69844 A6 1.73639 0.00000 0.00000 -0.00005 -0.00005 1.73634 A7 1.96919 0.00000 0.00000 0.00000 0.00000 1.96918 A8 1.88592 0.00000 0.00000 0.00002 0.00002 1.88594 A9 1.92277 0.00000 0.00000 0.00000 0.00000 1.92277 A10 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A11 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A12 1.83826 0.00000 0.00000 -0.00002 -0.00002 1.83824 A13 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A15 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A16 1.88602 0.00000 0.00000 -0.00002 -0.00002 1.88600 A17 1.92270 0.00000 0.00000 -0.00001 -0.00001 1.92269 A18 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A19 2.10611 0.00000 0.00000 -0.00001 -0.00001 2.10611 A20 2.02366 0.00000 0.00000 0.00001 0.00001 2.02367 A21 1.64381 0.00000 0.00000 0.00003 0.00003 1.64384 A22 2.07696 0.00000 0.00000 -0.00002 -0.00002 2.07694 A23 1.69851 0.00000 0.00000 0.00002 0.00002 1.69853 A24 1.73631 0.00000 0.00000 -0.00002 -0.00002 1.73629 A25 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A26 2.09667 0.00000 0.00000 0.00000 0.00000 2.09666 A27 2.09026 0.00000 0.00000 0.00000 0.00000 2.09025 A28 2.06893 0.00000 0.00000 -0.00001 -0.00001 2.06892 A29 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A30 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A31 1.86840 0.00000 0.00000 0.00001 0.00001 1.86841 A32 1.54606 0.00000 0.00000 0.00001 0.00001 1.54607 A33 1.78479 0.00000 0.00000 0.00004 0.00004 1.78483 A34 2.22085 0.00000 0.00000 0.00001 0.00001 2.22086 A35 1.90155 0.00000 0.00000 0.00000 0.00000 1.90155 A36 2.03269 0.00000 0.00000 -0.00004 -0.00004 2.03265 A37 1.86837 0.00000 0.00000 -0.00001 -0.00001 1.86836 A38 1.54613 0.00000 0.00000 -0.00003 -0.00003 1.54611 A39 1.78493 0.00000 0.00000 -0.00006 -0.00006 1.78487 A40 2.22084 0.00000 0.00000 0.00002 0.00002 2.22086 A41 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A42 2.03259 0.00000 0.00000 0.00004 0.00004 2.03263 A43 1.81530 0.00000 0.00000 0.00002 0.00002 1.81532 A44 1.81546 0.00000 0.00000 -0.00002 -0.00002 1.81545 A45 1.77287 0.00000 0.00000 0.00002 0.00002 1.77289 A46 1.77341 0.00000 0.00000 -0.00003 -0.00003 1.77338 A47 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A48 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A49 1.91217 0.00000 0.00000 0.00001 0.00001 1.91217 A50 1.91797 0.00000 0.00000 -0.00003 -0.00003 1.91794 A51 1.91222 0.00000 0.00000 0.00002 0.00002 1.91224 A52 1.93003 0.00000 0.00000 0.00002 0.00002 1.93004 A53 1.84721 0.00000 0.00000 0.00001 0.00001 1.84722 A54 1.84723 0.00000 0.00000 0.00000 0.00000 1.84723 D1 -0.55068 0.00000 0.00000 -0.00001 -0.00001 -0.55069 D2 1.55784 0.00000 0.00000 0.00001 0.00001 1.55785 D3 -2.72567 0.00000 0.00000 0.00000 0.00000 -2.72567 D4 3.00531 0.00000 0.00000 -0.00006 -0.00006 3.00524 D5 -1.16936 0.00000 0.00000 -0.00004 -0.00004 -1.16940 D6 0.83032 0.00000 0.00000 -0.00005 -0.00005 0.83027 D7 1.21320 0.00000 0.00000 -0.00001 -0.00001 1.21319 D8 -2.96147 0.00000 0.00000 0.00002 0.00002 -2.96145 D9 -0.96179 0.00000 0.00000 0.00001 0.00001 -0.96178 D10 0.58099 0.00000 0.00000 0.00001 0.00001 0.58100 D11 -2.81009 0.00000 0.00000 -0.00003 -0.00003 -2.81012 D12 -2.98739 0.00000 0.00000 0.00006 0.00006 -2.98732 D13 -0.09528 0.00000 0.00000 0.00002 0.00002 -0.09526 D14 -1.15239 0.00000 0.00000 0.00002 0.00002 -1.15237 D15 1.73972 0.00000 0.00000 -0.00002 -0.00002 1.73969 D16 -1.12683 0.00000 0.00000 -0.00006 -0.00006 -1.12689 D17 1.11995 0.00000 0.00000 -0.00004 -0.00004 1.11991 D18 -3.12477 0.00000 0.00000 -0.00008 -0.00008 -3.12485 D19 0.99672 0.00000 0.00000 -0.00007 -0.00007 0.99666 D20 -3.03968 0.00000 0.00000 -0.00005 -0.00005 -3.03973 D21 -1.00121 0.00000 0.00000 -0.00009 -0.00009 -1.00130 D22 3.11086 0.00000 0.00000 -0.00006 -0.00006 3.11080 D23 -0.92555 0.00000 0.00000 -0.00004 -0.00004 -0.92559 D24 1.11292 0.00000 0.00000 -0.00008 -0.00008 1.11284 D25 0.00030 0.00000 0.00000 -0.00001 -0.00001 0.00029 D26 2.09769 0.00000 0.00000 -0.00004 -0.00004 2.09766 D27 -2.16695 0.00000 0.00000 -0.00001 -0.00001 -2.16696 D28 -2.09695 0.00000 0.00000 -0.00004 -0.00004 -2.09699 D29 0.00044 0.00000 0.00000 -0.00007 -0.00007 0.00037 D30 2.01899 0.00000 0.00000 -0.00004 -0.00004 2.01894 D31 2.16767 0.00000 0.00000 -0.00002 -0.00002 2.16765 D32 -2.01812 0.00000 0.00000 -0.00005 -0.00005 -2.01817 D33 0.00043 0.00000 0.00000 -0.00003 -0.00003 0.00040 D34 0.61988 0.00000 0.00000 0.00002 0.00002 0.61990 D35 -1.57366 0.00000 0.00000 0.00003 0.00003 -1.57363 D36 2.64961 0.00000 0.00000 0.00003 0.00003 2.64964 D37 0.55020 0.00000 0.00000 0.00004 0.00004 0.55024 D38 -3.00555 0.00000 0.00000 0.00001 0.00001 -3.00554 D39 -1.21365 0.00000 0.00000 0.00001 0.00001 -1.21365 D40 -1.55842 0.00000 0.00000 0.00006 0.00006 -1.55836 D41 1.16901 0.00000 0.00000 0.00003 0.00003 1.16904 D42 2.96091 0.00000 0.00000 0.00002 0.00002 2.96094 D43 2.72509 0.00000 0.00000 0.00006 0.00006 2.72515 D44 -0.83066 0.00000 0.00000 0.00003 0.00003 -0.83063 D45 0.96124 0.00000 0.00000 0.00002 0.00002 0.96126 D46 1.57372 0.00000 0.00000 0.00004 0.00004 1.57376 D47 -0.61974 0.00000 0.00000 0.00003 0.00003 -0.61971 D48 -2.64954 0.00000 0.00000 0.00005 0.00005 -2.64949 D49 -0.58085 0.00000 0.00000 -0.00005 -0.00005 -0.58090 D50 2.81022 0.00000 0.00000 -0.00001 -0.00001 2.81021 D51 2.98729 0.00000 0.00000 -0.00002 -0.00002 2.98727 D52 0.09518 0.00000 0.00000 0.00002 0.00002 0.09519 D53 1.15233 0.00000 0.00000 0.00000 0.00000 1.15233 D54 -1.73979 0.00000 0.00000 0.00004 0.00004 -1.73975 D55 1.12728 0.00000 0.00000 -0.00006 -0.00006 1.12723 D56 -1.11950 0.00000 0.00000 -0.00007 -0.00007 -1.11957 D57 3.12529 0.00000 0.00000 -0.00009 -0.00009 3.12520 D58 -0.99631 0.00000 0.00000 -0.00006 -0.00006 -0.99637 D59 3.04009 0.00000 0.00000 -0.00007 -0.00007 3.04002 D60 1.00170 0.00000 0.00000 -0.00010 -0.00010 1.00160 D61 -3.11048 0.00000 0.00000 -0.00004 -0.00004 -3.11052 D62 0.92592 0.00000 0.00000 -0.00005 -0.00005 0.92587 D63 -1.11247 0.00000 0.00000 -0.00008 -0.00008 -1.11255 D64 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D65 -2.89304 0.00000 0.00000 0.00006 0.00006 -2.89298 D66 2.89306 0.00000 0.00000 -0.00002 -0.00002 2.89305 D67 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D68 -0.00021 0.00000 0.00000 0.00006 0.00006 -0.00015 D69 1.77272 0.00000 0.00000 0.00003 0.00003 1.77274 D70 -1.91826 0.00000 0.00000 0.00014 0.00014 -1.91812 D71 -1.77307 0.00000 0.00000 0.00003 0.00003 -1.77304 D72 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D73 2.59207 0.00000 0.00000 0.00011 0.00011 2.59218 D74 1.91769 0.00000 0.00000 0.00012 0.00012 1.91780 D75 -2.59257 0.00000 0.00000 0.00008 0.00008 -2.59249 D76 -0.00036 0.00001 0.00000 0.00019 0.00019 -0.00017 D77 -0.64756 0.00000 0.00000 0.00002 0.00002 -0.64755 D78 1.28044 0.00000 0.00000 0.00005 0.00005 1.28048 D79 -2.44528 0.00000 0.00000 -0.00003 -0.00003 -2.44531 D80 2.16089 0.00000 0.00000 -0.00012 -0.00012 2.16077 D81 0.18741 0.00000 0.00000 -0.00015 -0.00015 0.18726 D82 -2.47150 0.00000 0.00000 -0.00009 -0.00009 -2.47160 D83 0.64753 0.00000 0.00000 0.00004 0.00004 0.64757 D84 -1.28049 0.00000 0.00000 0.00007 0.00007 -1.28042 D85 2.44543 0.00000 0.00000 -0.00004 -0.00004 2.44539 D86 -2.16036 0.00000 0.00000 -0.00011 -0.00011 -2.16047 D87 -0.18685 0.00000 0.00000 -0.00015 -0.00015 -0.18699 D88 2.47190 0.00000 0.00000 -0.00005 -0.00005 2.47185 D89 0.34146 0.00000 0.00000 -0.00004 -0.00004 0.34142 D90 -0.34143 0.00000 0.00000 -0.00006 -0.00006 -0.34149 D91 -0.30148 0.00000 0.00000 0.00006 0.00006 -0.30142 D92 1.78324 0.00000 0.00000 0.00002 0.00002 1.78326 D93 -2.37609 0.00000 0.00000 0.00003 0.00003 -2.37605 D94 0.30127 0.00000 0.00000 0.00005 0.00005 0.30132 D95 -1.78345 0.00000 0.00000 0.00009 0.00009 -1.78336 D96 2.37583 0.00000 0.00000 0.00007 0.00007 2.37590 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000301 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-5.613844D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,13) 2.301 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5577 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0987 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0983 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0987 -DE/DX = 0.0 ! ! R10 R(3,18) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3828 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0889 -DE/DX = 0.0 ! ! R13 R(4,14) 2.301 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4114 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0871 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0871 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3834 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0814 -DE/DX = 0.0 ! ! R19 R(13,20) 1.3928 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0814 -DE/DX = 0.0 ! ! R21 R(14,21) 1.3929 -DE/DX = 0.0 ! ! R22 R(15,17) 2.3405 -DE/DX = 0.0 ! ! R23 R(16,18) 2.3395 -DE/DX = 0.0 ! ! R24 R(19,20) 1.4206 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R26 R(19,22) 1.1045 -DE/DX = 0.0 ! ! R27 R(19,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6676 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.9474 -DE/DX = 0.0 ! ! A3 A(2,1,13) 94.1968 -DE/DX = 0.0 ! ! A4 A(6,1,7) 118.9993 -DE/DX = 0.0 ! ! A5 A(6,1,13) 97.3124 -DE/DX = 0.0 ! ! A6 A(7,1,13) 99.4876 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.826 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.0551 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.1669 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.1835 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.9629 -DE/DX = 0.0 ! ! A12 A(8,2,17) 105.3246 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.8252 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.1849 -DE/DX = 0.0 ! ! A15 A(2,3,18) 110.9621 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.0611 -DE/DX = 0.0 ! ! A17 A(4,3,18) 110.1624 -DE/DX = 0.0 ! ! A18 A(9,3,18) 105.3234 -DE/DX = 0.0 ! ! A19 A(3,4,5) 120.6714 -DE/DX = 0.0 ! ! A20 A(3,4,10) 115.9472 -DE/DX = 0.0 ! ! A21 A(3,4,14) 94.1832 -DE/DX = 0.0 ! ! A22 A(5,4,10) 119.0009 -DE/DX = 0.0 ! ! A23 A(5,4,14) 97.3175 -DE/DX = 0.0 ! ! A24 A(10,4,14) 99.4831 -DE/DX = 0.0 ! ! A25 A(4,5,6) 118.5421 -DE/DX = 0.0 ! ! A26 A(4,5,11) 120.1302 -DE/DX = 0.0 ! ! A27 A(6,5,11) 119.7629 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5411 -DE/DX = 0.0 ! ! A29 A(1,6,12) 120.1316 -DE/DX = 0.0 ! ! A30 A(5,6,12) 119.7623 -DE/DX = 0.0 ! ! A31 A(1,13,14) 107.0513 -DE/DX = 0.0 ! ! A32 A(1,13,15) 88.5826 -DE/DX = 0.0 ! ! A33 A(1,13,20) 102.2612 -DE/DX = 0.0 ! ! A34 A(14,13,15) 127.2456 -DE/DX = 0.0 ! ! A35 A(14,13,20) 108.9506 -DE/DX = 0.0 ! ! A36 A(15,13,20) 116.4647 -DE/DX = 0.0 ! ! A37 A(4,14,13) 107.0496 -DE/DX = 0.0 ! ! A38 A(4,14,16) 88.587 -DE/DX = 0.0 ! ! A39 A(4,14,21) 102.2687 -DE/DX = 0.0 ! ! A40 A(13,14,16) 127.2449 -DE/DX = 0.0 ! ! A41 A(13,14,21) 108.9518 -DE/DX = 0.0 ! ! A42 A(16,14,21) 116.4586 -DE/DX = 0.0 ! ! A43 A(13,15,17) 104.0092 -DE/DX = 0.0 ! ! A44 A(14,16,18) 104.0183 -DE/DX = 0.0 ! ! A45 A(2,17,15) 101.5782 -DE/DX = 0.0 ! ! A46 A(3,18,16) 101.6089 -DE/DX = 0.0 ! ! A47 A(20,19,21) 107.2927 -DE/DX = 0.0 ! ! A48 A(20,19,22) 109.8911 -DE/DX = 0.0 ! ! A49 A(20,19,23) 109.559 -DE/DX = 0.0 ! ! A50 A(21,19,22) 109.8916 -DE/DX = 0.0 ! ! A51 A(21,19,23) 109.5621 -DE/DX = 0.0 ! ! A52 A(22,19,23) 110.5824 -DE/DX = 0.0 ! ! A53 A(13,20,19) 105.8375 -DE/DX = 0.0 ! ! A54 A(14,21,19) 105.8383 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -31.5517 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 89.2576 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -156.1692 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 172.1914 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -66.9993 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 47.5739 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 69.5111 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) -169.6796 -DE/DX = 0.0 ! ! D9 D(13,1,2,17) -55.1065 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 33.2885 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -161.006 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -171.1646 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -5.4591 -DE/DX = 0.0 ! ! D14 D(13,1,6,5) -66.0271 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) 99.6784 -DE/DX = 0.0 ! ! D16 D(2,1,13,14) -64.5628 -DE/DX = 0.0 ! ! D17 D(2,1,13,15) 64.1682 -DE/DX = 0.0 ! ! D18 D(2,1,13,20) -179.0361 -DE/DX = 0.0 ! ! D19 D(6,1,13,14) 57.1079 -DE/DX = 0.0 ! ! D20 D(6,1,13,15) -174.1611 -DE/DX = 0.0 ! ! D21 D(6,1,13,20) -57.3654 -DE/DX = 0.0 ! ! D22 D(7,1,13,14) 178.239 -DE/DX = 0.0 ! ! D23 D(7,1,13,15) -53.03 -DE/DX = 0.0 ! ! D24 D(7,1,13,20) 63.7657 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0173 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 120.189 -DE/DX = 0.0 ! ! D27 D(1,2,3,18) -124.157 -DE/DX = 0.0 ! ! D28 D(8,2,3,4) -120.1463 -DE/DX = 0.0 ! ! D29 D(8,2,3,9) 0.0255 -DE/DX = 0.0 ! ! D30 D(8,2,3,18) 115.6795 -DE/DX = 0.0 ! ! D31 D(17,2,3,4) 124.1986 -DE/DX = 0.0 ! ! D32 D(17,2,3,9) -115.6296 -DE/DX = 0.0 ! ! D33 D(17,2,3,18) 0.0244 -DE/DX = 0.0 ! ! D34 D(1,2,17,15) 35.5168 -DE/DX = 0.0 ! ! D35 D(3,2,17,15) -90.1642 -DE/DX = 0.0 ! ! D36 D(8,2,17,15) 151.8116 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 31.5239 -DE/DX = 0.0 ! ! D38 D(2,3,4,10) -172.2055 -DE/DX = 0.0 ! ! D39 D(2,3,4,14) -69.5373 -DE/DX = 0.0 ! ! D40 D(9,3,4,5) -89.291 -DE/DX = 0.0 ! ! D41 D(9,3,4,10) 66.9796 -DE/DX = 0.0 ! ! D42 D(9,3,4,14) 169.6479 -DE/DX = 0.0 ! ! D43 D(18,3,4,5) 156.1364 -DE/DX = 0.0 ! ! D44 D(18,3,4,10) -47.593 -DE/DX = 0.0 ! ! D45 D(18,3,4,14) 55.0752 -DE/DX = 0.0 ! ! D46 D(2,3,18,16) 90.1677 -DE/DX = 0.0 ! ! D47 D(4,3,18,16) -35.5085 -DE/DX = 0.0 ! ! D48 D(9,3,18,16) -151.8075 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) -33.2803 -DE/DX = 0.0 ! ! D50 D(3,4,5,11) 161.0139 -DE/DX = 0.0 ! ! D51 D(10,4,5,6) 171.1591 -DE/DX = 0.0 ! ! D52 D(10,4,5,11) 5.4532 -DE/DX = 0.0 ! ! D53 D(14,4,5,6) 66.0234 -DE/DX = 0.0 ! ! D54 D(14,4,5,11) -99.6825 -DE/DX = 0.0 ! ! D55 D(3,4,14,13) 64.5887 -DE/DX = 0.0 ! ! D56 D(3,4,14,16) -64.1429 -DE/DX = 0.0 ! ! D57 