Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7744. 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 17-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jag115\Desktop\transition_state_lab\two\endo_TS_b3lyp6 31gd_MOs.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.7558 0.6917 -0.88989 O 1.79716 1.14404 -0.08302 C 2.58752 -0.00002 0.20748 C 0.75581 -0.6917 -0.88992 H 3.49459 -0.00001 -0.42276 H 2.85591 -0.00002 1.2676 O 1.79717 -1.14404 -0.08306 H 0.4506 -1.34623 -1.69482 H 0.4506 1.34625 -1.69479 C -0.81363 0.70565 1.46678 C -0.81371 -0.70579 1.46673 C -1.10293 -1.36641 0.2869 C -2.08275 -0.77875 -0.70744 C -2.08273 0.77891 -0.70732 C -1.10278 1.36638 0.287 H -0.37031 1.24522 2.29989 H -0.37048 -1.24547 2.29981 H -0.96414 -2.44536 0.23827 H -1.88276 -1.17162 -1.71341 H -1.88286 1.17192 -1.71326 H -0.96386 2.44532 0.23844 H -3.08782 -1.1398 -0.44923 H -3.08776 1.13994 -0.44892 Add virtual bond connecting atoms C12 and C4 Dist= 4.35D+00. Add virtual bond connecting atoms C15 and C1 Dist= 4.35D+00. Add virtual bond connecting atoms H19 and H8 Dist= 4.42D+00. Add virtual bond connecting atoms H20 and H9 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3834 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0814 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.301 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4205 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.1045 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0936 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.4205 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.3929 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0814 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.3011 calculate D2E/DX2 analytically ! ! R12 R(8,19) 2.34 calculate D2E/DX2 analytically ! ! R13 R(9,20) 2.34 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3828 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3828 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0871 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5146 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0889 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5577 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(13,22) 1.0987 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5146 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.0983 calculate D2E/DX2 analytically ! ! R26 R(14,23) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0889 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 108.951 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.4623 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 102.2617 calculate D2E/DX2 analytically ! ! A4 A(4,1,9) 127.2473 calculate D2E/DX2 analytically ! ! A5 A(4,1,15) 107.0515 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 88.5821 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.8362 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 109.8908 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 109.5604 calculate D2E/DX2 analytically ! ! A10 A(2,3,7) 107.2912 calculate D2E/DX2 analytically ! ! A11 A(5,3,6) 110.5839 calculate D2E/DX2 analytically ! ! A12 A(5,3,7) 109.8905 calculate D2E/DX2 analytically ! ! A13 A(6,3,7) 109.562 calculate D2E/DX2 analytically ! ! A14 A(1,4,7) 108.9504 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 127.2491 calculate D2E/DX2 analytically ! ! A16 A(1,4,12) 107.0492 calculate D2E/DX2 analytically ! ! A17 A(7,4,8) 116.4624 calculate D2E/DX2 analytically ! ! A18 A(7,4,12) 102.2651 calculate D2E/DX2 analytically ! ! A19 A(8,4,12) 88.5793 calculate D2E/DX2 analytically ! ! A20 A(3,7,4) 105.8372 calculate D2E/DX2 analytically ! ! A21 A(4,8,19) 104.0155 calculate D2E/DX2 analytically ! ! A22 A(1,9,20) 104.0174 calculate D2E/DX2 analytically ! ! A23 A(11,10,15) 118.541 calculate D2E/DX2 analytically ! ! A24 A(11,10,16) 119.7619 calculate D2E/DX2 analytically ! ! A25 A(15,10,16) 120.1312 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 118.5414 calculate D2E/DX2 analytically ! ! A27 A(10,11,17) 119.762 calculate D2E/DX2 analytically ! ! A28 A(12,11,17) 120.1308 calculate D2E/DX2 analytically ! ! A29 A(4,12,11) 97.3151 calculate D2E/DX2 analytically ! ! A30 A(4,12,13) 94.1886 calculate D2E/DX2 analytically ! ! A31 A(4,12,18) 99.4816 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 120.6696 calculate D2E/DX2 analytically ! ! A33 A(11,12,18) 119.0006 calculate D2E/DX2 analytically ! ! A34 A(13,12,18) 115.9486 calculate D2E/DX2 analytically ! ! A35 A(12,13,14) 112.8256 calculate D2E/DX2 analytically ! ! A36 A(12,13,19) 110.1646 calculate D2E/DX2 analytically ! ! A37 A(12,13,22) 108.0583 calculate D2E/DX2 analytically ! ! A38 A(14,13,19) 110.963 calculate D2E/DX2 analytically ! ! A39 A(14,13,22) 109.1839 calculate D2E/DX2 analytically ! ! A40 A(19,13,22) 105.3236 calculate D2E/DX2 analytically ! ! A41 A(13,14,15) 112.8254 calculate D2E/DX2 analytically ! ! A42 A(13,14,20) 110.9627 calculate D2E/DX2 analytically ! ! A43 A(13,14,23) 109.1839 calculate D2E/DX2 analytically ! ! A44 A(15,14,20) 110.1652 calculate D2E/DX2 analytically ! ! A45 A(15,14,23) 108.0578 calculate D2E/DX2 analytically ! ! A46 A(20,14,23) 105.324 calculate D2E/DX2 analytically ! ! A47 A(1,15,10) 97.3179 calculate D2E/DX2 analytically ! ! A48 A(1,15,14) 94.192 calculate D2E/DX2 analytically ! ! A49 A(1,15,21) 99.4781 calculate D2E/DX2 analytically ! ! A50 A(10,15,14) 120.6681 calculate D2E/DX2 analytically ! ! A51 A(10,15,21) 119.0005 calculate D2E/DX2 analytically ! ! A52 A(14,15,21) 115.9491 calculate D2E/DX2 analytically ! ! A53 A(8,19,13) 101.5948 calculate D2E/DX2 analytically ! ! A54 A(9,20,14) 101.5893 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 10.7292 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) -141.6155 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 123.802 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,7) 0.0005 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -148.5359 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,12) 109.8915 calculate D2E/DX2 analytically ! ! D7 D(9,1,4,7) 148.5345 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,8) -0.0018 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,12) -101.5745 calculate D2E/DX2 analytically ! ! D10 D(15,1,4,7) -109.888 calculate D2E/DX2 analytically ! ! D11 D(15,1,4,8) 101.5756 calculate D2E/DX2 analytically ! ! D12 