D(3,4,14,21) 179.066 -DE/DX = 0.0 ! ! D58 D(5,4,14,13) -57.0842 -DE/DX = 0.0 ! ! D59 D(5,4,14,16) 174.1843 -DE/DX = 0.0 ! ! D60 D(5,4,14,21) 57.3932 -DE/DX = 0.0 ! ! D61 D(10,4,14,13) -178.2172 -DE/DX = 0.0 ! ! D62 D(10,4,14,16) 53.0513 -DE/DX = 0.0 ! ! D63 D(10,4,14,21) -63.7399 -DE/DX = 0.0 ! ! D64 D(4,5,6,1) 0.0007 -DE/DX = 0.0 ! ! D65 D(4,5,6,12) -165.7589 -DE/DX = 0.0 ! ! D66 D(11,5,6,1) 165.7604 -DE/DX = 0.0 ! ! D67 D(11,5,6,12) 0.0008 -DE/DX = 0.0 ! ! D68 D(1,13,14,4) -0.0122 -DE/DX = 0.0 ! ! D69 D(1,13,14,16) 101.5691 -DE/DX = 0.0 ! ! D70 D(1,13,14,21) -109.9081 -DE/DX = 0.0 ! ! D71 D(15,13,14,4) -101.5894 -DE/DX = 0.0 ! ! D72 D(15,13,14,16) -0.0081 -DE/DX = 0.0 ! ! D73 D(15,13,14,21) 148.5147 -DE/DX = 0.0 ! ! D74 D(20,13,14,4) 109.8753 -DE/DX = 0.0 ! ! D75 D(20,13,14,16) -148.5433 -DE/DX = 0.0 ! ! D76 D(20,13,14,21) -0.0206 -DE/DX = 0.0 ! ! D77 D(1,13,15,17) -37.1026 -DE/DX = 0.0 ! ! D78 D(14,13,15,17) 73.3635 -DE/DX = 0.0 ! ! D79 D(20,13,15,17) -140.1045 -DE/DX = 0.0 ! ! D80 D(1,13,20,19) 123.8098 -DE/DX = 0.0 ! ! D81 D(14,13,20,19) 10.7377 -DE/DX = 0.0 ! ! D82 D(15,13,20,19) -141.6067 -DE/DX = 0.0 ! ! D83 D(4,14,16,18) 37.1007 -DE/DX = 0.0 ! ! D84 D(13,14,16,18) -73.3666 -DE/DX = 0.0 ! ! D85 D(21,14,16,18) 140.1127 -DE/DX = 0.0 ! ! D86 D(4,14,21,19) -123.7798 -DE/DX = 0.0 ! ! D87 D(13,14,21,19) -10.7056 -DE/DX = 0.0 ! ! D88 D(16,14,21,19) 141.6294 -DE/DX = 0.0 ! ! D89 D(13,15,17,2) 19.5641 -DE/DX = 0.0 ! ! D90 D(14,16,18,3) -19.5624 -DE/DX = 0.0 ! ! D91 D(21,19,20,13) -17.2738 -DE/DX = 0.0 ! ! D92 D(22,19,20,13) 102.172 -DE/DX = 0.0 ! ! D93 D(23,19,20,13) -136.1397 -DE/DX = 0.0 ! ! D94 D(20,19,21,14) 17.2613 -DE/DX = 0.0 ! ! D95 D(22,19,21,14) -102.1842 -DE/DX = 0.0 ! ! D96 D(23,19,21,14) 136.1252 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103002 -1.366470 0.286365 2 6 0 2.082919 -0.778353 -0.707612 3 6 0 2.082576 0.779303 -0.707103 4 6 0 1.102689 1.366323 0.287563 5 6 0 0.813526 0.705074 1.467063 6 6 0 0.813680 -0.706351 1.466441 7 1 0 0.964401 -2.445429 0.237354 8 1 0 3.087990 -1.139251 -0.449194 9 1 0 3.087594 1.140501 -0.448899 10 1 0 0.963771 2.445282 0.239465 11 1 0 0.370215 1.244296 2.300401 12 1 0 0.370474 -1.246394 2.299302 13 6 0 -0.755759 -0.691464 -0.890118 14 6 0 -0.755803 0.691943 -0.889718 15 1 0 -0.450625 -1.345724 -1.695273 16 1 0 -0.450593 1.346677 -1.694461 17 1 0 1.883293 -1.171007 -1.713733 18 1 0 1.882348 1.172513 -1.712890 19 6 0 -2.587459 -0.000144 0.207540 20 8 0 -1.796978 -1.144056 -0.083266 21 8 0 -1.797367 1.144048 -0.082960 22 1 0 -3.494670 -0.000210 -0.422497 23 1 0 -2.855659 -0.000357 1.267714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514631 0.000000 3 C 2.559470 1.557656 0.000000 4 C 2.732794 2.559464 1.514639 0.000000 5 C 2.401903 2.922520 2.518531 1.382782 0.000000 6 C 1.382768 2.518464 2.922595 2.401928 1.411424 7 H 1.088928 2.218824 3.541357 3.814590 3.385353 8 H 2.129050 1.098725 2.181336 3.280569 3.499538 9 H 3.280872 2.181354 1.098724 2.129135 3.005310 10 H 3.814582 3.541365 2.218828 1.088928 2.134923 11 H 3.377783 4.009065 3.491916 2.145443 1.087077 12 H 2.145444 3.491856 4.009141 3.377799 2.167289 13 C 2.301029 2.845866 3.201999 3.012516 3.157416 14 C 3.012539 3.202073 2.845588 2.301037 2.831498 15 H 2.518149 2.777810 3.450989 3.701300 3.975451 16 H 3.701148 3.450841 2.777361 2.518232 3.464807 17 H 2.155794 1.098320 2.203798 3.324541 3.844677 18 H 3.324279 2.203790 1.098322 2.155746 3.387179 19 C 3.936059 4.822399 4.822171 3.935839 3.694648 20 O 2.931890 3.946789 4.374862 3.853257 3.554930 21 O 3.853731 4.375206 3.946713 2.932068 3.067903 22 H 4.848478 5.638820 5.638645 4.848434 4.756933 23 H 4.301199 5.375569 5.375308 4.300818 3.741696 6 7 8 9 10 6 C 0.000000 7 H 2.134892 0.000000 8 H 3.004921 2.585939 0.000000 9 H 3.500010 4.223480 2.279752 0.000000 10 H 3.385379 4.890711 4.223202 2.585908 0.000000 11 H 2.167296 4.268874 4.541791 3.866984 2.458076 12 H 1.087076 2.458061 3.866601 4.542314 4.268888 13 C 2.831383 2.703060 3.894784 4.280436 3.751256 14 C 3.157529 3.751333 4.280430 3.894512 2.702996 15 H 3.464636 2.635658 3.757279 4.500417 4.485025 16 H 3.975502 4.484884 4.500233 3.756687 2.635797 17 H 3.387254 2.505045 1.746815 2.897104 4.211656 18 H 3.844519 4.211363 2.897370 1.746801 2.505077 19 C 3.694767 4.312309 5.825769 5.825650 4.311886 20 O 3.067363 3.069460 4.898657 5.404806 4.539740 21 O 3.555585 4.540298 5.405025 4.898649 3.069373 22 H 4.756953 5.128139 6.680535 6.680428 5.127995 23 H 3.741920 4.651116 6.290614 6.290514 4.650429 11 12 13 14 15 11 H 0.000000 12 H 2.490690 0.000000 13 C 3.897999 3.427644 0.000000 14 C 3.427809 3.898141 1.383408 0.000000 15 H 4.831914 4.079301 1.081405 2.212270 0.000000 16 H 4.079600 4.832009 2.212265 1.081407 2.692401 17 H 4.923044 4.289377 2.805869 3.333828 2.340521 18 H 4.289313 4.922860 3.333313 2.805066 3.432869 19 C 3.830996 3.831185 2.244526 2.244532 3.161857 20 O 4.010339 3.222569 1.392833 2.259492 2.109953 21 O 3.223178 4.011100 2.259548 1.392879 3.257642 22 H 4.888795 4.888815 2.863238 2.863349 3.563225 23 H 3.608582 3.608977 3.089247 3.089206 4.046417 16 17 18 19 20 16 H 0.000000 17 H 3.433093 0.000000 18 H 2.339505 2.343520 0.000000 19 C 3.161919 5.004980 5.004233 0.000000 20 O 3.257676 4.025362 4.643232 1.420550 0.000000 21 O 2.109927 4.643937 4.024647 1.420497 2.288104 22 H 3.563482 5.653365 5.652673 1.104527 2.074998 23 H 4.046397 5.719887 5.719120 1.093573 2.062523 21 22 23 21 O 0.000000 22 H 2.074958 0.000000 23 H 2.062515 1.806973 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 1.103002 -1.366470 0.286365 2 6 0 2.082919 -0.778353 -0.707612 3 6 0 2.082576 0.779303 -0.707103 4 6 0 1.102689 1.366323 0.287563 5 6 0 0.813526 0.705074 1.467063 6 6 0 0.813680 -0.706351 1.466441 7 1 0 0.964401 -2.445429 0.237354 8 1 0 3.087990 -1.139251 -0.449194 9 1 0 3.087594 1.140501 -0.448899 10 1 0 0.963771 2.445282 0.239465 11 1 0 0.370215 1.244296 2.300401 12 1 0 0.370474 -1.246394 2.299302 13 6 0 -0.755759 -0.691464 -0.890118 14 6 0 -0.755803 0.691943 -0.889718 15 1 0 -0.450625 -1.345724 -1.695273 16 1 0 -0.450593 1.346677 -1.694461 17 1 0 1.883293 -1.171007 -1.713733 18 1 0 1.882348 1.172513 -1.712890 19 6 0 -2.587459 -0.000144 0.207540 20 8 0 -1.796978 -1.144056 -0.083266 21 8 0 -1.797367 1.144048 -0.082960 22 1 0 -3.494670 -0.000210 -0.422497 23 1 0 -2.855659 -0.000357 1.267714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534184 0.9990675 0.9274415 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d)|C9H12O2|AMS1015|07 -Feb-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integ ral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.1030 0191,-1.36647024,0.28636452|C,2.08291852,-0.77835316,-0.70761172|C,2.0 8257568,0.77930292,-0.70710313|C,1.10268949,1.36632315,0.28756289|C,0. 81352554,0.70507352,1.46706287|C,0.81367969,-0.70635068,1.46644139|H,0 .96440084,-2.44542862,0.2373536|H,3.08799044,-1.139251,-0.44919386|H,3 .08759354,1.14050088,-0.44889875|H,0.96377147,2.44528197,0.2394647|H,0 .37021544,1.24429571,2.30040128|H,0.37047431,-1.24639439,2.29930177|C, -0.75575946,-0.69146445,-0.89011755|C,-0.75580281,0.69194348,-0.889718 48|H,-0.45062497,-1.34572397,-1.69527264|H,-0.45059274,1.34667708,-1.6 9446116|H,1.88329287,-1.17100677,-1.71373296|H,1.88234803,1.1725126,-1 .71288981|C,-2.5874586,-0.00014375,0.20753995|O,-1.7969782,-1.14405584 ,-0.08326628|O,-1.79736678,1.14404819,-0.0829604|H,-3.49467026,-0.0002 1027,-0.4224974|H,-2.85565886,-0.00035664,1.26771423||Version=EM64W-G0 9RevD.01|State=1-A|HF=-500.4905865|RMSD=4.112e-009|RMSF=6.552e-006|Dip ole=0.0502787,0.0000979,-0.4264452|Quadrupole=0.3300858,-1.7112853,1.3 811995,0.0013739,-2.0995888,-0.0002507|PG=C01 [X(C9H12O2)]||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 13:35:08 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Endo\Diels_TS_Endo_631G_withMO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.10300191,-1.36647024,0.28636452 C,0,2.08291852,-0.77835316,-0.70761172 C,0,2.08257568,0.77930292,-0.70710313 C,0,1.10268949,1.36632315,0.28756289 C,0,0.81352554,0.70507352,1.46706287 C,0,0.81367969,-0.70635068,1.46644139 H,0,0.96440084,-2.44542862,0.2373536 H,0,3.08799044,-1.139251,-0.44919386 H,0,3.08759354,1.14050088,-0.44889875 H,0,0.96377147,2.44528197,0.2394647 H,0,0.37021544,1.24429571,2.30040128 H,0,0.37047431,-1.24639439,2.29930177 C,0,-0.75575946,-0.69146445,-0.89011755 C,0,-0.75580281,0.69194348,-0.88971848 H,0,-0.45062497,-1.34572397,-1.69527264 H,0,-0.45059274,1.34667708,-1.69446116 H,0,1.88329287,-1.17100677,-1.71373296 H,0,1.88234803,1.1725126,-1.71288981 C,0,-2.5874586,-0.00014375,0.20753995 O,0,-1.7969782,-1.14405584,-0.08326628 O,0,-1.79736678,1.14404819,-0.0829604 H,0,-3.49467026,-0.00021027,-0.4224974 H,0,-2.85565886,-0.00035664,1.26771423 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.301 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5577 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0987 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0983 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0987 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3828 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0889 calculate D2E/DX2 analytically ! ! R13 R(4,14) 2.301 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0871 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.3834 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(13,20) 1.3928 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(14,21) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(15,17) 2.3405 calculate D2E/DX2 analytically ! ! R23 R(16,18) 2.3395 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.4206 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.1045 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6676 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.9474 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 94.1968 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 118.9993 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 97.3124 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 99.4876 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.826 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 108.0551 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 110.1669 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.1835 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 110.9629 calculate D2E/DX2 analytically ! ! A12 A(8,2,17) 105.3246 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.8252 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 109.1849 calculate D2E/DX2 analytically ! ! A15 A(2,3,18) 110.9621 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 108.0611 calculate D2E/DX2 analytically ! ! A17 A(4,3,18) 110.1624 calculate D2E/DX2 analytically ! ! A18 A(9,3,18) 105.3234 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 120.6714 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 115.9472 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 94.1832 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 119.0009 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 97.3175 calculate D2E/DX2 analytically ! ! A24 A(10,4,14) 99.4831 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 118.5421 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 120.1302 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 119.7629 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.5411 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.1316 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 119.7623 calculate D2E/DX2 analytically ! ! A31 A(1,13,14) 107.0513 calculate D2E/DX2 analytically ! ! A32 A(1,13,15) 88.5826 calculate D2E/DX2 analytically ! ! A33 A(1,13,20) 102.2612 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 127.2456 calculate D2E/DX2 analytically ! ! A35 A(14,13,20) 108.9506 calculate D2E/DX2 analytically ! ! A36 A(15,13,20) 116.4647 calculate D2E/DX2 analytically ! ! A37 A(4,14,13) 107.0496 calculate D2E/DX2 analytically ! ! A38 A(4,14,16) 88.587 calculate D2E/DX2 analytically ! ! A39 A(4,14,21) 102.2687 calculate D2E/DX2 analytically ! ! A40 A(13,14,16) 127.2449 calculate D2E/DX2 analytically ! ! A41 A(13,14,21) 108.9518 calculate D2E/DX2 analytically ! ! A42 A(16,14,21) 116.4586 calculate D2E/DX2 analytically ! ! A43 A(13,15,17) 104.0092 calculate D2E/DX2 analytically ! ! A44 A(14,16,18) 104.0183 calculate D2E/DX2 analytically ! ! A45 A(2,17,15) 101.5782 calculate D2E/DX2 analytically ! ! A46 A(3,18,16) 101.6089 calculate D2E/DX2 analytically ! ! A47 A(20,19,21) 107.2927 calculate D2E/DX2 analytically ! ! A48 A(20,19,22) 109.8911 calculate D2E/DX2 analytically ! ! A49 A(20,19,23) 109.559 calculate D2E/DX2 analytically ! ! A50 A(21,19,22) 109.8916 calculate D2E/DX2 analytically ! ! A51 A(21,19,23) 109.5621 calculate D2E/DX2 analytically ! ! A52 A(22,19,23) 110.5824 calculate D2E/DX2 analytically ! ! A53 A(13,20,19) 105.8375 calculate D2E/DX2 analytically ! ! A54 A(14,21,19) 105.8383 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -31.5517 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 89.2576 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -156.1692 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 172.1914 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -66.9993 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) 47.5739 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) 69.5111 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) -169.6796 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,17) -55.1065 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 33.2885 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -161.006 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -171.1646 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) -5.4591 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,5) -66.0271 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,12) 99.6784 calculate D2E/DX2 analytically ! ! D16 D(2,1,13,14) -64.5628 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,15) 64.1682 calculate D2E/DX2 analytically ! ! D18 D(2,1,13,20) -179.0361 calculate D2E/DX2 analytically ! ! D19 