D(15,1,4,12) 0.003 calculate D2E/DX2 analytically ! ! D13 D(2,1,9,20) -140.1031 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,20) 73.3653 calculate D2E/DX2 analytically ! ! D15 D(15,1,9,20) -37.1012 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,10) -57.3809 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,14) -179.0522 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,21) 63.7506 calculate D2E/DX2 analytically ! ! D19 D(4,1,15,10) 57.0932 calculate D2E/DX2 analytically ! ! D20 D(4,1,15,14) -64.5781 calculate D2E/DX2 analytically ! ! D21 D(4,1,15,21) 178.2247 calculate D2E/DX2 analytically ! ! D22 D(9,1,15,10) -174.1741 calculate D2E/DX2 analytically ! ! D23 D(9,1,15,14) 64.1546 calculate D2E/DX2 analytically ! ! D24 D(9,1,15,21) -53.0426 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,5) 102.1631 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,6) -136.146 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,7) -17.2804 calculate D2E/DX2 analytically ! ! D28 D(2,3,7,4) 17.2807 calculate D2E/DX2 analytically ! ! D29 D(5,3,7,4) -102.1629 calculate D2E/DX2 analytically ! ! D30 D(6,3,7,4) 136.1453 calculate D2E/DX2 analytically ! ! D31 D(1,4,7,3) -10.7302 calculate D2E/DX2 analytically ! ! D32 D(8,4,7,3) 141.6171 calculate D2E/DX2 analytically ! ! D33 D(12,4,7,3) -123.8018 calculate D2E/DX2 analytically ! ! D34 D(1,4,8,19) -73.3553 calculate D2E/DX2 analytically ! ! D35 D(7,4,8,19) 140.1108 calculate D2E/DX2 analytically ! ! D36 D(12,4,8,19) 37.1064 calculate D2E/DX2 analytically ! ! D37 D(1,4,12,11) -57.0982 calculate D2E/DX2 analytically ! ! D38 D(1,4,12,13) 64.5734 calculate D2E/DX2 analytically ! ! D39 D(1,4,12,18) -178.23 calculate D2E/DX2 analytically ! ! D40 D(7,4,12,11) 57.3758 calculate D2E/DX2 analytically ! ! D41 D(7,4,12,13) 179.0475 calculate D2E/DX2 analytically ! ! D42 D(7,4,12,18) -63.7559 calculate D2E/DX2 analytically ! ! D43 D(8,4,12,11) 174.1687 calculate D2E/DX2 analytically ! ! D44 D(8,4,12,13) -64.1596 calculate D2E/DX2 analytically ! ! D45 D(8,4,12,18) 53.037 calculate D2E/DX2 analytically ! ! D46 D(4,8,19,13) -19.573 calculate D2E/DX2 analytically ! ! D47 D(1,9,20,14) 19.5617 calculate D2E/DX2 analytically ! ! D48 D(15,10,11,12) 0.0006 calculate D2E/DX2 analytically ! ! D49 D(15,10,11,17) 165.7566 calculate D2E/DX2 analytically ! ! D50 D(16,10,11,12) -165.7548 calculate D2E/DX2 analytically ! ! D51 D(16,10,11,17) 0.0011 calculate D2E/DX2 analytically ! ! D52 D(11,10,15,1) -66.0258 calculate D2E/DX2 analytically ! ! D53 D(11,10,15,14) 33.2878 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,21) -171.1558 calculate D2E/DX2 analytically ! ! D55 D(16,10,15,1) 99.6756 calculate D2E/DX2 analytically ! ! D56 D(16,10,15,14) -161.0109 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,21) -5.4544 calculate D2E/DX2 analytically ! ! D58 D(10,11,12,4) 66.023 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,13) -33.285 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,18) 171.1555 calculate D2E/DX2 analytically ! ! D61 D(17,11,12,4) -99.6789 calculate D2E/DX2 analytically ! ! D62 D(17,11,12,13) 161.013 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,18) 5.4536 calculate D2E/DX2 analytically ! ! D64 D(4,12,13,14) -69.5269 calculate D2E/DX2 analytically ! ! D65 D(4,12,13,19) 55.0887 calculate D2E/DX2 analytically ! ! D66 D(4,12,13,22) 169.6612 calculate D2E/DX2 analytically ! ! D67 D(11,12,13,14) 31.5345 calculate D2E/DX2 analytically ! ! D68 D(11,12,13,19) 156.15 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,22) -89.2774 calculate D2E/DX2 analytically ! ! D70 D(18,12,13,14) -172.1965 calculate D2E/DX2 analytically ! ! D71 D(18,12,13,19) -47.5809 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,22) 66.9916 calculate D2E/DX2 analytically ! ! D73 D(12,13,14,15) 0.0068 calculate D2E/DX2 analytically ! ! D74 D(12,13,14,20) 124.1854 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,23) -120.1602 calculate D2E/DX2 analytically ! ! D76 D(19,13,14,15) -124.1713 calculate D2E/DX2 analytically ! ! D77 D(19,13,14,20) 0.0073 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,23) 115.6617 calculate D2E/DX2 analytically ! ! D79 D(22,13,14,15) 120.1745 calculate D2E/DX2 analytically ! ! D80 D(22,13,14,20) -115.6469 calculate D2E/DX2 analytically ! ! D81 D(22,13,14,23) 0.0076 calculate D2E/DX2 analytically ! ! D82 D(12,13,19,8) -35.5096 calculate D2E/DX2 analytically ! ! D83 D(14,13,19,8) 90.1693 calculate D2E/DX2 analytically ! ! D84 D(22,13,19,8) -151.8065 calculate D2E/DX2 analytically ! ! D85 D(13,14,15,1) 69.5213 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,10) -31.5451 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,21) 172.1889 calculate D2E/DX2 analytically ! ! D88 D(20,14,15,1) -55.0942 calculate D2E/DX2 analytically ! ! D89 D(20,14,15,10) -156.1607 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,21) 47.5733 calculate D2E/DX2 analytically ! ! D91 D(23,14,15,1) -169.6673 calculate D2E/DX2 analytically ! ! D92 D(23,14,15,10) 89.2662 calculate D2E/DX2 analytically ! ! D93 D(23,14,15,21) -66.9998 calculate D2E/DX2 analytically ! ! D94 D(13,14,20,9) -90.1652 calculate D2E/DX2 analytically ! ! D95 D(15,14,20,9) 35.5137 calculate D2E/DX2 analytically ! ! D96 D(23,14,20,9) 151.8106 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755801 0.691703 -0.889890 2 8 0 1.797157 1.144038 -0.083017 3 6 0 2.587516 -0.000018 0.207477 4 6 0 0.755812 -0.691695 -0.889924 5 1 0 3.494594 -0.000007 -0.422756 6 1 0 2.855914 -0.000023 1.267597 7 8 0 1.797174 -1.144040 -0.083061 8 1 0 0.450604 -1.346230 -1.694824 9 1 0 0.450601 1.346246 -1.694786 10 6 0 -0.813626 0.705650 1.466777 11 6 0 -0.813711 -0.705788 1.466726 12 6 0 -1.102929 -1.366407 0.286902 13 6 0 -2.082749 -0.778753 -0.707442 14 6 0 -2.082731 0.778908 -0.707322 15 6 0 -1.102779 1.366382 0.286997 16 1 0 -0.370308 1.245215 2.299889 17 1 0 -0.370475 -1.245469 2.299807 18 1 0 -0.964137 -2.445357 0.238272 19 1 0 -1.882760 -1.171618 -1.713410 20 1 0 -1.882860 1.171918 -1.713256 21 1 0 -0.963863 2.445319 0.238439 22 1 0 -3.087819 -1.139804 -0.449232 23 1 0 -3.087758 1.139941 -0.448924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392865 0.000000 3 C 2.244520 1.420534 0.000000 4 C 1.383398 2.259516 2.244515 0.000000 5 H 2.863156 2.074983 1.104529 2.863146 0.000000 6 H 3.089290 2.062523 1.093568 3.089294 1.806988 7 O 2.259509 2.288078 