D(6,1,13,14) 57.1079 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,15) -174.1611 calculate D2E/DX2 analytically ! ! D21 D(6,1,13,20) -57.3654 calculate D2E/DX2 analytically ! ! D22 D(7,1,13,14) 178.239 calculate D2E/DX2 analytically ! ! D23 D(7,1,13,15) -53.03 calculate D2E/DX2 analytically ! ! D24 D(7,1,13,20) 63.7657 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0173 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) 120.189 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,18) -124.157 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,4) -120.1463 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,9) 0.0255 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,18) 115.6795 calculate D2E/DX2 analytically ! ! D31 D(17,2,3,4) 124.1986 calculate D2E/DX2 analytically ! ! D32 D(17,2,3,9) -115.6296 calculate D2E/DX2 analytically ! ! D33 D(17,2,3,18) 0.0244 calculate D2E/DX2 analytically ! ! D34 D(1,2,17,15) 35.5168 calculate D2E/DX2 analytically ! ! D35 D(3,2,17,15) -90.1642 calculate D2E/DX2 analytically ! ! D36 D(8,2,17,15) 151.8116 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) 31.5239 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,10) -172.2055 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,14) -69.5373 calculate D2E/DX2 analytically ! ! D40 D(9,3,4,5) -89.291 calculate D2E/DX2 analytically ! ! D41 D(9,3,4,10) 66.9796 calculate D2E/DX2 analytically ! ! D42 D(9,3,4,14) 169.6479 calculate D2E/DX2 analytically ! ! D43 D(18,3,4,5) 156.1364 calculate D2E/DX2 analytically ! ! D44 D(18,3,4,10) -47.593 calculate D2E/DX2 analytically ! ! D45 D(18,3,4,14) 55.0752 calculate D2E/DX2 analytically ! ! D46 D(2,3,18,16) 90.1677 calculate D2E/DX2 analytically ! ! D47 D(4,3,18,16) -35.5085 calculate D2E/DX2 analytically ! ! D48 D(9,3,18,16) -151.8075 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) -33.2803 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,11) 161.0139 calculate D2E/DX2 analytically ! ! D51 D(10,4,5,6) 171.1591 calculate D2E/DX2 analytically ! ! D52 D(10,4,5,11) 5.4532 calculate D2E/DX2 analytically ! ! D53 D(14,4,5,6) 66.0234 calculate D2E/DX2 analytically ! ! D54 D(14,4,5,11) -99.6825 calculate D2E/DX2 analytically ! ! D55 D(3,4,14,13) 64.5887 calculate D2E/DX2 analytically ! ! D56 D(3,4,14,16) -64.1429 calculate D2E/DX2 analytically ! ! D57 D(3,4,14,21) 179.066 calculate D2E/DX2 analytically ! ! D58 D(5,4,14,13) -57.0842 calculate D2E/DX2 analytically ! ! D59 D(5,4,14,16) 174.1843 calculate D2E/DX2 analytically ! ! D60 D(5,4,14,21) 57.3932 calculate D2E/DX2 analytically ! ! D61 D(10,4,14,13) -178.2172 calculate D2E/DX2 analytically ! ! D62 D(10,4,14,16) 53.0513 calculate D2E/DX2 analytically ! ! D63 D(10,4,14,21) -63.7399 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,1) 0.0007 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,12) -165.7589 calculate D2E/DX2 analytically ! ! D66 D(11,5,6,1) 165.7604 calculate D2E/DX2 analytically ! ! D67 D(11,5,6,12) 0.0008 calculate D2E/DX2 analytically ! ! D68 D(1,13,14,4) -0.0122 calculate D2E/DX2 analytically ! ! D69 D(1,13,14,16) 101.5691 calculate D2E/DX2 analytically ! ! D70 D(1,13,14,21) -109.9081 calculate D2E/DX2 analytically ! ! D71 D(15,13,14,4) -101.5894 calculate D2E/DX2 analytically ! ! D72 D(15,13,14,16) -0.0081 calculate D2E/DX2 analytically ! ! D73 D(15,13,14,21) 148.5147 calculate D2E/DX2 analytically ! ! D74 D(20,13,14,4) 109.8753 calculate D2E/DX2 analytically ! ! D75 D(20,13,14,16) -148.5433 calculate D2E/DX2 analytically ! ! D76 D(20,13,14,21) -0.0206 calculate D2E/DX2 analytically ! ! D77 D(1,13,15,17) -37.1026 calculate D2E/DX2 analytically ! ! D78 D(14,13,15,17) 73.3635 calculate D2E/DX2 analytically ! ! D79 D(20,13,15,17) -140.1045 calculate D2E/DX2 analytically ! ! D80 D(1,13,20,19) 123.8098 calculate D2E/DX2 analytically ! ! D81 D(14,13,20,19) 10.7377 calculate D2E/DX2 analytically ! ! D82 D(15,13,20,19) -141.6067 calculate D2E/DX2 analytically ! ! D83 D(4,14,16,18) 37.1007 calculate D2E/DX2 analytically ! ! D84 D(13,14,16,18) -73.3666 calculate D2E/DX2 analytically ! ! D85 D(21,14,16,18) 140.1127 calculate D2E/DX2 analytically ! ! D86 D(4,14,21,19) -123.7798 calculate D2E/DX2 analytically ! ! D87 D(13,14,21,19) -10.7056 calculate D2E/DX2 analytically ! ! D88 D(16,14,21,19) 141.6294 calculate D2E/DX2 analytically ! ! D89 D(13,15,17,2) 19.5641 calculate D2E/DX2 analytically ! ! D90 D(14,16,18,3) -19.5624 calculate D2E/DX2 analytically ! ! D91 D(21,19,20,13) -17.2738 calculate D2E/DX2 analytically ! ! D92 D(22,19,20,13) 102.172 calculate D2E/DX2 analytically ! ! D93 D(23,19,20,13) -136.1397 calculate D2E/DX2 analytically ! ! D94 D(20,19,21,14) 17.2613 calculate D2E/DX2 analytically ! ! D95 D(22,19,21,14) -102.1842 calculate D2E/DX2 analytically ! ! D96 D(23,19,21,14) 136.1252 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 1.103002 -1.366470 0.286365 2 6 0 2.082919 -0.778353 -0.707612 3 6 0 2.082576 0.779303 -0.707103 4 6 0 1.102689 1.366323 0.287563 5 6 0 0.813526 0.705074 1.467063 6 6 0 0.813680 -0.706351 1.466441 7 1 0 0.964401 -2.445429 0.237354 8 1 0 3.087990 -1.139251 -0.449194 9 1 0 3.087594 1.140501 -0.448899 10 1 0 0.963771 2.445282 0.239465 11 1 0 0.370215 1.244296 2.300401 12 1 0 0.370474 -1.246394 2.299302 13 6 0 -0.755759 -0.691464 -0.890118 14 6 0 -0.755803 0.691943 -0.889718 15 1 0 -0.450625 -1.345724 -1.695273 16 1 0 -0.450593 1.346677 -1.694461 17 1 0 1.883293 -1.171007 -1.713733 18 1 0 1.882348 1.172513 -1.712890 19 6 0 -2.587459 -0.000144 0.207540 20 8 0 -1.796978 -1.144056 -0.083266 21 8 0 -1.797367 1.144048 -0.082960 22 1 0 -3.494670 -0.000210 -0.422497 23 1 0 -2.855659 -0.000357 1.267714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514631 0.000000 3 C 2.559470 1.557656 0.000000 4 C 2.732794 2.559464 1.514639 0.000000 5 C 2.401903 2.922520 2.518531 1.382782 0.000000 6 C 1.382768 2.518464 2.922595 2.401928 1.411424 7 H 1.088928 2.218824 3.541357 3.814590 3.385353 8 H 2.129050 1.098725 2.181336 3.280569 3.499538 9 H 3.280872 2.181354 1.098724 2.129135 3.005310 10 H 3.814582 3.541365 2.218828 1.088928 2.134923 11 H 3.377783 4.009065 3.491916 2.145443 1.087077 12 H 2.145444 3.491856 4.009141 3.377799 2.167289 13 C 2.301029 2.845866 3.201999 3.012516 3.157416 14 C 3.012539 3.202073 2.845588 2.301037 2.831498 15 H 2.518149 2.777810 3.450989 3.701300 3.975451 16 H 3.701148 3.450841 2.777361 2.518232 3.464807 17 H 2.155794 1.098320 2.203798 3.324541 3.844677 18 H 3.324279 2.203790 1.098322 2.155746 3.387179 19 C 3.936059 4.822399 4.822171 3.935839 3.694648 20 O 2.931890 3.946789 4.374862 3.853257 3.554930 21 O 3.853731 4.375206 3.946713 2.932068 3.067903 22 H 4.848478 5.638820 5.638645 4.848434 4.756933 23 H 4.301199 5.375569 5.375308 4.300818 3.741696 6 7 8 9 10 6 C 0.000000 7 H 2.134892 0.000000 8 H 3.004921 2.585939 0.000000 9 H 3.500010 4.223480 2.279752 0.000000 10 H 3.385379 4.890711 4.223202 2.585908 0.000000 11 H 2.167296 4.268874 4.541791 3.866984 2.458076 12 H 1.087076 2.458061 3.866601 4.542314 4.268888 13 C 2.831383 2.703060 3.894784 4.280436 3.751256 14 C 3.157529 3.751333 4.280430 3.894512 2.702996 15 H 3.464636 2.635658 3.757279 4.500417 4.485025 16 H 3.975502 4.484884 4.500233 3.756687 2.635797 17 H 3.387254 2.505045 1.746815 2.897104 4.211656 18 H 3.844519 4.211363 2.897370 1.746801 2.505077 19 C 3.694767 4.312309 5.825769 5.825650 4.311886 20 O 3.067363 3.069460 4.898657 5.404806 4.539740 21 O 3.555585 4.540298 5.405025 4.898649 3.069373 22 H 4.756953 5.128139 6.680535 6.680428 5.127995 23 H 3.741920 4.651116 6.290614 6.290514 4.650429 11 12 13 14 15 11 H 0.000000 12 H 2.490690 0.000000 13 C 3.897999 3.427644 0.000000 14 C 3.427809 3.898141 1.383408 0.000000 15 H 4.831914 4.079301 1.081405 2.212270 0.000000 16 H 4.079600 4.832009 2.212265 1.081407 2.692401 17 H 4.923044 4.289377 2.805869 3.333828 2.340521 18 H 4.289313 4.922860 3.333313 2.805066 3.432869 19 C 3.830996 3.831185 2.244526 2.244532 3.161857 20 O 4.010339 3.222569 1.392833 2.259492 2.109953 21 O 3.223178 4.011100 2.259548 1.392879 3.257642 22 H 4.888795 4.888815 2.863238 2.863349 3.563225 23 H 3.608582 3.608977 3.089247 3.089206 4.046417 16 17 18 19 20 16 H 0.000000 17 H 3.433093 0.000000 18 H 2.339505 2.343520 0.000000 19 C 3.161919 5.004980 5.004233 0.000000 20 O 3.257676 4.025362 4.643232 1.420550 0.000000 21 O 2.109927 4.643937 4.024647 1.420497 2.288104 22 H 3.563482 5.653365 5.652673 1.104527 2.074998 23 H 4.046397 5.719887 5.719120 1.093573 2.062523 21 22 23 21 O 0.000000 22 H 2.074958 0.000000 23 H 2.062515 1.806973 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 1.103002 -1.366470 0.286365 2 6 0 2.082919 -0.778353 -0.707612 3 6 0 2.082576 0.779303 -0.707103 4 6 0 1.102689 1.366323 0.287563 5 6 0 0.813526 0.705074 1.467063 6 6 0 0.813680 -0.706351 1.466441 7 1 0 0.964401 -2.445429 0.237354 8 1 0 3.087990 -1.139251 -0.449194 9 1 0 3.087594 1.140501 -0.448899 10 1 0 0.963771 2.445282 0.239465 11 1 0 0.370215 1.244296 2.300401 12 1 0 0.370474 -1.246394 2.299302 13 6 0 -0.755759 -0.691464 -0.890118 14 6 0 -0.755803 0.691943 -0.889718 15 1 0 -0.450625 -1.345724 -1.695273 16 1 0 -0.450593 1.346677 -1.694461 17 1 0 1.883293 -1.171007 -1.713733 18 1 0 1.882348 1.172513 -1.712890 19 6 0 -2.587459 -0.000144 0.207540 20 8 0 -1.796978 -1.144056 -0.083266 21 8 0 -1.797367 1.144048 -0.082960 22 1 0 -3.494670 -0.000210 -0.422497 23 1 0 -2.855659 -0.000357 1.267714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534184 0.9990675 0.9274415 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.084371536027 -2.582254522869 0.541150516975 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 2.084371536027 -2.582254522869 0.541150516975 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 2.084371536027 -2.582254522869 0.541150516975 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.084371536027 -2.582254522869 0.541150516975 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.936145560801 -1.470874305611 -1.337192359220 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.936145560801 -1.470874305611 -1.337192359220 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.936145560801 -1.470874305611 -1.337192359220 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.936145560801 -1.470874305611 -1.337192359220 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.935497683938 1.472669094813 -1.336231263406 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 3.935497683938 1.472669094813 -1.336231263406 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 3.935497683938 1.472669094813 -1.336231263406 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.935497683938 1.472669094813 -1.336231263406 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.083781142251 2.581976561991 0.543415108081 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 2.083781142251 2.581976561991 0.543415108081 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 2.083781142251 2.581976561991 0.543415108081 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.083781142251 2.581976561991 0.543415108081 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.537340470588 1.332395855233 2.772347044025 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.537340470588 1.332395855233 2.772347044025 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.537340470588 1.332395855233 2.772347044025 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.537340470588 1.332395855233 2.772347044025 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.537631774731 -1.334809340094 2.771172617028 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.537631774731 -1.334809340094 2.771172617028 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.537631774731 -1.334809340094 2.771172617028 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.537631774731 -1.334809340094 2.771172617028 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.822453474189 -4.621190370132 0.448533300654 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.822453474189 -4.621190370132 0.448533300654 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.835456234186 -2.152872383124 -0.848853375974 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.835456234186 -2.152872383124 -0.848853375974 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.834706197264 2.155234321006 -0.848295698895 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 5.834706197264 2.155234321006 -0.848295698895 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.821264127342 4.620913240171 0.452522701494 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 1.821264127342 4.620913240171 0.452522701494 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.699605788553 2.351378118209 4.347128414940 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.699605788553 2.351378118209 4.347128414940 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.700094987004 -2.355344052680 4.345050642159 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 0.700094987004 -2.355344052680 4.345050642159 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.428178401028 -1.306678445423 -1.682078395575 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 -1.428178401028 -1.306678445423 -1.682078395575 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 -1.428178401028 -1.306678445423 -1.682078395575 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.428178401028 -1.306678445423 -1.682078395575 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -1.428260323459 1.307583672339 -1.681324262567 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 C14 Shell 42 SP 3 bf 119 - 122 -1.428260323459 1.307583672339 -1.681324262567 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 C14 Shell 43 SP 1 bf 123 - 126 -1.428260323459 1.307583672339 -1.681324262567 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -1.428260323459 1.307583672339 -1.681324262567 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -0.851557779904 -2.543049757438 -3.203601010174 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -0.851557779904 -2.543049757438 -3.203601010174 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -0.851496879487 2.544850866956 -3.202067535212 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 -0.851496879487 2.544850866956 -3.202067535212 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 3.558907753998 -2.212882094004 -3.238485959299 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 3.558907753998 -2.212882094004 -3.238485959299 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 3.557122260409 2.215727702407 -3.236892636711 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 3.557122260409 2.215727702407 -3.236892636711 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -4.889588134871 -0.000271656140 0.392193667133 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 C19 Shell 54 SP 3 bf 142 - 145 -4.889588134871 -0.000271656140 0.392193667133 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 C19 Shell 55 SP 1 bf 146 - 149 -4.889588134871 -0.000271656140 0.392193667133 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -4.889588134871 -0.000271656140 0.392193667133 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.395796663139 -2.161952224735 -0.157350465304 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 -3.395796663139 -2.161952224735 -0.157350465304 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 -3.395796663139 -2.161952224735 -0.157350465304 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.395796663139 -2.161952224735 -0.157350465304 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 -3.396530977556 2.161937755516 -0.156772435875 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 62 SP 3 bf 172 - 175 -3.396530977556 2.161937755516 -0.156772435875 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 63 SP 1 bf 176 - 179 -3.396530977556 2.161937755516 -0.156772435875 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 -3.396530977556 2.161937755516 -0.156772435875 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.603969716831 -0.000397362561 -0.798404377856 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 -6.603969716831 -0.000397362561 -0.798404377856 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.396413175039 -0.000673960480 2.395632709462 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 -5.396413175039 -0.000673960480 2.395632709462 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 649.1469497129 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Endo\Diels_TS_Endo_631G_withMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586527 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0093 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= 1.28D+02 6.57D+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= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.22D-10 2.85D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.85D-13 1.03D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.42D-16 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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 -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40848 -0.39751 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24790 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43553 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85911 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89725 0.90401 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05345 1.07611 1.12043 1.12967 1.14033 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20297 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31433 1.32932 1.39991 1.41504 1.44141 Alpha virt. eigenvalues -- 1.46301 1.48672 1.53313 1.56386 1.58411 Alpha virt. eigenvalues -- 1.62901 1.64402 1.67987 1.73241 1.74686 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85801 1.87089 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02325 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09881 2.11357 2.18124 2.18373 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27822 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41460 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48234 2.51089 2.55042 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67412 2.69190 2.70150 2.75475 Alpha virt. eigenvalues -- 2.76760 2.80345 2.88867 2.89675 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01189 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22313 4.28836 4.36077 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50901 4.60326 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 -0.00001 0.00003 -0.00009 -0.00025 2 2S 0.00009 -0.00010 0.00008 -0.00040 -0.00093 3 2PX 0.00002 -0.00004 -0.00004 0.00006 0.00005 4 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 5 2PZ -0.00002 0.00003 0.00002 -0.00002 -0.00005 6 3S -0.00081 0.00065 -0.00054 0.00142 0.00418 7 3PX -0.00002 0.00014 0.00018 -0.00077 -0.00117 8 3PY -0.00035 0.00025 -0.00037 0.00027 0.00133 9 3PZ 0.00012 -0.00030 -0.00029 -0.00005 0.00027 10 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 11 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 13 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 14 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 15 4YZ 0.00001 -0.00002 -0.00002 0.00000 -0.00001 16 2 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 17 2S -0.00010 0.00008 -0.00005 -0.00009 -0.00007 18 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 19 2PY 0.00000 0.00002 -0.00004 -0.00003 0.00001 20 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 21 3S 0.00077 -0.00057 0.00003 0.00021 -0.00052 22 3PX -0.00040 0.00024 -0.00022 -0.00031 -0.00031 23 3PY 0.00016 0.00005 0.00017 -0.00004 -0.00019 24 3PZ 0.00011 -0.00013 0.00006 -0.00028 -0.00052 25 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 26 4YY -0.00001 0.00002 -0.00003 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172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00029 0.00001 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 178 3PY 0.00006 -0.00002 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 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 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 171 172 173 174 175 171 21 O 1S 2.07561 172 2S -0.04155 0.50274 173 2PX 0.00000 0.00000 0.61891 174 2PY 0.00000 0.00000 0.00000 0.66747 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.74393 176 3S -0.04121 0.45390 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.18661 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.21360 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.24770 180 4XX -0.00054 -0.00044 0.00000 0.00000 0.00000 181 4YY -0.00042 -0.00460 0.00000 0.00000 0.00000 182 4ZZ -0.00043 -0.00427 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 0.00000 -0.00004 -0.00022 -0.00003 -0.00004 187 2S 0.00001 -0.00042 -0.00591 -0.00110 -0.00125 188 23 H 1S 0.00000 -0.00006 0.00000 -0.00004 -0.00019 189 2S 0.00008 -0.00109 0.00071 -0.00113 -0.00457 176 177 178 179 180 176 3S 0.76067 177 3PX 0.00000 0.23555 178 3PY 0.00000 0.00000 0.27447 179 3PZ 0.00000 0.00000 0.00000 0.33567 180 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 181 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 182 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00001 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 -0.00132 -0.00548 -0.00051 -0.00094 0.00008 187 2S 0.00071 -0.02469 -0.00360 -0.00543 0.00050 188 23 H 1S -0.00220 0.00067 -0.00045 -0.00420 0.00001 189 2S -0.00660 0.00501 -0.00347 -0.01726 -0.00005 181 182 183 184 185 181 4YY 0.00293 182 4ZZ -0.00010 0.00115 183 4XY 0.00000 0.00000 0.00154 184 4XZ 0.00000 0.00000 0.00000 0.00055 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 186 187 188 189 186 22 H 1S 0.22403 187 2S 0.12518 0.21156 188 23 H 1S -0.00071 -0.01252 0.22384 189 2S -0.01130 -0.04313 0.11188 0.15548 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70375 3 2PX 0.60226 4 2PY 0.72571 5 2PZ 0.69720 6 3S 0.58679 7 3PX 0.33970 8 3PY 0.24542 9 3PZ 0.24619 10 4XX -0.01606 11 4YY 0.01165 12 4ZZ -0.00554 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00693 16 2 C 1S 1.99218 17 2S 0.68146 18 2PX 0.70886 19 2PY 0.68425 20 2PZ 0.71025 21 3S 0.58576 22 3PX 0.31163 23 3PY 0.27240 24 3PZ 0.30477 25 4XX 0.00442 26 4YY -0.00230 27 4ZZ 0.00463 28 4XY 0.00713 29 4XZ 0.00535 30 4YZ 0.00751 31 3 C 1S 1.99218 32 2S 0.68146 33 2PX 0.70887 34 2PY 0.68426 35 2PZ 0.71023 36 3S 0.58576 37 3PX 0.31161 38 3PY 0.27244 39 3PZ 0.30473 40 4XX 0.00442 41 4YY -0.00230 42 4ZZ 0.00461 43 4XY 0.00713 44 4XZ 0.00536 45 4YZ 0.00752 46 4 C 1S 1.99262 47 2S 0.70375 48 2PX 0.60225 49 2PY 0.72577 50 2PZ 0.69714 51 3S 0.58679 52 3PX 0.33971 53 3PY 0.24543 54 3PZ 0.24617 55 4XX -0.01606 56 4YY 0.01166 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00783 60 4YZ 0.00693 61 5 C 1S 1.99196 62 2S 0.70788 63 2PX 0.60696 64 2PY 0.74879 65 2PZ 0.72128 66 3S 0.49775 67 3PX 0.40281 68 3PY 0.19999 69 3PZ 0.21536 70 4XX -0.01975 71 4YY 0.00166 72 4ZZ 0.00313 73 4XY 0.00646 74 4XZ 0.00532 75 4YZ 0.01200 76 6 C 1S 1.99196 77 2S 0.70788 78 2PX 0.60697 79 2PY 0.74878 80 2PZ 0.72129 81 3S 0.49774 82 3PX 0.40281 83 3PY 0.20004 84 3PZ 0.21529 85 4XX -0.01975 86 4YY 0.00166 87 4ZZ 0.00312 88 4XY 0.00646 89 4XZ 0.00532 90 4YZ 0.01200 91 7 H 1S 0.53316 92 2S 0.34212 93 8 H 1S 0.52925 94 2S 0.32172 95 9 H 1S 0.52925 96 2S 0.32173 97 10 H 1S 0.53316 98 2S 0.34211 99 11 H 1S 0.53326 100 2S 0.34345 101 12 H 1S 0.53326 102 2S 0.34344 103 13 C 1S 1.99220 104 2S 0.70367 105 2PX 0.60645 106 2PY 0.75454 107 2PZ 0.64396 108 3S 0.48907 109 3PX 0.27376 110 3PY 0.17607 111 3PZ 0.24776 112 4XX -0.00674 113 4YY 0.00491 114 4ZZ -0.00146 115 4XY 0.01211 116 4XZ 0.01183 117 4YZ 0.01347 118 14 C 1S 1.99220 119 2S 0.70368 120 2PX 0.60643 121 2PY 0.75460 122 2PZ 0.64388 123 3S 0.48908 124 3PX 0.27369 125 3PY 0.17608 126 3PZ 0.24782 127 4XX -0.00673 128 4YY 0.00492 129 4ZZ -0.00148 130 4XY 0.01211 131 4XZ 0.01183 132 4YZ 0.01347 133 15 H 1S 0.52886 134 2S 0.31107 135 16 H 1S 0.52886 136 2S 0.31108 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.53342 140 2S 0.33924 141 19 C 1S 1.99194 142 2S 0.71161 143 2PX 0.67633 144 2PY 0.53364 145 2PZ 0.77481 146 3S 0.44897 147 3PX 0.18880 148 3PY 0.10122 149 3PZ 0.28845 150 4XX 0.00762 151 4YY 0.00402 152 4ZZ 0.01050 153 4XY 0.02513 154 4XZ 0.01632 155 4YZ 0.01270 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90463 159 2PY 0.96626 160 2PZ 1.04399 161 3S 1.01131 162 3PX 0.48633 163 3PY 0.56112 164 3PZ 0.60063 165 4XX 0.00298 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 O 1S 1.99235 172 2S 0.89848 173 2PX 0.90461 174 2PY 0.96622 175 2PZ 1.04406 176 3S 1.01130 177 3PX 0.48632 178 3PY 0.56107 179 3PZ 0.60070 180 4XX 0.00299 181 4YY -0.00141 182 4ZZ -0.00756 183 4XY 0.00877 184 4XZ 0.00462 185 4YZ 0.00583 186 22 H 1S 0.54065 187 2S 0.33333 188 23 H 1S 0.54105 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996766 0.371237 -0.035086 -0.023077 -0.040453 0.567542 2 C 0.371237 5.075065 0.329154 -0.035092 -0.030115 -0.024797 3 C -0.035086 0.329154 5.075088 0.371237 -0.024795 -0.030119 4 C -0.023077 -0.035092 0.371237 4.996728 0.567557 -0.040445 5 C -0.040453 -0.030115 -0.024795 0.567557 4.863723 0.513853 6 C 0.567542 -0.024797 -0.030119 -0.040445 0.513853 4.863742 7 H 0.361728 -0.053191 0.005215 0.000197 0.007059 -0.038392 8 H -0.034296 0.368644 -0.035156 0.002204 0.001829 -0.005809 9 H 0.002207 -0.035152 0.368635 -0.034285 -0.005801 0.001826 10 H 0.000197 0.005215 -0.053192 0.361729 -0.038389 0.007058 11 H 0.005863 -0.000116 0.005622 -0.049078 0.366954 -0.050073 12 H -0.049076 0.005622 -0.000116 0.005862 -0.050069 0.366955 13 C 0.108691 -0.016329 -0.008676 -0.005101 -0.027141 -0.014286 14 C -0.005098 -0.008676 -0.016334 0.108687 -0.014272 -0.027139 15 H -0.025386 -0.002064 0.000177 0.001567 0.001155 -0.000242 16 H 0.001566 0.000177 -0.002068 -0.025382 -0.000240 0.001155 17 H -0.037701 0.356916 -0.028746 0.001630 0.000899 0.003490 18 H 0.001627 -0.028746 0.356909 -0.037717 0.003488 0.000899 19 C 0.001062 0.000003 0.000003 0.001061 0.002094 0.002093 20 O -0.020449 0.000367 0.000172 -0.000064 0.002497 0.001628 21 O -0.000062 0.000172 0.000367 -0.020442 0.001622 0.002492 22 H -0.000104 0.000003 0.000003 -0.000104 0.000173 0.000173 23 H 0.000223 -0.000003 -0.000003 0.000223 -0.000026 -0.000027 7 8 9 10 11 12 1 C 0.361728 -0.034296 0.002207 0.000197 0.005863 -0.049076 2 C -0.053191 0.368644 -0.035152 0.005215 -0.000116 0.005622 3 C 0.005215 -0.035156 0.368635 -0.053192 0.005622 -0.000116 4 C 0.000197 0.002204 -0.034285 0.361729 -0.049078 0.005862 5 C 0.007059 0.001829 -0.005801 -0.038389 0.366954 -0.050069 6 C -0.038392 -0.005809 0.001826 0.007058 -0.050073 0.366955 7 H 0.610163 -0.000541 -0.000109 -0.000003 -0.000146 -0.007911 8 H -0.000541 0.601475 -0.010679 -0.000109 -0.000002 -0.000064 9 H -0.000109 -0.010679 0.601479 -0.000544 -0.000064 -0.000002 10 H -0.000003 -0.000109 -0.000544 0.610150 -0.007911 -0.000146 11 H -0.000146 -0.000002 -0.000064 -0.007911 0.612041 -0.007056 12 H -0.007911 -0.000064 -0.000002 -0.000146 -0.007056 0.612032 13 C -0.008923 0.002106 0.000388 0.000944 0.000247 0.000046 14 C 0.000944 0.000388 0.002107 -0.008924 0.000047 0.000247 15 H 0.000007 -0.000275 0.000014 -0.000045 0.000012 -0.000105 16 H -0.000045 0.000014 -0.000275 0.000007 -0.000105 0.000012 17 H -0.001213 -0.043447 0.004710 -0.000165 0.000016 -0.000185 18 H -0.000165 0.004713 -0.043451 -0.001209 -0.000185 0.000016 19 C -0.000074 0.000000 0.000000 -0.000074 0.000109 0.000109 20 O 0.000694 -0.000024 -0.000001 -0.000014 -0.000013 0.000455 21 O -0.000014 -0.000001 -0.000024 0.000694 0.000454 -0.000013 22 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000002 23 H 0.000003 0.000000 0.000000 0.000003 0.000088 0.000088 13 14 15 16 17 18 1 C 0.108691 -0.005098 -0.025386 0.001566 -0.037701 0.001627 2 C -0.016329 -0.008676 -0.002064 0.000177 0.356916 -0.028746 3 C -0.008676 -0.016334 0.000177 -0.002068 -0.028746 0.356909 4 C -0.005101 0.108687 0.001567 -0.025382 0.001630 -0.037717 5 C -0.027141 -0.014272 0.001155 -0.000240 0.000899 0.003488 6 C -0.014286 -0.027139 -0.000242 0.001155 0.003490 0.000899 7 H -0.008923 0.000944 0.000007 -0.000045 -0.001213 -0.000165 8 H 0.002106 