1.420507 1.392867 2.074955 8 H 2.212292 3.257693 3.161871 1.081403 3.563194 9 H 1.081402 2.109953 3.161872 2.212275 3.563194 10 C 2.831462 3.067610 3.694803 3.157491 4.757000 11 C 3.157529 3.555305 3.694884 2.831501 4.757075 12 C 3.012563 3.853527 3.936078 2.301103 4.848493 13 C 3.202014 4.375009 4.822331 2.845753 5.638639 14 C 2.845734 3.946721 4.822322 3.202084 5.638638 15 C 2.300994 2.931889 3.935943 3.012505 4.848361 16 H 3.427709 3.222791 3.831125 3.898035 4.888849 17 H 3.898115 4.010763 3.831280 3.427765 4.888996 18 H 3.751277 4.540014 4.312177 2.703032 5.128058 19 H 3.333490 4.643515 5.004580 2.805444 5.652822 20 H 2.805543 4.025044 5.004689 3.333694 5.652947 21 H 2.702876 3.069185 4.311951 3.751179 5.127830 22 H 4.280422 5.404909 5.825788 3.894677 6.680419 23 H 3.894652 4.898602 5.825728 4.280467 6.680384 6 7 8 9 10 6 H 0.000000 7 O 2.062518 0.000000 8 H 4.046446 2.109955 0.000000 9 H 4.046441 3.257674 2.692476 0.000000 10 C 3.742081 3.555225 3.975451 3.464695 0.000000 11 C 3.742179 3.067674 3.464687 3.975486 1.411438 12 C 4.301303 2.932050 2.518156 3.701220 2.401920 13 C 5.375648 3.946782 2.777558 3.450845 2.922559 14 C 5.375617 4.375054 3.450965 2.777540 2.518472 15 C 4.301150 3.853426 3.701199 2.518106 1.382772 16 H 3.608982 4.010607 4.831896 4.079403 1.087077 17 H 3.609180 3.222895 4.079387 4.831969 2.167300 18 H 4.651017 3.069449 2.635609 4.484914 3.385369 19 H 5.719621 4.025011 2.339962 3.432865 3.844577 20 H 5.719695 4.643689 3.433142 2.340037 3.387223 21 H 4.650759 4.539844 4.484871 2.635532 2.134908 22 H 6.290832 4.898699 3.756933 4.500252 3.499821 23 H 6.290723 5.404904 4.500369 3.756956 3.005028 11 12 13 14 15 11 C 0.000000 12 C 1.382769 0.000000 13 C 2.518489 1.514630 0.000000 14 C 2.922536 2.559467 1.557661 0.000000 15 C 2.401918 2.732789 2.559464 1.514629 0.000000 16 H 2.167298 3.377783 4.009107 3.491870 2.145444 17 H 1.087078 2.145437 3.491884 4.009083 3.377786 18 H 2.134907 1.088927 2.218837 3.541368 3.814571 19 H 3.387201 2.155766 1.098322 2.203804 3.324371 20 H 3.844625 3.324458 2.203800 1.098321 2.155772 21 H 3.385367 3.814570 3.541361 2.218841 1.088926 22 H 3.005134 2.129091 1.098725 2.181345 3.280760 23 H 3.499674 3.280666 2.181344 1.098724 2.129084 16 17 18 19 20 16 H 0.000000 17 H 2.490684 0.000000 18 H 4.268866 2.458067 0.000000 19 H 4.922922 4.289332 2.505063 0.000000 20 H 4.289349 4.922981 4.211555 2.343536 0.000000 21 H 2.458075 4.268871 4.890676 4.211451 2.505039 22 H 4.542119 3.866825 2.585954 1.746804 2.897195 23 H 3.866729 4.541952 4.223312 2.897283 1.746808 21 22 23 21 H 0.000000 22 H 4.223409 0.000000 23 H 2.586003 2.279745 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755801 -0.691703 -0.889890 2 8 0 -1.797157 -1.144038 -0.083017 3 6 0 -2.587516 0.000018 0.207477 4 6 0 -0.755812 0.691695 -0.889924 5 1 0 -3.494594 0.000007 -0.422756 6 1 0 -2.855914 0.000023 1.267597 7 8 0 -1.797174 1.144040 -0.083061 8 1 0 -0.450604 1.346230 -1.694824 9 1 0 -0.450601 -1.346246 -1.694786 10 6 0 0.813626 -0.705650 1.466777 11 6 0 0.813711 0.705788 1.466726 12 6 0 1.102929 1.366407 0.286902 13 6 0 2.082749 0.778753 -0.707442 14 6 0 2.082731 -0.778908 -0.707322 15 6 0 1.102779 -1.366382 0.286997 16 1 0 0.370308 -1.245215 2.299889 17 1 0 0.370475 1.245469 2.299807 18 1 0 0.964137 2.445357 0.238272 19 1 0 1.882760 1.171618 -1.713410 20 1 0 1.882860 -1.171918 -1.713256 21 1 0 0.963863 -2.445319 0.238439 22 1 0 3.087819 1.139804 -0.449232 23 1 0 3.087758 -1.139941 -0.448924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534326 0.9990565 0.9274320 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.428256680273 -1.307129189211 -1.681648342303 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.428256680273 -1.307129189211 -1.681648342303 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.428256680273 -1.307129189211 -1.681648342303 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.428256680273 -1.307129189211 -1.681648342303 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -3.396134258144 -2.161918618302 -0.156879348283 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 O2 Shell 6 SP 3 bf 17 - 20 -3.396134258144 -2.161918618302 -0.156879348283 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 O2 Shell 7 SP 1 bf 21 - 24 -3.396134258144 -2.161918618302 -0.156879348283 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -3.396134258144 -2.161918618302 -0.156879348283 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -4.889696489235 0.000033781880 0.392074754964 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 -4.889696489235 0.000033781880 0.392074754964 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 -4.889696489235 0.000033781880 0.392074754964 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -4.889696489235 0.000033781880 0.392074754964 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.428277678182 1.307114163569 -1.681712592991 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.428277678182 1.307114163569 -1.681712592991 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.428277678182 1.307114163569 -1.681712592991 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.428277678182 1.307114163569 -1.681712592991 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -6.603825490399 0.000012856593 -0.798893014943 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -6.603825490399 0.000012856593 -0.798893014943 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.396895203850 0.000043189589 2.395411222958 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.396895203850 0.000043189589 2.395411222958 0.1612777588D+00 0.1000000000D+01 Atom O7 Shell 21 S 6 bf 65 - 65 -3.396166732343 2.161922172376 -0.156962496233 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 O7 Shell 22 SP 3 bf 66 - 69 -3.396166732343 2.161922172376 -0.156962496233 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 O7 Shell 23 SP 1 bf 70 - 73 -3.396166732343 2.161922172376 -0.156962496233 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 24 D 1 bf 74 - 79 -3.396166732343 2.161922172376 -0.156962496233 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.851518244410 2.544006104491 -3.202753157351 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.851518244410 2.544006104491 -3.202753157351 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -0.851512164720 -2.544036154876 -3.202681347758 