0.000388 -0.000275 0.000014 -0.043447 0.004713 9 H 0.000388 0.002107 0.000014 -0.000275 0.004710 -0.043451 10 H 0.000944 -0.008924 -0.000045 0.000007 -0.000165 -0.001209 11 H 0.000247 0.000047 0.000012 -0.000105 0.000016 -0.000185 12 H 0.000046 0.000247 -0.000105 0.000012 -0.000185 0.000016 13 C 4.925832 0.511373 0.363423 -0.045546 -0.005282 0.000464 14 C 0.511373 4.925836 -0.045556 0.363397 0.000463 -0.005295 15 H 0.363423 -0.045556 0.566949 -0.000242 0.007905 -0.000511 16 H -0.045546 0.363397 -0.000242 0.566959 -0.000510 0.007919 17 H -0.005282 0.000463 0.007905 -0.000510 0.625231 -0.011487 18 H 0.000464 -0.005295 -0.000511 0.007919 -0.011487 0.625261 19 C -0.062513 -0.062518 0.005511 0.005512 -0.000011 -0.000011 20 O 0.232645 -0.040898 -0.034864 0.002096 0.000142 -0.000004 21 O -0.040897 0.232663 0.002094 -0.034868 -0.000004 0.000142 22 H 0.005050 0.005055 0.000721 0.000721 0.000001 0.000001 23 H 0.005089 0.005083 -0.000316 -0.000316 -0.000001 -0.000001 19 20 21 22 23 1 C 0.001062 -0.020449 -0.000062 -0.000104 0.000223 2 C 0.000003 0.000367 0.000172 0.000003 -0.000003 3 C 0.000003 0.000172 0.000367 0.000003 -0.000003 4 C 0.001061 -0.000064 -0.020442 -0.000104 0.000223 5 C 0.002094 0.002497 0.001622 0.000173 -0.000026 6 C 0.002093 0.001628 0.002492 0.000173 -0.000027 7 H -0.000074 0.000694 -0.000014 0.000000 0.000003 8 H 0.000000 -0.000024 -0.000001 0.000000 0.000000 9 H 0.000000 -0.000001 -0.000024 0.000000 0.000000 10 H -0.000074 -0.000014 0.000694 0.000000 0.000003 11 H 0.000109 -0.000013 0.000454 0.000002 0.000088 12 H 0.000109 0.000455 -0.000013 0.000002 0.000088 13 C -0.062513 0.232645 -0.040897 0.005050 0.005089 14 C -0.062518 -0.040898 0.232663 0.005055 0.005083 15 H 0.005511 -0.034864 0.002094 0.000721 -0.000316 16 H 0.005512 0.002096 -0.034868 0.000721 -0.000316 17 H -0.000011 0.000142 -0.000004 0.000001 -0.000001 18 H -0.000011 -0.000004 0.000142 0.000001 -0.000001 19 C 4.653405 0.265665 0.265674 0.344923 0.370048 20 O 0.265665 8.198859 -0.046014 -0.050461 -0.034084 21 O 0.265674 -0.046014 8.198863 -0.050475 -0.034083 22 H 0.344923 -0.050461 -0.050475 0.685950 -0.067649 23 H 0.370048 -0.034084 -0.034083 -0.067649 0.603084 Mulliken charges: 1 1 C -0.147921 2 C -0.278293 3 C -0.278292 4 C -0.147895 5 C -0.101598 6 C -0.101579 7 H 0.124717 8 H 0.149030 9 H 0.149019 10 H 0.124727 11 H 0.123296 12 H 0.123299 13 C 0.078398 14 C 0.078420 15 H 0.160071 16 H 0.160062 17 H 0.127349 18 H 0.127342 19 C 0.207926 20 O -0.478331 21 O -0.478341 22 H 0.126017 23 H 0.152576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023204 2 C -0.001913 3 C -0.001931 4 C -0.023168 5 C 0.021697 6 C 0.021720 13 C 0.238469 14 C 0.238483 19 C 0.486519 20 O -0.478331 21 O -0.478341 APT charges: 1 1 C 0.096418 2 C 0.094275 3 C 0.094293 4 C 0.096333 5 C -0.068026 6 C -0.068078 7 H -0.023362 8 H -0.051921 9 H -0.051916 10 H -0.023341 11 H 0.007984 12 H 0.007985 13 C 0.311474 14 C 0.311652 15 H 0.010268 16 H 0.010272 17 H -0.045907 18 H -0.045916 19 C 0.812939 20 O -0.647084 21 O -0.647195 22 H -0.128396 23 H -0.052751 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073056 2 C -0.003553 3 C -0.003538 4 C 0.072992 5 C -0.060042 6 C -0.060093 13 C 0.321742 14 C 0.321924 19 C 0.631793 20 O -0.647084 21 O -0.647195 Electronic spatial extent (au): = 1485.1550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1278 Y= 0.0003 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5574 YY= -66.3032 ZZ= -62.1437 XY= 0.0018 XZ= -2.8240 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3017 ZZ= 1.8578 XY= 0.0018 XZ= -2.8240 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7693 YYY= 0.0021 ZZZ= -0.9043 XYY= 4.0802 XXY= -0.0035 XXZ= 0.4500 XZZ= -11.0203 YZZ= -0.0027 YYZ= -2.8055 XYZ= 0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8828 YYYY= -453.5195 ZZZZ= -374.8196 XXXY= 0.0189 XXXZ= -18.8556 YYYX= -0.0011 YYYZ= -0.0002 ZZZX= -10.3942 ZZZY= 0.0045 XXYY= -281.2176 XXZZ= -255.2250 YYZZ= -134.5006 XXYZ= 0.0004 YYXZ= -1.1855 ZZXY= 0.0005 N-N= 6.491469497129D+02 E-N=-2.463401637473D+03 KE= 4.958692594779D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026204 2 O -19.168146 29.026415 3 O -10.286020 15.888300 4 O -10.237378 15.880867 5 O -10.236771 15.892190 6 O -10.185784 15.881674 7 O -10.185614 15.887766 8 O -10.185001 15.891050 9 O -10.184984 15.885372 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290473 13 O -1.006407 2.783781 14 O -0.830583 1.393777 15 O -0.761099 1.732917 16 O -0.735994 1.473516 17 O -0.729958 1.511903 18 O -0.641462 1.871417 19 O -0.607850 1.696538 20 O -0.606734 1.505364 21 O -0.585296 1.405911 22 O -0.528808 1.344202 23 O -0.500666 1.235651 24 O -0.494694 0.988528 25 O -0.470842 1.372448 26 O -0.453095 1.129740 27 O -0.451442 1.558035 28 O -0.439883 1.455823 29 O -0.408475 1.373786 30 O -0.397515 1.222880 31 O -0.388484 1.335147 32 O -0.379532 1.738057 33 O -0.362684 1.577132 34 O -0.351210 2.030593 35 O -0.345823 1.372176 36 O -0.328503 2.080138 37 O -0.322521 1.474587 38 O -0.317247 1.376119 39 O -0.274650 1.485735 40 O -0.196485 1.364463 41 O -0.190514 1.731253 42 V -0.004622 1.485940 43 V 0.015431 1.609524 44 V 0.081003 0.915261 45 V 0.109311 1.687745 46 V 0.112677 1.183722 47 V 0.119649 0.934072 48 V 0.130577 1.027785 49 V 0.133837 1.168520 50 V 0.145667 1.769744 51 V 0.154507 1.476251 52 V 0.169646 1.340430 53 V 0.171652 1.165955 54 V 0.175191 1.480807 55 V 0.180015 1.673930 56 V 0.197234 1.280009 57 V 0.202997 1.210223 58 V 0.212506 2.247443 59 V 0.242896 1.377346 60 V 0.243185 1.426385 61 V 0.247896 1.298386 62 V 0.305766 1.659850 63 V 0.317429 1.461597 64 V 0.328670 1.784323 65 V 0.375841 2.420584 66 V 0.435527 1.974882 67 V 0.470783 1.836051 68 V 0.482682 1.849527 69 V 0.487316 1.723778 70 V 0.505736 1.943535 71 V 0.530406 2.089150 72 V 0.534098 2.108781 73 V 0.546822 2.682776 74 V 0.570172 2.010721 75 V 0.573647 2.105182 76 V 0.582503 1.892882 77 V 0.582921 2.333082 78 V 0.605967 2.037483 79 V 0.626440 1.941488 80 V 0.646684 2.544758 81 V 0.651715 2.585781 82 V 0.680289 2.396505 83 V 0.691775 2.207469 84 V 0.725478 2.419963 85 V 0.738146 2.502899 86 V 0.747110 2.102224 87 V 0.763059 2.595393 88 V 0.804859 2.689943 89 V 0.813031 2.493388 90 V 0.824740 2.636200 91 V 0.835679 2.550356 92 V 0.847815 2.543822 93 V 0.849116 2.717473 94 V 0.859111 2.467548 95 V 0.866605 2.758901 96 V 0.882296 2.477141 97 V 0.888057 2.763355 98 V 0.891081 2.716599 99 V 0.897255 2.421060 100 V 0.904014 2.640413 101 V 0.919502 2.645902 102 V 0.950549 2.581704 103 V 0.962275 2.723181 104 V 0.973369 2.502816 105 V 0.985606 2.701731 106 V 1.011360 2.626766 107 V 1.053445 2.444045 108 V 1.076114 2.863452 109 V 1.120430 2.670378 110 V 1.129673 2.448757 111 V 1.140333 2.491330 112 V 1.148108 2.912290 113 V 1.199609 2.731642 114 V 1.202966 2.410027 115 V 1.251517 2.443016 116 V 1.289961 2.614504 117 V 1.314333 3.088357 118 V 1.329318 2.513746 119 V 1.399914 2.550902 120 V 1.415041 2.593789 121 V 1.441406 2.613769 122 V 1.463009 2.614807 123 V 1.486721 2.665666 124 V 1.533128 2.751299 125 V 1.563860 2.815541 126 V 1.584114 2.784646 127 V 1.629014 2.826475 128 V 1.644024 2.794697 129 V 1.679869 2.875114 130 V 1.732410 2.883865 131 V 1.746855 2.873372 132 V 1.759800 3.108710 133 V 1.792158 3.008164 134 V 1.858009 3.081187 135 V 1.870892 3.167613 136 V 1.893802 3.375188 137 V 1.898637 3.266054 138 V 1.944177 3.272847 139 V 1.961277 3.453929 140 V 1.963130 3.439929 141 V 1.988866 3.731387 142 V 2.013166 3.677562 143 V 2.015464 3.676303 144 V 2.023253 3.500516 145 V 2.059246 3.569041 146 V 2.077816 3.498397 147 V 2.098812 3.469746 148 V 2.113569 3.535441 149 V 2.181240 3.674434 150 V 2.183734 3.631559 151 V 2.237847 3.551350 152 V 2.261903 3.625890 153 V 2.278221 3.580917 154 V 2.279615 3.533960 155 V 2.316280 3.724499 156 V 2.318609 3.591505 157 V 2.372403 3.754127 158 V 2.414601 3.847209 159 V 2.448597 3.809422 160 V 2.459891 3.794866 161 V 2.464065 3.874422 162 V 2.482338 3.840158 163 V 2.510889 4.035334 164 V 2.550415 3.953391 165 V 2.590779 4.382855 166 V 2.633654 4.414827 167 V 2.648753 4.252961 168 V 2.674124 4.230541 169 V 2.691902 4.389522 170 V 2.701503 4.314814 171 V 2.754749 4.306777 172 V 2.767598 4.287622 173 V 2.803445 4.638510 174 V 2.888671 4.501842 175 V 2.896746 4.660077 176 V 2.943398 4.756901 177 V 3.132763 4.935697 178 V 3.137588 4.878302 179 V 4.011885 10.923907 180 V 4.124318 10.774051 181 V 4.127736 10.127416 182 V 4.223128 10.317920 183 V 4.288358 10.231804 184 V 4.360766 10.435658 185 V 4.379911 10.329738 186 V 4.448623 10.394568 187 V 4.509005 10.502704 188 V 4.603264 10.567516 189 V 4.870946 11.529617 Total kinetic energy from orbitals= 4.958692594779D+02 Exact polarizability: 113.356 -0.002 96.188 1.770 -0.001 95.221 Approx polarizability: 162.477 -0.013 176.001 16.890 0.000 166.126 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 --- -520.9539 -6.3669 -4.6822 -4.5421 0.0005 0.0009 Low frequencies --- 0.0010 65.8871 111.1067 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1845859 6.7621899 5.4553338 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 -- -520.9539 65.8767 111.1060 Red. masses -- 7.0574 3.4203 2.2871 Frc consts -- 1.1285 0.0087 0.0166 IR Inten -- 0.5115 0.3409 1.2878 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 0.21 -0.12 0.04 0.03 -0.03 0.00 -0.01 2 6 0.00 0.00 0.01 0.02 -0.07 0.11 0.02 0.00 0.04 3 6 0.00 0.00 0.01 -0.02 -0.07 -0.11 0.02 0.00 0.04 4 6 0.28 0.09 0.21 0.12 0.04 -0.03 -0.03 0.00 -0.01 5 6 0.01 0.06 -0.03 0.08 0.09 -0.01 -0.07 0.00 -0.02 6 6 0.01 -0.06 -0.03 -0.08 0.09 0.01 -0.07 0.00 -0.02 7 1 0.13 -0.06 0.10 -0.21 0.05 0.05 -0.03 0.00 -0.02 8 1 0.06 0.02 -0.15 -0.01 -0.01 0.33 0.01 0.00 0.08 9 1 0.06 -0.02 -0.15 0.01 -0.01 -0.33 0.01 0.00 0.08 10 1 0.13 0.06 0.10 0.21 0.05 -0.05 -0.03 0.00 -0.02 11 1 -0.20 0.00 -0.10 0.16 0.15 -0.02 -0.11 0.00 -0.04 12 1 -0.20 0.00 -0.10 -0.16 0.15 0.02 -0.11 0.00 -0.04 13 6 -0.28 0.10 -0.23 0.03 0.08 -0.07 0.00 0.00 -0.06 14 6 -0.28 -0.10 -0.23 -0.03 0.08 0.07 0.00 0.00 -0.06 15 1 0.21 -0.16 0.19 0.08 0.19 -0.14 0.00 0.00 -0.06 16 1 0.21 0.16 0.19 -0.08 0.19 0.14 0.00 0.00 -0.06 17 1 -0.11 -0.01 0.03 0.20 -0.21 0.13 0.06 0.00 0.03 18 1 -0.11 0.01 0.03 -0.20 -0.21 -0.13 0.06 0.00 0.03 19 6 -0.02 0.00 0.02 0.00 -0.11 0.00 0.13 0.00 0.24 20 8 -0.01 0.00 0.02 0.01 -0.06 -0.17 0.00 -0.01 -0.08 21 8 -0.01 0.00 0.02 -0.01 -0.06 0.17 0.00 0.01 -0.08 22 1 -0.01 0.00 -0.01 0.00 -0.03 0.00 -0.13 0.00 0.62 23 1 -0.03 0.00 0.01 0.00 -0.26 0.00 0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8189 162.6223 167.6253 Red. masses -- 4.4027 2.6029 4.6587 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0834 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 2 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 3 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 4 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 5 6 -0.08 -0.04 -0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 6 6 0.08 -0.04 0.04 0.04 0.09 0.03 0.22 0.00 0.13 7 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 8 1 0.20 0.18 0.12 -0.10 -0.18 -0.39 -0.05 0.00 -0.14 9 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 10 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 11 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 12 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 13 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 14 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 15 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 16 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 17 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 18 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 19 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 20 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 21 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 7 8 9 A A A Frequencies -- 232.5632 264.5722 391.1448 Red. masses -- 4.1730 4.1077 3.2720 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 2 6 0.05 0.12 0.06 0.24 0.00 0.07 0.01 0.01 -0.10 3 6 -0.05 0.12 -0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 4 6 0.07 0.06 0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 5 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 6 6 -0.04 -0.01 -0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 7 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 8 1 0.02 0.21 0.30 0.18 -0.01 0.28 0.05 -0.02 -0.30 9 1 -0.02 0.21 -0.29 0.18 0.01 0.29 0.05 0.02 -0.30 10 1 0.01 0.05 0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 11 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 -0.33 0.02 -0.16 12 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 -0.33 -0.02 -0.16 13 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 14 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 0.11 0.00 0.17 15 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 0.16 0.03 0.17 16 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 17 1 0.28 0.05 0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 18 1 -0.28 0.05 -0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 19 6 0.00 0.10 0.00 -0.15 0.00 0.03 -0.03 0.00 0.01 20 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 21 8 0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 22 1 0.00 0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5301 549.2902 582.5777 Red. masses -- 3.2828 5.4808 3.8355 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0252 0.0081 1.1353 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.05 -0.08 -0.06 0.16 0.07 -0.03 0.04 2 6 0.01 0.02 -0.01 -0.16 0.21 0.14 0.03 0.01 0.00 3 6 -0.01 0.02 0.01 0.16 0.21 -0.14 -0.03 0.01 0.00 4 6 -0.09 -0.02 -0.05 0.08 -0.06 -0.16 -0.07 -0.03 -0.04 5 6 0.23 0.03 0.08 0.07 -0.18 -0.20 0.12 -0.03 0.02 6 6 -0.23 0.03 -0.08 -0.07 -0.18 0.20 -0.12 -0.03 -0.03 7 1 -0.04 0.00 -0.02 0.09 -0.07 -0.09 0.04 -0.03 -0.02 8 1 0.07 0.03 -0.20 -0.17 0.13 0.06 0.06 0.02 -0.16 9 1 -0.07 0.03 0.20 0.17 0.13 -0.06 -0.06 0.02 0.16 10 1 0.04 0.00 0.02 -0.09 -0.07 0.09 -0.04 -0.03 0.02 11 1 0.52 0.08 0.21 0.04 -0.02 -0.32 0.28 0.00 0.09 12 1 -0.52 0.08 -0.21 -0.04 -0.02 0.31 -0.28 0.00 -0.09 13 6 -0.12 -0.01 -0.10 -0.01 0.02 -0.02 0.20 0.01 0.22 14 6 0.12 -0.01 0.10 0.01 0.02 0.02 -0.20 0.01 -0.22 15 1 -0.05 -0.05 -0.03 -0.01 0.04 -0.03 0.36 -0.05 0.34 16 1 0.05 -0.05 0.03 0.01 0.04 0.03 -0.36 -0.05 -0.34 17 1 -0.13 0.05 0.01 -0.25 0.16 0.18 -0.10 0.03 0.01 18 1 0.13 0.05 -0.01 0.25 0.16 -0.18 0.10 0.03 -0.01 19 6 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 20 8 0.03 -0.01 0.05 0.02 0.01 0.01 -0.04 0.01 -0.09 21 8 -0.03 -0.01 -0.05 -0.02 0.01 -0.01 0.04 0.01 0.09 22 1 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 23 1 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 597.3758 700.9919 744.6231 Red. masses -- 5.4918 1.1696 6.5802 Frc consts -- 1.1547 0.3386 2.1496 IR Inten -- 2.4055 19.8478 1.5309 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 2 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 3 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 4 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 0.01 0.00 5 6 -0.08 -0.03 0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 6 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 7 1 0.08 0.31 -0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 8 1 0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 9 1 0.09 0.10 -0.21 0.00 0.00 0.00 0.01 0.03 -0.06 10 1 0.08 -0.31 -0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 11 1 -0.04 0.22 0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 12 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 13 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 14 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 15 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 16 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 17 1 -0.08 -0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 0.01 18 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 19 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 20 8 0.00 0.01 0.01 0.00 0.03 0.00 0.01 0.39 0.01 21 8 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 22 1 0.00 0.00 -0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 16 17 18 A A A Frequencies -- 781.1966 817.5874 818.3780 Red. masses -- 1.1467 1.6029 1.5537 Frc consts -- 0.4123 0.6313 0.6131 IR Inten -- 15.4298 0.9562 26.6118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 -0.03 -0.06 -0.02 0.01 0.00 0.01 2 6 -0.02 0.02 -0.03 -0.06 0.02 0.00 0.04 0.00 -0.01 3 6 -0.02 -0.02 -0.03 0.06 0.02 0.00 -0.04 0.00 0.01 4 6 -0.01 -0.04 -0.01 0.03 -0.06 0.02 -0.01 0.00 -0.01 5 6 -0.04 0.00 -0.02 0.07 0.04 0.08 0.01 0.00 -0.03 6 6 -0.04 0.00 -0.02 -0.07 0.04 -0.08 -0.01 0.00 0.03 7 1 0.12 0.02 0.03 0.49 -0.14 0.29 0.02 0.00 0.02 8 1 -0.05 0.10 0.20 -0.10 0.01 0.15 0.07 0.02 -0.11 9 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 -0.07 0.02 0.11 10 1 0.12 -0.02 0.03 -0.49 -0.14 -0.29 -0.02 0.00 -0.02 11 1 0.27 0.08 0.09 -0.28 -0.01 -0.07 0.13 0.05 0.00 12 1 0.27 -0.08 0.09 0.28 -0.01 0.07 -0.13 0.05 0.00 13 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 0.12 -0.07 -0.03 14 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 -0.12 -0.07 0.03 15 1 0.38 -0.18 0.34 -0.01 -0.02 -0.04 -0.40 0.20 -0.48 16 1 0.38 0.18 0.33 0.01 -0.02 0.04 0.40 0.20 0.48 17 1 0.19 -0.10 -0.02 0.10 0.02 -0.04 -0.06 0.02 0.00 18 1 0.19 0.10 -0.02 -0.10 0.02 0.04 0.06 0.02 0.00 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 20 8 0.00 0.01 0.00 0.03 0.03 -0.02 -0.01 0.03 0.01 21 8 0.00 -0.01 0.00 -0.03 0.03 0.02 0.01 0.03 -0.01 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 837.6052 849.3839 866.8373 Red. masses -- 1.9912 1.6199 3.8471 Frc consts -- 0.8231 0.6886 1.7032 IR Inten -- 0.6360 1.7929 11.9676 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 2 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 3 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 4 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 5 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 6 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 7 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 8 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 9 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 10 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 11 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 12 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 13 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 14 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 15 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 16 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 17 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 18 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 22 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8541 961.4576 961.7315 Red. masses -- 2.1422 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6565 0.1789 0.7981 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 -0.02 -0.10 0.00 2 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 -0.07 0.04 0.01 3 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 0.07 0.04 -0.01 4 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 0.01 -0.10 0.00 5 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 -0.12 0.04 0.03 6 6 0.02 -0.04 -0.05 0.05 0.02 0.01 0.12 0.04 -0.03 7 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.05 -0.11 0.11 8 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.07 0.11 9 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.08 0.07 -0.11 10 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.04 -0.11 -0.11 11 1 0.10 -0.23 0.24 -0.31 -0.09 -0.14 0.53 0.12 0.32 12 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.13 -0.53 0.12 -0.32 13 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 14 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 15 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 -0.03 0.00 0.01 16 1 0.05 0.03 0.06 0.09 0.16 0.12 0.03 0.01 -0.01 17 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 18 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 19 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 22 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 972.1227 1008.1394 1016.8904 Red. masses -- 3.5436 1.7773 5.8224 Frc consts -- 1.9731 1.0643 3.5473 IR Inten -- 62.0262 6.3569 2.3009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 2 6 -0.03 0.02 0.01 -0.06 0.03 0.06 0.02 0.03 -0.01 3 6 0.03 0.02 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.01 4 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 5 6 -0.02 0.02 0.02 0.00 0.06 0.10 0.01 0.04 0.03 6 6 0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 -0.04 0.03 7 1 -0.07 -0.03 0.00 -0.51 0.01 -0.25 0.12 -0.05 -0.04 8 1 -0.02 0.03 0.02 -0.05 0.05 0.05 -0.01 -0.04 0.02 9 1 0.02 0.03 -0.02 0.05 0.05 -0.05 -0.01 0.04 0.02 10 1 0.07 -0.03 0.00 0.51 0.01 0.25 0.12 0.05 -0.04 11 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 -0.08 0.05 -0.02 12 1 0.01 0.02 -0.02 0.33 -0.04 0.01 -0.08 -0.05 -0.02 13 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 14 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 15 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 16 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 17 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 18 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 19 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 -0.14 20 8 0.06 -0.17 0.02 -0.01 0.02 0.00 0.00 0.18 -0.07 21 8 -0.06 -0.17 -0.02 0.01 0.02 0.00 0.00 -0.18 -0.07 22 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.42 0.00 -0.20 23 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 -0.16 28 29 30 A A A Frequencies -- 1024.9538 1051.8552 1072.3387 Red. masses -- 2.8534 2.0156 1.8904 Frc consts -- 1.7662 1.3139 1.2807 IR Inten -- 4.6112 5.3943 82.5922 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 0.04 -0.08 -0.04 -0.04 0.04 -0.01 0.01 2 6 -0.03 -0.15 0.05 0.10 0.01 0.14 -0.01 0.01 0.01 3 6 -0.03 0.15 0.05 -0.10 0.01 -0.14 -0.01 -0.01 0.01 4 6 0.04 -0.14 0.04 0.08 -0.04 0.04 0.04 0.01 0.01 5 6 0.01 -0.12 -0.13 -0.04 0.02 0.05 -0.01 -0.03 -0.01 6 6 0.01 0.12 -0.13 0.04 0.02 -0.05 -0.01 0.03 -0.01 7 1 -0.19 0.16 0.33 0.12 -0.07 0.08 -0.13 0.02 -0.06 8 1 -0.04 -0.18 0.05 0.21 -0.05 -0.40 0.05 0.14 -0.04 9 1 -0.04 0.18 0.05 -0.21 -0.05 0.40 0.05 -0.14 -0.04 10 1 -0.19 -0.16 0.33 -0.12 -0.07 -0.08 -0.13 -0.02 -0.06 11 1 0.17 -0.11 -0.07 -0.06 0.02 0.04 0.03 -0.10 0.05 12 1 0.17 0.11 -0.07 0.06 0.02 -0.04 0.03 0.10 0.05 13 6 -0.02 0.02 0.03 -0.03 0.01 0.01 0.06 -0.10 -0.05 14 6 -0.02 -0.02 0.03 0.03 0.01 -0.01 0.06 0.10 -0.05 15 1 -0.05 0.10 -0.04 -0.01 -0.01 0.03 -0.27 -0.52 0.16 16 1 -0.05 -0.10 -0.04 0.01 -0.01 -0.03 -0.27 0.52 0.16 17 1 -0.18 -0.30 0.14 -0.40 0.13 0.19 -0.02 -0.05 0.04 18 1 -0.18 0.30 0.14 0.40 0.13 -0.19 -0.02 0.05 0.04 19 6 0.03 0.00 -0.02 0.00 0.01 0.00 0.13 0.00 -0.01 20 8 0.01 0.02 -0.01 0.01 0.00 -0.01 -0.09 0.00 0.03 21 8 0.01 -0.02 -0.01 -0.01 0.00 0.01 -0.09 0.00 0.03 22 1 0.03 0.00 -0.01 0.00 -0.04 0.00 0.20 0.00 -0.11 23 1 0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1080.2288 1111.3830 1163.9601 Red. masses -- 3.0193 1.7461 1.5058 Frc consts -- 2.0758 1.2707 1.2019 IR Inten -- 1.4126 4.7871 9.4439 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 2 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 5 6 0.01 0.00 -0.01 -0.01 0.10 0.04 0.00 0.00 0.00 6 6 -0.01 0.00 0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 7 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 -0.01 0.00 0.05 8 1 -0.01 0.03 0.05 -0.08 -0.24 0.07 -0.01 -0.02 0.01 9 1 0.01 0.03 -0.05 -0.08 0.24 0.07 -0.01 0.02 0.01 10 1 -0.02 0.01 0.02 0.19 0.02 -0.24 -0.01 0.00 0.05 11 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 0.03 -0.02 12 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 -0.03 -0.02 13 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 0.02 0.03 -0.01 14 6 0.13 0.00 -0.18 0.02 0.01 -0.01 0.02 -0.03 -0.01 15 1 -0.60 0.07 -0.07 -0.05 -0.08 0.02 0.07 0.13 -0.07 16 1 0.60 0.07 0.07 -0.05 0.08 0.02 0.07 -0.13 -0.07 17 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 0.02 0.04 -0.02 18 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 0.02 -0.04 -0.02 19 6 0.00 0.14 0.00 0.01 0.00 0.00 0.04 0.00 0.18 20 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 -0.04 21 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 -0.04 22 1 0.00 -0.28 0.00 0.03 0.00 -0.02 0.46 0.00 -0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 0.01 34 35 36 A A A Frequencies -- 1187.6638 1191.3280 1198.8615 Red. masses -- 1.1789 1.1627 1.9783 Frc consts -- 0.9798 0.9723 1.6752 IR Inten -- 65.2379 0.0073 235.7367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.02 -0.04 -0.06 -0.01 0.00 0.00 2 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.02 -0.02 -0.04 0.06 -0.01 0.00 0.00 5 6 0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 6 6 0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 7 1 -0.22 0.02 0.34 0.24 -0.05 -0.49 0.13 -0.01 -0.19 8 1 -0.03 -0.01 0.04 -0.04 -0.09 0.02 -0.04 -0.10 0.02 9 1 -0.03 0.01 0.04 0.04 -0.09 -0.02 -0.04 0.10 0.02 10 1 -0.22 -0.02 0.34 -0.24 -0.05 0.49 0.13 0.01 -0.19 11 1 0.06 0.37 -0.22 0.06 0.36 -0.21 -0.03 -0.21 0.12 12 1 0.06 -0.37 -0.22 -0.06 0.36 0.21 -0.03 0.21 0.13 13 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.06 0.04 -0.06 14 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 15 1 0.03 0.06 -0.07 0.03 0.00 0.01 0.37 0.35 -0.20 16 1 0.03 -0.06 -0.07 -0.03 0.00 -0.01 0.37 -0.35 -0.20 17 1 0.14 0.28 -0.14 -0.02 -0.07 0.03 -0.05 -0.12 0.05 18 1 0.14 -0.28 -0.14 0.02 -0.07 -0.03 -0.05 0.12 0.05 19 6 0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 -0.06 20 8 -0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 0.08 21 8 -0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 22 1 -0.03 0.00 0.05 0.00 0.01 0.00 0.02 0.00 0.05 23 1 0.12 0.00 -0.02 0.00 -0.01 0.00 0.17 0.00 -0.04 37 38 39 A A A Frequencies -- 1212.5674 1233.9276 1290.5995 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3205 4.8110 3.6955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 -0.02 0.00 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 0.00 -0.03 3 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 -0.01 0.03 4 6 0.00 0.00 0.00 -0.04 0.01 -0.03 0.02 0.00 0.01 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 -0.01 -0.01 8 1 0.00 0.00 0.00 0.25 0.43 -0.28 0.16 0.48 -0.15 9 1 0.00 0.00 0.00 0.25 -0.43 -0.28 -0.16 0.48 0.15 10 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 -0.01 0.01 11 1 0.00 -0.01 0.00 0.02 0.17 -0.09 -0.01 0.02 -0.01 12 1 0.00 -0.01 0.00 0.02 -0.17 -0.09 0.01 0.02 0.01 13 6 -0.02 0.00 0.03 -0.01 0.00 0.00 0.01 0.01 -0.01 14 6 0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.01 0.01 15 1 0.03 0.08 -0.02 0.11 0.06 -0.01 -0.03 -0.06 0.04 16 1 -0.03 0.08 0.02 0.11 -0.06 -0.01 0.03 -0.06 -0.04 17 1 0.00 0.00 0.00 -0.15 -0.22 0.15 -0.09 -0.42 0.14 18 1 0.00 0.00 0.00 -0.15 0.22 0.15 0.09 -0.42 -0.14 19 6 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.01 -0.01 0.03 -0.01 0.01 0.01 0.00 0.00 0.00 21 8 -0.01 -0.01 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 23 1 0.00 -0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1305.0143 1324.0224 1370.2951 Red. masses -- 1.2559 1.9314 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5258 9.8618 0.9092 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 2 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 3 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 4 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 5 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 6 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 7 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 8 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 9 1 -0.02 0.07 0.03 0.13 -0.27 -0.13 0.13 -0.29 -0.13 10 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 11 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 12 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 13 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 14 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 15 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 16 