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -0.851512164720 -2.544036154876 -3.202681347758 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.537530537410 -1.333484960302 2.771806874106 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 C10 Shell 30 SP 3 bf 85 - 88 1.537530537410 -1.333484960302 2.771806874106 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 C10 Shell 31 SP 1 bf 89 - 92 1.537530537410 -1.333484960302 2.771806874106 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.537530537410 -1.333484960302 2.771806874106 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 1.537690948935 1.333746313259 2.771710498074 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 C11 Shell 34 SP 3 bf 100 - 103 1.537690948935 1.333746313259 2.771710498074 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 C11 Shell 35 SP 1 bf 104 - 107 1.537690948935 1.333746313259 2.771710498074 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 1.537690948935 1.333746313259 2.771710498074 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 2.084233660914 2.582135345535 0.542166253068 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 2.084233660914 2.582135345535 0.542166253068 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 2.084233660914 2.582135345535 0.542166253068 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 2.084233660914 2.582135345535 0.542166253068 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 3.935825210035 1.471630374030 -1.336871588810 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 42 SP 3 bf 130 - 133 3.935825210035 1.471630374030 -1.336871588810 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 43 SP 1 bf 134 - 137 3.935825210035 1.471630374030 -1.336871588810 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 3.935825210035 1.471630374030 -1.336871588810 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 3.935791432455 -1.471922323849 -1.336644821674 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 46 SP 3 bf 145 - 148 3.935791432455 -1.471922323849 -1.336644821674 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 47 SP 1 bf 149 - 152 3.935791432455 -1.471922323849 -1.336644821674 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 3.935791432455 -1.471922323849 -1.336644821674 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 2.083950618652 -2.582087443450 0.542345777051 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 2.083950618652 -2.582087443450 0.542345777051 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 2.083950618652 -2.582087443450 0.542345777051 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 2.083950618652 -2.582087443450 0.542345777051 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 0.699781009897 -2.353115108784 4.346160392127 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 0.699781009897 -2.353115108784 4.346160392127 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 0.700096214416 2.353595534802 4.346005434584 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 0.700096214416 2.353595534802 4.346005434584 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 1.821954626975 4.621055335451 0.450268871226 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 1.821954626975 4.621055335451 0.450268871226 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 3.557900710547 2.214037600735 -3.237875607257 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 3.557900710547 2.214037600735 -3.237875607257 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 3.558090040470 -2.214603621808 -3.237584589432 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 3.558090040470 -2.214603621808 -3.237584589432 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 1.821437587677 -4.620982909267 0.450584455490 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 1.821437587677 -4.620982909267 0.450584455490 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.835132199366 2.153918037274 -0.848925404038 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 5.835132199366 2.153918037274 -0.848925404038 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.835017273656 -2.154175665551 -0.848343368389 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 5.835017273656 -2.154175665551 -0.848343368389 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 649.1462783976 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) = -500.490586539 A.U. after 15 cycles NFock= 15 Conv=0.40D-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 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= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.47D-01 2.10D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.60D-02 5.32D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.40D-04 2.35D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-06 1.19D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-09 4.99D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-12 1.53D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 383 with 72 vectors. 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 -19.16814 -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 -1.00640 -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 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 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 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86661 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05344 1.07613 1.12042 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31431 1.32933 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56389 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64403 1.67983 1.73244 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02324 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09880 2.11356 2.18121 2.18370 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27825 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76757 2.80346 2.88869 2.89676 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01186 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00001 0.00000 -0.00012 0.70170 0.70271 2 2S -0.00005 0.00029 -0.00037 0.03458 0.03564 3 2PX 0.00015 -0.00021 -0.00006 -0.00042 -0.00032 4 2PY 0.00004 -0.00015 -0.00013 -0.00028 0.00007 5 2PZ -0.00011 0.00020 0.00003 0.00052 0.00061 6 3S 0.00102 -0.00182 0.00100 -0.00726 -0.01891 7 3PX -0.00085 0.00074 -0.00084 -0.00005 -0.00002 8 3PY -0.00025 0.00063 0.00051 