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 17 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 18 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1397 1459.6458 1461.2438 Red. masses -- 1.5824 1.3464 2.8434 Frc consts -- 1.8407 1.6901 3.5771 IR Inten -- 2.7885 5.4407 58.7628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 2 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 3 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 4 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 5 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 6 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 7 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 8 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 9 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 10 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 11 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 12 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.11 0.08 13 6 0.00 0.00 0.00 -0.04 -0.03 0.04 0.07 0.23 -0.01 14 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 15 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.18 16 1 0.00 0.00 0.00 -0.11 0.15 0.05 -0.41 0.16 0.17 17 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 18 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 19 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 20 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 21 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 46 47 48 A A A Frequencies -- 1483.5711 1518.1584 1539.0041 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7086 0.8050 9.8806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 -0.01 0.01 0.02 2 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 0.04 -0.04 -0.04 3 6 0.01 0.03 -0.01 0.03 0.04 -0.03 0.04 0.04 -0.04 4 6 -0.06 0.00 0.13 0.00 -0.01 0.01 -0.01 -0.01 0.02 5 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 0.04 -0.02 6 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 -0.04 -0.02 7 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 0.02 0.01 -0.01 8 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 0.25 0.42 9 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 -0.25 0.42 10 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 0.02 -0.01 -0.01 11 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 12 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 13 6 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 14 6 -0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 15 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 0.07 0.03 -0.05 16 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 0.07 -0.03 -0.05 17 1 0.11 0.10 -0.09 0.45 -0.21 0.01 -0.44 0.23 -0.02 18 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 -0.44 -0.23 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1568.9794 1573.4769 1613.1382 Red. masses -- 2.6972 1.2339 3.8023 Frc consts -- 3.9121 1.7999 5.8297 IR Inten -- 18.6233 1.2085 1.7839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.09 -0.01 0.02 0.02 -0.08 0.09 0.21 2 6 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.03 3 6 -0.02 0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 0.03 4 6 -0.03 -0.08 0.09 -0.01 -0.02 0.02 0.08 0.09 -0.21 5 6 0.02 0.19 -0.09 0.00 0.05 -0.02 -0.07 -0.12 0.21 6 6 0.02 -0.19 -0.09 0.00 -0.05 -0.02 0.07 -0.12 -0.22 7 1 0.03 0.08 0.00 0.01 0.02 0.00 0.15 0.10 -0.24 8 1 0.06 -0.04 -0.26 0.01 0.00 -0.06 0.03 -0.05 -0.13 9 1 0.06 0.04 -0.26 0.01 0.00 -0.06 -0.03 -0.05 0.13 10 1 0.03 -0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 0.24 11 1 -0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 12 1 -0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 13 6 0.00 -0.13 0.01 -0.01 -0.05 0.01 0.01 0.00 0.00 14 6 0.00 0.13 0.01 -0.01 0.05 0.01 -0.01 0.00 0.00 15 1 0.08 0.05 -0.13 0.04 0.02 -0.04 -0.02 0.01 -0.02 16 1 0.08 -0.05 -0.13 0.04 -0.02 -0.04 0.02 0.01 0.02 17 1 0.31 -0.01 -0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 18 1 0.31 0.01 -0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 19 6 -0.06 0.00 0.03 0.08 0.00 -0.03 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.23 0.00 -0.35 -0.38 0.00 0.57 0.00 0.00 0.00 23 1 0.38 0.00 0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7272 3016.4956 3032.3232 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7451 IR Inten -- 203.7006 36.2159 76.4818 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 -0.04 0.03 0.02 -0.03 0.03 0.02 3 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.50 -0.17 0.15 9 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.48 0.16 0.14 10 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.41 18 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.16 -0.43 19 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4144 3058.2806 3111.4416 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2503 IR Inten -- 3.7446 54.7737 40.9736 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 -0.04 -0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 3 6 0.04 -0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.35 -0.13 0.08 0.42 -0.15 0.10 0.00 0.00 0.00 9 1 -0.37 -0.13 -0.09 0.42 0.15 0.10 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 17 1 0.11 0.21 0.54 0.10 0.19 0.49 0.00 0.00 0.00 18 1 -0.11 0.20 -0.53 0.10 -0.19 0.49 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 58 59 60 A A A Frequencies -- 3160.3486 3163.3247 3182.8091 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0203 2.4042 29.6744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 5 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.02 -0.02 -0.04 6 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.02 -0.02 0.04 7 1 0.08 0.62 0.03 0.09 0.66 0.03 0.04 0.31 0.02 8 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 9 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 -0.08 0.62 -0.03 0.09 -0.67 0.03 -0.04 0.31 -0.02 11 1 0.13 -0.16 -0.24 -0.08 0.11 0.16 -0.26 0.31 0.49 12 1 -0.13 -0.16 0.24 -0.08 -0.11 0.16 0.26 0.31 -0.49 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 18 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6433 3240.2026 3259.5844 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7379 6.9026 IR Inten -- 25.2861 0.3591 8.2315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 14 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 15 1 0.00 0.00 0.00 -0.21 0.43 0.52 -0.20 0.44 0.51 16 1 0.00 0.00 0.00 0.21 0.43 -0.52 -0.20 -0.44 0.51 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.888701806.425781945.93534 X 0.99964 0.00001 -0.02684 Y -0.00001 1.00000 -0.00003 Z 0.02684 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95342 0.99907 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507885.7 (Joules/Mol) 121.38759 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.86 189.66 233.98 241.18 (Kelvin) 334.61 380.66 562.77 759.00 790.31 838.20 859.49 1008.57 1071.35 1123.97 1176.32 1177.46 1205.13 1222.07 1247.18 1332.10 1383.32 1383.72 1398.67 1450.49 1463.08 1474.68 1513.38 1542.85 1554.21 1599.03 1674.68 1708.78 1714.05 1724.89 1744.61 1775.34 1856.88 1877.62 1904.97 1971.55 2021.68 2100.10 2102.40 2134.53 2184.29 2214.28 2257.41 2263.88 2320.94 4268.45 4340.06 4362.83 4364.40 4400.18 4476.66 4547.03 4551.31 4579.35 4602.13 4661.92 4689.81 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133129D-72 -72.875726 -167.802561 Total V=0 0.126441D+17 16.101889 37.075969 Vib (Bot) 0.279939D-86 -86.552936 -199.295500 Vib (Bot) 1 0.313244D+01 0.495883 1.141812 Vib (Bot) 2 0.184295D+01 0.265515 0.611370 Vib (Bot) 3 0.154585D+01 0.189166 0.435572 Vib (Bot) 4 0.124215D+01 0.094174 0.216844 Vib (Bot) 5 0.120317D+01 0.080326 0.184957 Vib (Bot) 6 0.845949D+00 -0.072656 -0.167297 Vib (Bot) 7 0.732472D+00 -0.135209 -0.311330 Vib (Bot) 8 0.458613D+00 -0.338554 -0.779549 Vib (Bot) 9 0.303863D+00 -0.517323 -1.191180 Vib (Bot) 10 0.285895D+00 -0.543793 -1.252130 Vib (Bot) 11 0.260890D+00 -0.583543 -1.343657 Vib (Bot) 12 0.250634D+00 -0.600960 -1.383762 Vib (V=0) 0.265876D+03 2.424679 5.583029 Vib (V=0) 1 0.367209D+01 0.564914 1.300762 Vib (V=0) 2 0.240958D+01 0.381941 0.879451 Vib (V=0) 3 0.212470D+01 0.327297 0.753629 Vib (V=0) 4 0.183901D+01 0.264583 0.609225 Vib (V=0) 5 0.180292D+01 0.255977 0.589409 Vib (V=0) 6 0.148266D+01 0.171043 0.393841 Vib (V=0) 7 0.138686D+01 0.142032 0.327040 Vib (V=0) 8 0.117847D+01 0.071320 0.164219 Vib (V=0) 9 0.108509D+01 0.035466 0.081665 Vib (V=0) 10 0.107597D+01 0.031798 0.073218 Vib (V=0) 11 0.106397D+01 0.026930 0.062008 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645105D+06 5.809631 13.377169 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002647 -0.000002787 -0.000001625 2 6 0.000000601 0.000001223 0.000001747 3 6 -0.000002568 0.000001731 -0.000001018 4 6 -0.000004177 -0.000006250 -0.000004798 5 6 0.000005428 0.000007798 -0.000004726 6 6 0.000003537 0.000000336 0.000006393 7 1 -0.000004553 0.000000481 -0.000003353 8 1 0.000000232 -0.000000783 -0.000004239 9 1 -0.000001133 -0.000000082 0.000000736 10 1 -0.000002009 -0.000000922 0.000000192 11 1 0.000000665 0.000000140 0.000000279 12 1 -0.000000156 -0.000000248 -0.000000507 13 6 0.000020757 0.000006895 0.000000608 14 6 -0.000017546 0.000004688 -0.000005317 15 1 0.000001556 -0.000001784 0.000002554 16 1 -0.000002041 -0.000000159 0.000002112 17 1 -0.000003155 -0.000000508 0.000000217 18 1 0.000002369 0.000000802 -0.000000856 19 6 -0.000000653 -0.000019868 0.000009436 20 8 -0.000025751 0.000006566 0.000001412 21 8 0.000023439 0.000002763 0.000000366 22 1 0.000001746 0.000000697 -0.000000444 23 1 0.000000767 -0.000000729 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025751 RMS 0.000006558 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014397 RMS 0.000002474 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 --- -0.02815 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00838 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04418 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11834 0.12364 0.13155 0.14699 0.17378 Eigenvalues --- 0.22024 0.23168 0.24435 0.26721 0.28153 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32657 Eigenvalues --- 0.32770 0.33124 0.34547 0.35129 0.35372 Eigenvalues --- 0.35380 0.35551 0.35788 0.35961 0.40532 Eigenvalues --- 0.42060 0.42957 0.43981 Eigenvalue 1 is -2.81D-02 should be greater than 0.000000 Eigenvector: R13 R4 D73 D75 D82 1 0.54419 0.54415 0.16000 -0.15993 -0.14215 D88 D10 D49 D37 D1 1 0.14208 -0.12528 0.12527 -0.11901 0.11898 Angle between quadratic step and forces= 71.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016330 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R2 2.61305 0.00000 0.00000 0.00002 0.00002 2.61307 R3 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R4 4.34832 0.00000 0.00000 -0.00009 -0.00009 4.34823 R5 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R6 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R7 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R8 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R9 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R10 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R11 2.61308 0.00000 0.00000 -0.00001 -0.00001 2.61307 R12 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R13 4.34833 0.00000 0.00000 -0.00009 -0.00009 4.34824 R14 2.66721 0.00000 0.00000 0.00001 0.00001 2.66721 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.61426 0.00000 0.00000 0.00000 0.00000 2.61426 R18 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R19 2.63207 0.00001 0.00000 0.00005 0.00005 2.63212 R20 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R21 2.63216 -0.00001 0.00000 -0.00004 -0.00004 2.63212 R22 4.42294 0.00000 0.00000 -0.00096 -0.00096 4.42198 R23 4.42102 0.00000 0.00000 0.00095 0.00095 4.42198 R24 2.68445 -0.00001 0.00000 -0.00006 -0.00006 2.68440 R25 2.68435 0.00001 0.00000 0.00005 0.00005 2.68440 R26 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R27 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 A1 2.10605 0.00000 0.00000 0.00002 0.00002 2.10607 A2 2.02366 0.00000 0.00000 0.00002 0.00002 2.02368 A3 1.64404 0.00000 0.00000 -0.00010 -0.00010 1.64395 A4 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A5 1.69842 0.00000 0.00000 0.00008 0.00008 1.69850 A6 1.73639 0.00000 0.00000 -0.00012 -0.00012 1.73626 A7 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96917 A8 1.88592 0.00000 0.00000 0.00006 0.00006 1.88597 A9 1.92277 0.00000 0.00000 -0.00004 -0.00004 1.92274 A10 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A11 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A12 1.83826 0.00000 0.00000 -0.00002 -0.00002 1.83825 A13 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.90564 0.00000 0.00000 -0.00001 -0.00001 1.90562 A15 1.93665 0.00000 0.00000 0.00001 0.00001 1.93667 A16 1.88602 0.00000 0.00000 -0.00005 -0.00005 1.88597 A17 1.92270 0.00000 0.00000 0.00004 0.00004 1.92274 A18 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A19 2.10611 0.00000 0.00000 -0.00005 -0.00005 2.10607 A20 2.02366 0.00000 0.00000 0.00002 0.00002 2.02368 A21 1.64381 0.00000 0.00000 0.00014 0.00014 1.64394 A22 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A23 1.69851 0.00000 0.00000 -0.00002 -0.00002 1.69849 A24 1.73631 0.00000 0.00000 -0.00004 -0.00004 1.73627 A25 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A26 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A27 2.09026 0.00000 0.00000 -0.00001 -0.00001 2.09024 A28 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A29 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A30 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A31 1.86840 0.00000 0.00000 -0.00001 -0.00001 1.86839 A32 1.54606 0.00000 0.00000 0.00001 0.00001 1.54607 A33 1.78479 0.00000 0.00000 0.00005 0.00005 1.78484 A34 2.22085 0.00000 0.00000 0.00002 0.00002 2.22088 A35 1.90155 0.00000 0.00000 0.00001 0.00001 1.90155 A36 2.03269 0.00000 0.00000 -0.00005 -0.00005 2.03264 A37 1.86837 0.00000 0.00000 0.00002 0.00002 1.86838 A38 1.54613 0.00000 0.00000 -0.00007 -0.00007 1.54606 A39 1.78493 0.00000 0.00000 -0.00008 -0.00008 1.78484 A40 2.22084 0.00000 0.00000 0.00004 0.00004 2.22088 A41 1.90157 0.00000 0.00000 -0.00002 -0.00002 1.90155 A42 2.03259 0.00000 0.00000 0.00005 0.00005 2.03264 A43 1.81530 0.00000 0.00000 0.00010 0.00010 1.81540 A44 1.81546 0.00000 0.00000 -0.00006 -0.00006 1.81540 A45 1.77287 0.00000 0.00000 0.00023 0.00023 1.77311 A46 1.77341 0.00000 0.00000 -0.00030 -0.00030 1.77311 A47 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A48 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A49 1.91217 0.00000 0.00000 0.00004 0.00004 1.91220 A50 1.91797 0.00000 0.00000 -0.00002 -0.00002 1.91795 A51 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A52 1.93003 0.00000 0.00000 0.00002 0.00002 1.93005 A53 1.84721 0.00000 0.00000 0.00000 0.00000 1.84722 A54 1.84723 0.00000 0.00000 -0.00001 -0.00001 1.84722 D1 -0.55068 0.00000 0.00000 0.00018 0.00018 -0.55050 D2 1.55784 0.00000 0.00000 0.00023 0.00023 1.55807 D3 -2.72567 0.00000 0.00000 0.00022 0.00022 -2.72544 D4 3.00531 0.00000 0.00000 0.00003 0.00003 3.00534 D5 -1.16936 0.00000 0.00000 0.00008 0.00008 -1.16928 D6 0.83032 0.00000 0.00000 0.00007 0.00007 0.83039 D7 1.21320 0.00000 0.00000 0.00022 0.00022 1.21341 D8 -2.96147 0.00000 0.00000 0.00026 0.00026 -2.96120 D9 -0.96179 0.00000 0.00000 0.00026 0.00026 -0.96153 D10 0.58099 0.00000 0.00000 -0.00001 -0.00001 0.58098 D11 -2.81009 0.00000 0.00000 -0.00008 -0.00008 -2.81017 D12 -2.98739 0.00000 0.00000 0.00014 0.00014 -2.98724 D13 -0.09528 0.00000 0.00000 0.00007 0.00007 -0.09521 D14 -1.15239 0.00000 0.00000 0.00005 0.00005 -1.15234 D15 1.73972 0.00000 0.00000 -0.00002 -0.00002 1.73970 D16 -1.12683 0.00000 0.00000 -0.00023 -0.00023 -1.12706 D17 1.11995 0.00000 0.00000 -0.00020 -0.00020 1.11975 D18 -3.12477 0.00000 0.00000 -0.00025 -0.00025 -3.12502 D19 0.99672 0.00000 0.00000 -0.00021 -0.00021 0.99651 D20 -3.03968 0.00000 0.00000 -0.00019 -0.00019 -3.03987 D21 -1.00121 0.00000 0.00000 -0.00023 -0.00023 -1.00145 D22 3.11086 0.00000 0.00000 -0.00020 -0.00020 3.11066 D23 -0.92555 0.00000 0.00000 -0.00018 -0.00018 -0.92572 D24 1.11292 0.00000 0.00000 -0.00022 -0.00022 1.11270 D25 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D26 2.09769 0.00000 0.00000 -0.00037 -0.00037 2.09733 D27 -2.16695 0.00000 0.00000 -0.00036 -0.00036 -2.16731 D28 -2.09695 0.00000 0.00000 -0.00037 -0.00037 -2.09732 D29 0.00044 0.00000 0.00000 -0.00044 -0.00044 0.00000 D30 2.01899 0.00000 0.00000 -0.00043 -0.00043 2.01855 D31 2.16767 0.00000 0.00000 -0.00036 -0.00036 2.16732 D32 -2.01812 0.00000 0.00000 -0.00043 -0.00043 -2.01855 D33 0.00043 0.00000 0.00000 -0.00042 -0.00042 0.00000 D34 0.61988 0.00000 0.00000 -0.00010 -0.00010 0.61979 D35 -1.57366 0.00000 0.00000 -0.00005 -0.00005 -1.57371 D36 2.64961 0.00000 0.00000 -0.00006 -0.00006 2.64955 D37 0.55020 0.00000 0.00000 0.00030 0.00030 0.55049 D38 -3.00555 0.00000 0.00000 0.00021 0.00021 -3.00534 D39 -1.21365 0.00000 0.00000 0.00024 0.00024 -1.21342 D40 -1.55842 0.00000 0.00000 0.00035 0.00035 -1.55808 D41 1.16901 0.00000 0.00000 0.00026 0.00026 1.16928 D42 2.96091 0.00000 0.00000 0.00029 0.00029 2.96120 D43 2.72509 0.00000 0.00000 0.00034 0.00034 2.72544 D44 -0.83066 0.00000 0.00000 0.00026 0.00026 -0.83040 D45 0.96124 0.00000 0.00000 0.00029 0.00029 0.96153 D46 1.57372 0.00000 0.00000 -0.00001 -0.00001 1.57371 D47 -0.61974 0.00000 0.00000 -0.00005 -0.00005 -0.61979 D48 -2.64954 0.00000 0.00000 -0.00002 -0.00002 -2.64956 D49 -0.58085 0.00000 0.00000 -0.00013 -0.00013 -0.58098 D50 2.81022 0.00000 0.00000 -0.00006 -0.00006 2.81017 D51 2.98729 0.00000 0.00000 -0.00005 -0.00005 2.98724 D52 0.09518 0.00000 0.00000 0.00002 0.00002 0.09520 D53 1.15233 0.00000 0.00000 0.00001 0.00001 1.15234 D54 -1.73979 0.00000 0.00000 0.00009 0.00009 -1.73970 D55 1.12728 0.00000 0.00000 -0.00023 -0.00023 1.12706 D56 -1.11950 0.00000 0.00000 -0.00024 -0.00024 -1.11975 D57 3.12529 0.00000 0.00000 -0.00028 -0.00028 3.12502 D58 -0.99631 0.00000 0.00000 -0.00020 -0.00020 -0.99651 D59 3.04009 0.00000 0.00000 -0.00022 -0.00022 3.03987 D60 1.00170 0.00000 0.00000 -0.00025 -0.00025 1.00145 D61 -3.11048 0.00000 0.00000 -0.00018 -0.00018 -3.11066 D62 0.92592 0.00000 0.00000 -0.00020 -0.00020 0.92572 D63 -1.11247 0.00000 0.00000 -0.00023 -0.00023 -1.11270 D64 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D65 -2.89304 0.00000 0.00000 0.00006 0.00006 -2.89298 D66 2.89306 0.00000 0.00000 -0.00008 -0.00008 2.89298 D67 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D68 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D69 1.77272 0.00000 0.00000 0.00015 0.00015 1.77286 D70 -1.91826 0.00000 0.00000 0.00031 0.00031 -1.91795 D71 -1.77307 0.00000 0.00000 0.00020 0.00020 -1.77287 D72 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D73 2.59207 0.00000 0.00000 0.00030 0.00030 2.59237 D74 1.91769 0.00000 0.00000 0.00027 0.00027 1.91795 D75 -2.59257 0.00000 0.00000 0.00020 0.00020 -2.59237 D76 -0.00036 0.00001 0.00000 0.00036 0.00036 0.00000 D77 -0.64756 0.00000 0.00000 -0.00001 -0.00001 -0.64757 D78 1.28044 0.00000 0.00000 -0.00001 -0.00001 1.28042 D79 -2.44528 0.00000 0.00000 -0.00006 -0.00006 -2.44534 D80 2.16089 0.00000 0.00000 -0.00023 -0.00023 2.16066 D81 0.18741 0.00000 0.00000 -0.00024 -0.00024 0.18716 D82 -2.47150 0.00000 0.00000 -0.00021 -0.00021 -2.47172 D83 0.64753 0.00000 0.00000 0.00004 0.00004 0.64757 D84 -1.28049 0.00000 0.00000 0.00007 0.00007 -1.28042 D85 2.44543 0.00000 0.00000 -0.00008 -0.00008 2.44534 D86 -2.16036 0.00000 0.00000 -0.00029 -0.00029 -2.16066 D87 -0.18685 0.00000 0.00000 -0.00032 -0.00032 -0.18717 D88 2.47190 0.00000 0.00000 -0.00018 -0.00018 2.47172 D89 0.34146 0.00000 0.00000 0.00002 0.00002 0.34148 D90 -0.34143 0.00000 0.00000 -0.00006 -0.00006 -0.34148 D91 -0.30148 0.00000 0.00000 0.00005 0.00005 -0.30144 D92 1.78324 0.00000 0.00000 0.00001 0.00001 1.78325 D93 -2.37609 0.00000 0.00000 0.00005 0.00005 -2.37603 D94 0.30127 0.00000 0.00000 0.00017 0.00017 0.30144 D95 -1.78345 0.00000 0.00000 0.00020 0.00020 -1.78325 D96 2.37583 0.00000 0.00000 0.00020 0.00020 2.37603 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000760 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.344882D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,13) 2.301 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5577 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0987 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0983 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0987 -DE/DX = 0.0 ! ! R10 R(3,18) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3828 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0889 -DE/DX = 0.0 ! ! R13 R(4,14) 2.301 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4114 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0871 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0871 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3834 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0814 -DE/DX = 0.0 ! ! R19 R(13,20) 1.3928 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0814 -DE/DX = 0.0 ! ! R21 R(14,21) 1.3929 -DE/DX = 0.0 ! ! R22 R(15,17) 2.3405 -DE/DX = 0.0 ! ! R23 R(16,18) 2.3395 -DE/DX = 0.0 ! ! R24 R(19,20) 1.4206 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R26 R(19,22) 1.1045 -DE/DX = 0.0 ! ! R27 R(19,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6676 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.9474 -DE/DX = 0.0 ! ! A3 A(2,1,13) 94.1968 -DE/DX = 0.0 ! ! A4 A(6,1,7) 118.9993 -DE/DX = 0.0 ! ! A5 A(6,1,13) 97.3124 -DE/DX = 0.0 ! ! A6 A(7,1,13) 99.4876 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.826 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.0551 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.1669 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.1835 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.9629 -DE/DX = 0.0 ! ! A12 A(8,2,17) 105.3246 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.8252 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.1849 -DE/DX = 0.0 ! ! A15 A(2,3,18) 110.9621 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.0611 -DE/DX = 0.0 ! ! A17 A(4,3,18) 110.1624 -DE/DX = 0.0 ! ! A18 A(9,3,18) 105.3234 -DE/DX = 0.0 ! ! A19 A(3,4,5) 120.6714 -DE/DX = 0.0 ! ! A20 A(3,4,10) 115.9472 -DE/DX = 0.0 ! ! A21 A(3,4,14) 94.1832 -DE/DX = 0.0 ! ! A22 A(5,4,10) 119.0009 -DE/DX = 0.0 ! ! A23 A(5,4,14) 97.3175 -DE/DX = 0.0 ! ! A24 A(10,4,14) 99.4831 -DE/DX = 0.0 ! ! A25 A(4,5,6) 118.5421 -DE/DX = 0.0 ! ! A26 A(4,5,11) 120.1302 -DE/DX = 0.0 ! ! A27 A(6,5,11) 119.7629 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5411 -DE/DX = 0.0 ! ! A29 A(1,6,12) 120.1316 -DE/DX = 0.0 ! ! A30 A(5,6,12) 119.7623 -DE/DX = 0.0 ! ! A31 A(1,13,14) 107.0513 -DE/DX = 0.0 ! ! A32 A(1,13,15) 88.5826 -DE/DX = 0.0 ! ! A33 A(1,13,20) 102.2612 -DE/DX = 0.0 ! ! A34 A(14,13,15) 127.2456 -DE/DX = 0.0 ! ! A35 A(14,13,20) 108.9506 -DE/DX = 0.0 ! ! A36 A(15,13,20) 116.4647 -DE/DX = 0.0 ! ! A37 A(4,14,13) 107.0496 -DE/DX = 0.0 ! ! A38 A(4,14,16) 88.587 -DE/DX = 0.0 ! ! A39 A(4,14,21) 102.2687 -DE/DX = 0.0 ! ! A40 A(13,14,16) 127.2449 -DE/DX = 0.0 ! ! A41 A(13,14,21) 108.9518 -DE/DX = 0.0 ! ! A42 A(16,14,21) 116.4586 -DE/DX = 0.0 ! ! A43 A(13,15,17) 104.0092 -DE/DX = 0.0 ! ! A44 A(14,16,18) 104.0183 -DE/DX = 0.0 ! ! A45 A(2,17,15) 101.5782 -DE/DX = 0.0 ! ! A46 A(3,18,16) 101.6089 -DE/DX = 0.0 ! ! A47 A(20,19,21) 107.2927 -DE/DX = 0.0 ! ! A48 A(20,19,22) 109.8911 -DE/DX = 0.0 ! ! A49 A(20,19,23) 109.559 -DE/DX = 0.0 ! ! A50 A(21,19,22) 109.8916 -DE/DX = 0.0 ! ! A51 A(21,19,23) 109.5621 -DE/DX = 0.0 ! ! A52 A(22,19,23) 110.5824 -DE/DX = 0.0 ! ! A53 A(13,20,19) 105.8375 -DE/DX = 0.0 ! ! A54 A(14,21,19) 105.8383 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -31.5517 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 89.2576 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -156.1692 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 172.1914 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -66.9993 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 47.5739 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 69.5111 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) -169.6796 -DE/DX = 0.0 ! ! D9 D(13,1,2,17) -55.1065 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 33.2885 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -161.006 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -171.1646 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -5.4591 -DE/DX = 0.0 ! ! D14 D(13,1,6,5) -66.0271 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) 99.6784 -DE/DX = 0.0 ! ! D16 D(2,1,13,14) -64.5628 -DE/DX = 0.0 ! ! D17 D(2,1,13,15) 64.1682 -DE/DX = 0.0 ! ! D18 D(2,1,13,20) -179.0361 -DE/DX = 0.0 ! ! D19 D(6,1,13,14) 57.1079 -DE/DX = 0.0 ! ! D20 D(6,1,13,15) -174.1611 -DE/DX = 0.0 ! ! D21 D(6,1,13,20) -57.3654 -DE/DX = 0.0 ! ! D22 D(7,1,13,14) 178.239 -DE/DX = 0.0 ! ! D23 D(7,1,13,15) -53.03 -DE/DX = 0.0 ! ! D24 D(7,1,13,20) 63.7657 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0173 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 120.189 -DE/DX = 0.0 ! ! D27 D(1,2,3,18) -124.157 -DE/DX = 0.0 ! ! D28 D(8,2,3,4) -120.1463 -DE/DX = 0.0 ! ! D29 D(8,2,3,9) 0.0255 -DE/DX = 0.0 ! ! D30 D(8,2,3,18) 115.6795 -DE/DX = 0.0 ! ! D31 D(17,2,3,4) 124.1986 -DE/DX = 0.0 ! ! D32 D(17,2,3,9) -115.6296 -DE/DX = 0.0 ! ! D33 D(17,2,3,18) 0.0244 -DE/DX = 0.0 ! ! D34 D(1,2,17,15) 35.5168 -DE/DX = 0.0 ! ! D35 D(3,2,17,15) -90.1642 -DE/DX = 0.0 ! ! D36 D(8,2,17,15) 151.8116 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 31.5239 -DE/DX = 0.0 ! ! D38 D(2,3,4,10) -172.2055 -DE/DX = 0.0 ! ! D39 D(2,3,4,14) -69.5373 -DE/DX = 0.0 ! ! D40 D(9,3,4,5) -89.291 -DE/DX = 0.0 ! ! D41 D(9,3,4,10) 66.9796 -DE/DX = 0.0 ! ! D42 D(9,3,4,14) 169.6479 -DE/DX = 0.0 ! ! D43 D(18,3,4,5) 156.1364 -DE/DX = 0.0 ! ! D44 D(18,3,4,10) -47.593 -DE/DX = 0.0 ! ! D45 D(18,3,4,14) 55.0752 -DE/DX = 0.0 ! ! D46 D(2,3,18,16) 90.1677 -DE/DX = 0.0 ! ! D47 D(4,3,18,16) -35.5085 -DE/DX = 0.0 ! ! D48 D(9,3,18,16) -151.8075 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) -33.2803 -DE/DX = 0.0 ! ! D50 D(3,4,5,11) 161.0139 -DE/DX = 0.0 ! ! D51 D(10,4,5,6) 171.1591 -DE/DX = 0.0 ! ! D52 D(10,4,5,11) 5.4532 -DE/DX = 0.0 ! ! D53 D(14,4,5,6) 66.0234 -DE/DX = 0.0 ! ! D54 D(14,4,5,11) -99.6825 -DE/DX = 0.0 ! ! D55 D(3,4,14,13) 64.5887 -DE/DX = 0.0 ! ! D56 D(3,4,14,16) -64.1429 -DE/DX = 0.0 ! ! D57 D(3,4,14,21) 179.066 -DE/DX = 0.0 ! ! D58 D(5,4,14,13) -57.0842 -DE/DX = 0.0 ! ! D59 D(5,4,14,16) 174.1843 -DE/DX = 0.0 ! ! D60 D(5,4,14,21) 57.3932 -DE/DX = 0.0 ! ! D61 D(10,4,14,13) -178.2172 -DE/DX = 0.0 ! ! D62 D(10,4,14,16) 53.0513 -DE/DX = 0.0 ! ! D63 D(10,4,14,21) -63.7399 -DE/DX = 0.0 ! ! D64 D(4,5,6,1) 0.0007 -DE/DX = 0.0 ! ! D65 D(4,5,6,12) -165.7589 -DE/DX = 0.0 ! ! D66 D(11,5,6,1) 165.7604 -DE/DX = 0.0 ! ! D67 D(11,5,6,12) 0.0008 -DE/DX = 0.0 ! ! D68 D(1,13,14,4) -0.0122 -DE/DX = 0.0 ! ! D69 D(1,13,14,16) 101.5691 -DE/DX = 0.0 ! ! D70 D(1,13,14,21) -109.9081 -DE/DX = 0.0 ! ! D71 D(15,13,14,4) -101.5894 -DE/DX = 0.0 ! ! D72 D(15,13,14,16) -0.0081 -DE/DX = 0.0 ! ! D73 D(15,13,14,21) 148.5147 -DE/DX = 0.0 ! ! D74 D(20,13,14,4) 109.8753 -DE/DX = 0.0 ! ! D75 D(20,13,14,16) -148.5433 -DE/DX = 0.0 ! ! D76 D(20,13,14,21) -0.0206 -DE/DX = 0.0 ! ! D77 D(1,13,15,17) -37.1026 -DE/DX = 0.0 ! ! D78 D(14,13,15,17) 73.3635 -DE/DX = 0.0 ! ! D79 D(20,13,15,17) -140.1045 -DE/DX = 0.0 ! ! D80 D(1,13,20,19) 123.8098 -DE/DX = 0.0 ! ! D81 D(14,13,20,19) 10.7377 -DE/DX = 0.0 ! ! D82 D(15,13,20,19) -141.6067 -DE/DX = 0.0 ! ! D83 D(4,14,16,18) 37.1007 -DE/DX = 0.0 ! ! D84 D(13,14,16,18) -73.3666 -DE/DX = 0.0 ! ! D85 D(21,14,16,18) 140.1127 -DE/DX = 0.0 ! ! D86 D(4,14,21,19) -123.7798 -DE/DX = 0.0 ! ! D87 D(13,14,21,19) -10.7056 -DE/DX = 0.0 ! ! D88 D(16,14,21,19) 141.6294 -DE/DX = 0.0 ! ! D89 D(13,15,17,2) 19.5641 -DE/DX = 0.0 ! ! D90 D(14,16,18,3) -19.5624 -DE/DX = 0.0 ! ! D91 D(21,19,20,13) -17.2738 -DE/DX = 0.0 ! ! D92 D(22,19,20,13) 102.172 -DE/DX = 0.0 ! ! D93 D(23,19,20,13) -136.1397 -DE/DX = 0.0 ! ! D94 D(20,19,21,14) 17.2613 -DE/DX = 0.0 ! ! D95 D(22,19,21,14) -102.1842 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 13:44:25 2018.