0.00056 -0.00447 9 3PZ 0.00076 -0.00070 0.00071 -0.00060 -0.00249 10 4XX -0.00006 0.00008 0.00012 -0.00638 -0.00611 11 4YY -0.00014 0.00004 -0.00003 -0.00642 -0.00590 12 4ZZ -0.00006 0.00002 -0.00006 -0.00634 -0.00608 13 4XY -0.00001 0.00008 -0.00004 0.00009 -0.00004 14 4XZ 0.00004 -0.00006 -0.00017 -0.00020 -0.00020 15 4YZ 0.00000 -0.00008 -0.00001 0.00008 0.00001 16 2 O 1S -0.39045 0.91270 -0.00006 -0.00003 -0.00013 17 2S -0.01006 0.02370 0.00005 0.00011 -0.00031 18 2PX -0.00006 0.00011 0.00010 -0.00010 -0.00007 19 2PY -0.00037 0.00080 0.00000 0.00004 -0.00003 20 2PZ 0.00012 -0.00029 -0.00005 0.00003 0.00003 21 3S -0.00542 0.01199 0.00094 -0.00008 0.00324 22 3PX -0.00018 0.00025 -0.00058 0.00043 0.00052 23 3PY -0.00007 0.00039 -0.00045 -0.00072 0.00023 24 3PZ 0.00016 -0.00015 0.00039 0.00015 -0.00001 25 4XX 0.00324 -0.00756 -0.00014 -0.00015 -0.00034 26 4YY 0.00323 -0.00763 -0.00049 -0.00001 -0.00036 27 4ZZ 0.00327 -0.00752 0.00005 -0.00005 -0.00033 28 4XY -0.00002 0.00003 0.00025 -0.00004 -0.00016 29 4XZ 0.00000 0.00003 0.00017 0.00030 0.00037 30 4YZ 0.00000 0.00001 -0.00004 0.00014 0.00014 31 3 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 32 2S 0.00014 0.00034 0.04865 -0.00053 0.00000 33 2PX 0.00010 0.00025 0.00093 0.00014 0.00000 34 2PY 0.00041 -0.00016 0.00000 0.00000 0.00006 35 2PZ -0.00003 -0.00007 -0.00040 -0.00001 0.00000 36 3S -0.00103 -0.00257 -0.01346 0.00269 0.00000 37 3PX -0.00030 -0.00076 -0.00021 0.00125 0.00000 38 3PY -0.00110 0.00044 0.00000 0.00000 0.00003 39 3PZ 0.00004 0.00010 0.00041 -0.00115 0.00000 40 4XX 0.00005 0.00014 -0.00874 0.00018 0.00000 41 4YY 0.00014 0.00035 -0.00875 0.00004 0.00000 42 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 43 4XY 0.00018 -0.00007 0.00000 0.00000 -0.00004 44 4XZ -0.00002 -0.00005 -0.00006 -0.00017 0.00000 45 4YZ -0.00005 0.00002 0.00000 0.00000 0.00006 46 4 C 1S 0.00001 0.00000 -0.00012 0.70236 -0.70204 47 2S 0.00024 0.00017 -0.00037 0.03462 -0.03560 48 2PX -0.00025 -0.00005 -0.00006 -0.00042 0.00032 49 2PY 0.00013 0.00008 0.00013 0.00028 0.00007 50 2PZ 0.00022 0.00006 0.00003 0.00052 -0.00061 51 3S -0.00200 -0.00061 0.00100 -0.00728 0.01890 52 3PX 0.00113 -0.00005 -0.00084 -0.00005 0.00002 53 3PY -0.00062 -0.00028 -0.00051 -0.00055 -0.00447 54 3PZ -0.00104 0.00002 0.00071 -0.00060 0.00249 55 4XX 0.00010 0.00002 0.00012 -0.00638 0.00611 56 4YY 0.00013 -0.00006 -0.00003 -0.00643 0.00589 57 4ZZ 0.00006 -0.00003 -0.00006 -0.00635 0.00607 58 4XY -0.00006 -0.00005 0.00004 -0.00009 -0.00004 59 4XZ -0.00007 -0.00001 -0.00017 -0.00020 0.00020 60 4YZ 0.00005 0.00005 0.00001 -0.00008 0.00001 61 5 H 1S 0.00005 0.00012 -0.00010 -0.00021 0.00000 62 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 63 6 H 1S 0.00006 0.00016 -0.00017 -0.00001 0.00000 64 2S 0.00005 0.00013 0.00248 0.00023 0.00000 65 7 O 1S 0.91269 0.39046 -0.00006 -0.00003 0.00013 66 2S 0.02364 0.01020 0.00005 0.00011 0.00031 67 2PX 0.00012 0.00004 0.00010 -0.00010 0.00007 68 2PY -0.00081 -0.00032 0.00000 -0.00004 -0.00003 69 2PZ -0.00029 -0.00012 -0.00005 0.00003 -0.00003 70 3S 0.01220 0.00493 0.00094 -0.00008 -0.00324 71 3PX 0.00030 0.00006 -0.00058 0.00043 -0.00052 72 3PY -0.00032 -0.00023 0.00045 0.00072 0.00023 73 3PZ -0.00022 0.00000 0.00039 0.00015 0.00001 74 4XX -0.00756 -0.00323 -0.00014 -0.00015 0.00034 75 4YY -0.00760 -0.00329 -0.00049 -0.00001 0.00036 76 4ZZ -0.00756 -0.00318 0.00005 -0.00005 0.00033 77 4XY -0.00003 -0.00001 -0.00025 0.00004 -0.00016 78 4XZ 0.00002 0.00002 0.00017 0.00030 -0.00037 79 4YZ -0.00001 -0.00001 0.00004 -0.00014 0.00014 80 8 H 1S 0.00006 0.00010 0.00006 -0.00027 0.00008 81 2S -0.00003 0.00009 0.00031 0.00163 -0.00089 82 9 H 1S 0.00003 0.00011 0.00006 -0.00027 -0.00008 83 2S 0.00009 0.00004 0.00031 0.00163 0.00089 84 10 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 85 2S -0.00007 0.00004 -0.00003 -0.00021 -0.00032 86 2PX 0.00003 -0.00006 0.00004 0.00009 0.00005 87 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 88 2PZ 0.00001 -0.00003 -0.00004 0.00014 0.00014 89 3S 0.00086 -0.00045 0.00056 0.00021 0.00042 90 3PX -0.00008 0.00006 -0.00004 -0.00015 -0.00041 91 3PY 0.00026 -0.00013 -0.00012 0.00018 0.00110 92 3PZ -0.00026 0.00020 -0.00013 -0.00010 0.00054 93 4XX -0.00005 0.00007 -0.00003 -0.00015 -0.00015 94 4YY -0.00003 0.00005 -0.00001 -0.00013 -0.00013 95 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 96 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 97 4XZ -0.00001 0.00002 -0.00002 0.00003 0.00002 98 4YZ -0.00001 0.00001 0.00000 0.00004 -0.00001 99 11 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 100 2S 0.00008 -0.00002 -0.00003 -0.00021 0.00032 101 2PX -0.00007 -0.00002 0.00004 0.00009 -0.00005 102 2PY 0.00001 0.00000 0.00001 0.00005 0.00003 103 2PZ -0.00002 -0.00001 -0.00004 0.00014 -0.00014 104 3S -0.00093 0.00027 0.00056 0.00021 -0.00042 105 3PX 0.00010 -0.00001 -0.00004 -0.00015 0.00041 106 3PY 0.00028 -0.00008 0.00012 -0.00018 0.00110 107 3PZ 0.00033 -0.00004 -0.00013 -0.00010 -0.00054 108 4XX 0.00009 0.00001 -0.00003 -0.00015 0.00015 109 4YY 0.00005 0.00002 -0.00001 -0.00013 0.00013 110 4ZZ 0.00004 0.00001 0.00000 -0.00014 0.00013 111 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 112 4XZ 0.00001 0.00001 -0.00002 0.00003 -0.00002 113 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 114 12 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 115 2S -0.00013 -0.00005 0.00008 -0.00040 0.00093 116 2PX -0.00004 -0.00003 -0.00004 0.00006 -0.00005 117 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 118 2PZ 0.00003 0.00002 0.00002 -0.00002 0.00005 119 3S 0.00102 0.00019 -0.00054 0.00143 -0.00418 120 3PX 0.00009 0.00012 0.00018 -0.00077 0.00116 121 3PY -0.00042 -0.00005 0.00038 -0.00028 0.00133 122 3PZ -0.00024 -0.00021 -0.00029 -0.00005 -0.00027 123 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 124 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 125 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 126 4XY -0.00001 -0.00001 -0.00002 0.00008 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0.52925 187 2S 0.32172 188 23 H 1S 0.52925 189 2S 0.32172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925840 0.232645 -0.062513 0.511386 0.005053 0.005086 2 O 0.232645 8.198889 0.265667 -0.040898 -0.050473 -0.034078 3 C -0.062513 0.265667 4.653404 -0.062515 0.344921 0.370049 4 C 0.511386 -0.040898 -0.062515 4.925827 0.005053 0.005087 5 H 0.005053 -0.050473 0.344921 0.005053 0.685964 -0.067642 6 H 0.005086 -0.034078 0.370049 0.005087 -0.067642 0.603059 7 O -0.040899 -0.046021 0.265676 0.232652 -0.050476 -0.034078 8 H -0.045552 0.002095 0.005511 0.363411 0.000722 -0.000316 9 H 0.363411 -0.034866 0.005511 -0.045552 0.000722 -0.000316 10 C -0.014281 0.001624 0.002094 -0.027140 0.000173 -0.000027 11 C -0.027135 0.002494 0.002093 -0.014274 0.000173 -0.000027 12 C -0.005097 -0.000063 0.001062 0.108669 -0.000104 0.000223 13 C -0.008676 0.000172 0.000003 -0.016327 0.000003 -0.000003 14 C -0.016334 0.000367 0.000003 -0.008677 0.000003 -0.000003 15 C 0.108677 -0.020447 0.001062 -0.005098 -0.000104 0.000223 16 H 0.000046 0.000455 0.000109 0.000247 0.000002 0.000088 17 H 0.000247 -0.000013 0.000109 0.000047 0.000002 0.000088 18 H 0.000944 -0.000014 -0.000074 -0.008924 0.000000 0.000003 19 H 0.000464 -0.000004 -0.000011 -0.005289 0.000001 -0.000001 20 H -0.005287 0.000142 -0.000011 0.000464 0.000001 -0.000001 21 H -0.008927 0.000695 -0.000074 0.000945 0.000000 0.000003 22 H 0.000388 -0.000001 0.000000 0.002106 0.000000 0.000000 23 H 0.002106 -0.000024 0.000000 0.000388 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040899 -0.045552 0.363411 -0.014281 -0.027135 -0.005097 2 O -0.046021 0.002095 -0.034866 0.001624 0.002494 -0.000063 3 C 0.265676 0.005511 0.005511 0.002094 0.002093 0.001062 4 C 0.232652 0.363411 -0.045552 -0.027140 -0.014274 0.108669 5 H -0.050476 0.000722 0.000722 0.000173 0.000173 -0.000104 6 H -0.034078 -0.000316 -0.000316 -0.000027 -0.000027 0.000223 7 O 8.198859 -0.034866 0.002095 0.002495 0.001624 -0.020440 8 H -0.034866 0.566949 -0.000242 0.001155 -0.000242 -0.025384 9 H 0.002095 -0.000242 0.566955 -0.000241 0.001155 0.001566 10 C 0.002495 0.001155 -0.000241 4.863749 0.513835 -0.040452 11 C 0.001624 -0.000242 0.001155 0.513835 4.863721 0.567571 12 C -0.020440 -0.025384 0.001566 -0.040452 0.567571 4.996734 13 C 0.000367 -0.002067 0.000177 -0.030118 -0.024796 0.371243 14 C 0.000172 0.000177 -0.002065 -0.024796 -0.030116 -0.035092 15 C -0.000063 0.001566 -0.025387 0.567559 -0.040452 -0.023077 16 H -0.000013 0.000012 -0.000105 0.366954 -0.050069 0.005863 17 H 0.000455 -0.000105 0.000012 -0.050070 0.366953 -0.049076 18 H 0.000694 0.000007 -0.000045 0.007059 -0.038390 0.361728 19 H 0.000142 0.007913 -0.000511 0.000899 0.003489 -0.037710 20 H -0.000004 -0.000510 0.007912 0.003490 0.000899 0.001629 21 H -0.000014 -0.000045 0.000007 -0.038391 0.007059 0.000197 22 H -0.000024 -0.000275 0.000014 0.001827 -0.005805 -0.034290 23 H -0.000001 0.000014 -0.000275 -0.005807 0.001828 0.002205 13 14 15 16 17 18 1 C -0.008676 -0.016334 0.108677 0.000046 0.000247 0.000944 2 O 0.000172 0.000367 -0.020447 0.000455 -0.000013 -0.000014 3 C 0.000003 0.000003 0.001062 0.000109 0.000109 -0.000074 4 C -0.016327 -0.008677 -0.005098 0.000247 0.000047 -0.008924 5 H 0.000003 0.000003 -0.000104 0.000002 0.000002 0.000000 6 H -0.000003 -0.000003 0.000223 0.000088 0.000088 0.000003 7 O 0.000367 0.000172 -0.000063 -0.000013 0.000455 0.000694 8 H -0.002067 0.000177 0.001566 0.000012 -0.000105 0.000007 9 H 0.000177 -0.002065 -0.025387 -0.000105 0.000012 -0.000045 10 C -0.030118 -0.024796 0.567559 0.366954 -0.050070 0.007059 11 C -0.024796 -0.030116 -0.040452 -0.050069 0.366953 -0.038390 12 C 0.371243 -0.035092 -0.023077 0.005863 -0.049076 0.361728 13 C 5.075081 0.329147 -0.035090 -0.000116 0.005622 -0.053192 14 C 0.329147 5.075083 0.371236 0.005622 -0.000116 0.005215 15 C -0.035090 0.371236 4.996755 -0.049076 0.005863 0.000197 16 H -0.000116 0.005622 -0.049076 0.612031 -0.007056 -0.000146 17 H 0.005622 -0.000116 0.005863 -0.007056 0.612033 -0.007911 18 H -0.053192 0.005215 0.000197 -0.000146 -0.007911 0.610156 19 H 0.356909 -0.028744 0.001628 0.000016 -0.000185 -0.001211 20 H -0.028745 0.356912 -0.037707 -0.000185 0.000016 -0.000165 21 H 0.005215 -0.053191 0.361728 -0.007911 -0.000146 -0.000003 22 H 0.368643 -0.035154 0.002206 -0.000002 -0.000064 -0.000542 23 H -0.035154 0.368642 -0.034290 -0.000064 -0.000002 -0.000109 19 20 21 22 23 1 C 0.000464 -0.005287 -0.008927 0.000388 0.002106 2 O -0.000004 0.000142 0.000695 -0.000001 -0.000024 3 C -0.000011 -0.000011 -0.000074 0.000000 0.000000 4 C -0.005289 0.000464 0.000945 0.002106 0.000388 5 H 0.000001 0.000001 0.000000 0.000000 0.000000 6 H -0.000001 -0.000001 0.000003 0.000000 0.000000 7 O 0.000142 -0.000004 -0.000014 -0.000024 -0.000001 8 H 0.007913 -0.000510 -0.000045 -0.000275 0.000014 9 H -0.000511 0.007912 0.000007 0.000014 -0.000275 10 C 0.000899 0.003490 -0.038391 0.001827 -0.005807 11 C 0.003489 0.000899 0.007059 -0.005805 0.001828 12 C -0.037710 0.001629 0.000197 -0.034290 0.002205 13 C 0.356909 -0.028745 0.005215 0.368643 -0.035154 14 C -0.028744 0.356912 -0.053191 -0.035154 0.368642 15 C 0.001628 -0.037707 0.361728 0.002206 -0.034290 16 H 0.000016 -0.000185 -0.007911 -0.000002 -0.000064 17 H -0.000185 0.000016 -0.000146 -0.000064 -0.000002 18 H -0.001211 -0.000165 -0.000003 -0.000542 -0.000109 19 H 0.625250 -0.011487 -0.000165 -0.043450 0.004712 20 H -0.011487 0.625243 -0.001212 0.004711 -0.043449 21 H -0.000165 -0.001212 0.610153 -0.000109 -0.000542 22 H -0.043450 0.004711 -0.000109 0.601473 -0.010679 23 H 0.004712 -0.043449 -0.000542 -0.010679 0.601471 Mulliken charges: 1 1 C 0.078405 2 O -0.478343 3 C 0.207923 4 C 0.078413 5 H 0.126010 6 H 0.152581 7 O -0.478333 8 H 0.160070 9 H 0.160068 10 C -0.101592 11 C -0.101589 12 C -0.147906 13 C -0.278297 14 C -0.278293 15 C -0.147910 16 H 0.123299 17 H 0.123300 18 H 0.124723 19 H 0.127345 20 H 0.127346 21 H 0.124727 22 H 0.149027 23 H 0.149028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238473 2 O -0.478343 3 C 0.486514 4 C 0.238483 7 O -0.478333 10 C 0.021708 11 C 0.021711 12 C -0.023183 13 C -0.001926 14 C -0.001919 15 C -0.023183 APT charges: 1 1 C -0.367694 2 O -0.293059 3 C -0.634933 4 C -0.367710 5 H 0.553531 6 H 0.467238 7 O -0.293030 8 H 0.471986 9 H 0.471982 10 C -0.457303 11 C -0.457293 12 C -0.547907 13 C -0.928956 14 C -0.928973 15 C -0.547890 16 H 0.484415 17 H 0.484428 18 H 0.474800 19 H 0.388658 20 H 0.388691 21 H 0.474779 22 H 0.582130 23 H 0.582111 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.104288 2 O -0.293059 3 C 0.385836 4 C 0.104276 7 O -0.293030 10 C 0.027111 11 C 0.027135 12 C -0.073107 13 C 0.041831 14 C 0.041830 15 C -0.073111 Electronic spatial extent (au): = 1485.1633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5571 YY= -66.3030 ZZ= -62.1438 XY= 0.0000 XZ= -2.8239 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4442 YY= -2.3017 ZZ= 1.8575 XY= 0.0000 XZ= -2.8239 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7711 YYY= 0.0003 ZZZ= -0.9026 XYY= 4.0792 XXY= 0.0004 XXZ= 0.4498 XZZ= -11.0203 YZZ= 0.0004 YYZ= -2.8064 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8951 YYYY= -453.5178 ZZZZ= -374.8179 XXXY= -0.0013 XXXZ= -18.8603 YYYX= 0.0012 YYYZ= 0.0003 ZZZX= -10.3963 ZZZY= 0.0007 XXYY= -281.2219 XXZZ= -255.2263 YYZZ= -134.5001 XXYZ= -0.0005 YYXZ= -1.1862 ZZXY= 0.0001 N-N= 6.491462783976D+02 E-N=-2.463400349456D+03 KE= 4.958692717545D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026231 2 O -19.168142 29.026388 3 O -10.286019 15.888299 4 O -10.237378 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887771 8 O -10.184998 15.891296 9 O -10.184983 15.885118 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102110 2.290462 13 O -1.006402 2.783783 14 O -0.830583 1.393775 15 O -0.761097 1.732923 16 O -0.735993 1.473514 17 O -0.729959 1.511908 18 O -0.641461 1.871418 19 O -0.607847 1.696126 20 O -0.606734 1.505751 21 O -0.585295 1.405903 22 O -0.528808 1.344201 23 O -0.500669 1.235669 24 O -0.494693 0.988525 25 O -0.470843 1.372464 26 O -0.453093 1.129686 27 O -0.451444 1.558062 28 O -0.439884 1.455826 29 O -0.408474 1.373778 30 O -0.397519 1.222882 31 O -0.388482 1.335120 32 O -0.379528 1.738192 33 O -0.362684 1.577456 34 O -0.351210 2.030063 35 O -0.345826 1.372117 36 O -0.328493 2.080064 37 O -0.322521 1.474891 38 O -0.317249 1.376128 39 O -0.274648 1.485723 40 O -0.196483 1.364447 41 O -0.190520 1.731242 42 V -0.004621 1.485920 43 V 0.015431 1.609499 44 V 0.081001 0.915251 45 V 0.109308 1.687702 46 V 0.112675 1.183785 47 V 0.119654 0.934090 48 V 0.130577 1.027787 49 V 0.133832 1.168501 50 V 0.145667 1.769721 51 V 0.154505 1.476327 52 V 0.169648 1.340532 53 V 0.171649 1.166093 54 V 0.175193 1.480603 55 V 0.180017 1.673822 56 V 0.197234 1.280028 57 V 0.202999 1.210219 58 V 0.212514 2.247457 59 V 0.242898 1.377337 60 V 0.243184 1.426393 61 V 0.247892 1.298388 62 V 0.305768 1.659872 63 V 0.317431 1.461579 64 V 0.328666 1.784489 65 V 0.375847 2.420487 66 V 0.435524 1.974858 67 V 0.470780 1.836079 68 V 0.482678 1.849486 69 V 0.487320 1.723704 70 V 0.505738 1.943690 71 V 0.530410 2.088755 72 V 0.534102 2.109068 73 V 0.546823 2.682764 74 V 0.570172 2.010561 75 V 0.573646 2.105177 76 V 0.582497 1.892968 77 V 0.582919 2.333114 78 V 0.605968 2.037514 79 V 0.626451 1.941508 80 V 0.646685 2.544740 81 V 0.651716 2.585731 82 V 0.680283 2.396461 83 V 0.691768 2.207412 84 V 0.725479 2.419982 85 V 0.738151 2.502925 86 V 0.747090 2.102202 87 V 0.763056 2.595441 88 V 0.804861 2.689980 89 V 0.813019 2.493284 90 V 0.824741 2.636305 91 V 0.835674 2.550309 92 V 0.847820 2.543898 93 V 0.849115 2.717497 94 V 0.859123 2.467504 95 V 0.866605 2.758926 96 V 0.882307 2.477176 97 V 0.888054 2.763385 98 V 0.891083 2.716577 99 V 0.897253 2.421018 100 V 0.904019 2.640370 101 V 0.919497 2.645912 102 V 0.950556 2.581717 103 V 0.962273 2.723175 104 V 0.973372 2.502561 105 V 0.985600 2.702006 106 V 1.011347 2.626755 107 V 1.053436 2.444073 108 V 1.076130 2.863389 109 V 1.120419 2.670351 110 V 1.129679 2.448713 111 V 1.140315 2.491339 112 V 1.148116 2.912331 113 V 1.199610 2.731583 114 V 1.202989 2.410019 115 V 1.251521 2.443012 116 V 1.289967 2.614920 117 V 1.314314 3.088018 118 V 1.329333 2.513766 119 V 1.399912 2.550923 120 V 1.415035 2.593778 121 V 1.441396 2.613842 122 V 1.462971 2.614742 123 V 1.486726 2.665721 124 V 1.533135 2.751265 125 V 1.563889 2.815504 126 V 1.584148 2.784690 127 V 1.628994 2.826449 128 V 1.644035 2.794680 129 V 1.679830 2.875043 130 V 1.732435 2.883916 131 V 1.746844 2.873350 132 V 1.759797 3.108724 133 V 1.792168 3.008135 134 V 1.857995 3.081151 135 V 1.870885 3.167647 136 V 1.893829 3.375179 137 V 1.898631 3.265987 138 V 1.944169 3.272823 139 V 1.961287 3.454042 140 V 1.963135 3.440021 141 V 1.988866 3.731199 142 V 2.013170 3.677517 143 V 2.015463 3.676439 144 V 2.023235 3.500482 145 V 2.059270 3.569049 146 V 2.077819 3.498423 147 V 2.098802 3.469703 148 V 2.113559 3.535477 149 V 2.181206 3.674481 150 V 2.183702 3.631514 151 V 2.237850 3.551357 152 V 2.261895 3.625835 153 V 2.278249 3.581007 154 V 2.279632 3.533983 155 V 2.316285 3.724507 156 V 2.318616 3.591502 157 V 2.372399 3.754121 158 V 2.414594 3.847205 159 V 2.448607 3.809408 160 V 2.459893 3.794914 161 V 2.464058 3.874386 162 V 2.482324 3.840143 163 V 2.510890 4.035259 164 V 2.550393 3.953438 165 V 2.590767 4.382802 166 V 2.633654 4.414820 167 V 2.648750 4.252934 168 V 2.674129 4.230539 169 V 2.691907 4.389543 170 V 2.701516 4.314802 171 V 2.754768 4.306870 172 V 2.767573 4.287557 173 V 2.803463 4.638560 174 V 2.888694 4.501867 175 V 2.896756 4.660104 176 V 2.943394 4.756896 177 V 3.132756 4.935458 178 V 3.137583 4.878457 179 V 4.011859 10.923827 180 V 4.124326 10.774106 181 V 4.127731 10.127346 182 V 4.223114 10.317880 183 V 4.288367 10.231853 184 V 4.360764 10.435635 185 V 4.379910 10.329767 186 V 4.448623 10.394584 187 V 4.509001 10.502705 188 V 4.603256 10.567472 189 V 4.870959 11.529680 Total kinetic energy from orbitals= 4.958692717545D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.474 0.002 176.000 16.889 -0.002 166.126 Calling FoFJK, ICntrl= 100147 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 0.000001732 -0.000001843 0.000002105 2 8 0.000005801 -0.000004032 -0.000000352 3 6 -0.000005231 0.000010232 0.000000981 4 6 0.000006241 0.000001123 0.000001933 5 1 -0.000000147 0.000001260 0.000002075 6 1 -0.000001054 -0.000000973 0.000001776 7 8 -0.000006891 -0.000007618 -0.000000868 8 1 0.000001669 0.000000380 0.000000548 9 1 0.000000900 0.000000812 -0.000000263 10 6 -0.000000664 -0.000000216 -0.000000783 11 6 -0.000000510 0.000000581 -0.000001616 12 6 -0.000001385 0.000000449 0.000001412 13 6 0.000000823 -0.000000794 -0.000001028 14 6 0.000000352 -0.000000238 -0.000001606 15 6 -0.000001024 0.000000108 0.000001809 16 1 -0.000001145 0.000000067 -0.000000172 17 1 -0.000001029 0.000000190 -0.000000140 18 1 -0.000000023 -0.000000172 -0.000000650 19 1 0.000000723 0.000000015 -0.000000890 20 1 0.000001049 -0.000000025 -0.000000636 21 1 -0.000001196 0.000000359 -0.000000090 22 1 0.000000775 -0.000000157 -0.000001752 23 1 0.000000234 0.000000494 -0.000001794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010232 RMS 0.000002385 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007576 RMS 0.000000980 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02814 0.00047 0.00208 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 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08428 Eigenvalues --- 0.08962 0.09810 0.10320 0.11072 0.11541 Eigenvalues --- 0.11834 0.12364 0.13155 0.14699 0.17379 Eigenvalues --- 0.22025 0.23168 0.24435 0.26721 0.28152 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32655 Eigenvalues --- 0.32770 0.33124 0.34547 0.35130 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40530 Eigenvalues --- 0.42061 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R4 R11 D5 D7 D2 1 0.54417 0.54415 -0.15998 0.15998 -0.14213 D32 D53 D59 D86 D67 1 0.14212 -0.12528 0.12527 0.11899 -0.11899 RFO step: Lambda0=1.113668116D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006737 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 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R2 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R3 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R4 4.34825 0.00000 0.00000 0.00008 0.00008 4.34832 R5 2.68442 -0.00001 0.00000 -0.00002 -0.00002 2.68440 R6 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R7 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R8 2.68437 0.00001 0.00000 0.00003 0.00003 2.68440 R9 2.63214 -0.00001 0.00000 -0.00001 -0.00001 2.63212 R10 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R11 4.34845 0.00000 0.00000 -0.00013 -0.00013 4.34832 R12 4.42189 0.00000 0.00000 0.00010 0.00010 4.42199 R13 4.42203 0.00000 0.00000 -0.00004 -0.00004 4.42199 R14 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R15 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R18 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R19 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R20 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R21 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R22 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R23 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R25 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R26 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R27 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 A1 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A2 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A3 1.78480 0.00000 0.00000 0.00003 0.00003 1.78483 A4 2.22088 0.00000 0.00000 0.00000 0.00000 2.22089 A5 1.86840 0.00000 0.00000 -0.00002 -0.00002 1.86838 A6 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A7 1.84719 0.00000 0.00000 0.00002 0.00002 1.84721 A8 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A9 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A10 1.87259 0.00000 0.00000 0.00002 0.00002 1.87260 A11 1.93005 0.00000 0.00000 -0.00001 -0.00001 1.93005 A12 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A13 1.91222 0.00000 0.00000 -0.00001 -0.00001 1.91220 A14 1.90154 0.00000 0.00000 0.00001 0.00001 1.90156 A15 2.22091 0.00000 0.00000 -0.00003 -0.00003 2.22089 A16 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A17 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A18 1.78486 0.00000 0.00000 -0.00003 -0.00003 1.78483 A19 1.54600 0.00000 0.00000 0.00005 0.00005 1.54605 A20 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A21 1.81541 0.00000 0.00000 0.00000 0.00000 1.81541 A22 1.81545 0.00000 0.00000 -0.00004 -0.00004 1.81541 A23 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A24 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A25 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A26 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A27 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A28 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A29 1.69847 0.00000 0.00000 0.00002 0.00002 1.69849 A30 1.64390 0.00000 0.00000 0.00004 0.00004 1.64394 A31 1.73628 0.00000 0.00000 -0.00002 -0.00002 1.73626 A32 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A33 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A34 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A35 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A36 1.92273 0.00000 0.00000 0.00000 0.00000 1.92274 A37 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A38 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A39 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A40 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A41 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A42 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A43 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A44 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A45 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A46 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A47 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A48 1.64396 0.00000 0.00000 -0.00003 -0.00003 1.64394 A49 1.73622 0.00000 0.00000 0.00004 0.00004 1.73626 A50 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A51 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A52 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A53 1.77316 0.00000 0.00000 -0.00005 -0.00005 1.77312 A54 1.77307 0.00000 0.00000 0.00005 0.00005 1.77312 D1 0.18726 0.00000 0.00000 -0.00009 -0.00009 0.18717 D2 -2.47166 0.00000 0.00000 -0.00008 -0.00008 -2.47174 D3 2.16075 0.00000 0.00000 -0.00010 -0.00010 2.16065 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -2.59244 0.00000 0.00000 0.00005 0.00005 -2.59239 D6 1.91797 0.00000 0.00000 -0.00003 -0.00003 1.91794 D7 2.59242 0.00000 0.00000 -0.00002 -0.00002 2.59240 D8 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D9 -1.77281 0.00000 0.00000 -0.00004 -0.00004 -1.77285 D10 -1.91791 0.00000 0.00000 -0.00003 -0.00003 -1.91794 D11 1.77283 0.00000 0.00000 0.00002 0.00002 1.77285 D12 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D13 -2.44526 0.00000 0.00000 -0.00007 -0.00007 -2.44533 D14 1.28047 0.00000 0.00000 -0.00006 -0.00006 1.28041 D15 -0.64754 0.00000 0.00000 -0.00003 -0.00003 -0.64757 D16 -1.00149 0.00000 0.00000 0.00004 0.00004 -1.00145 D17 -3.12505 0.00000 0.00000 0.00003 0.00003 -3.12502 D18 1.11266 0.00000 0.00000 0.00004 0.00004 1.11270 D19 0.99646 0.00000 0.00000 0.00005 0.00005 0.99651 D20 -1.12710 0.00000 0.00000 0.00004 0.00004 -1.12706 D21 3.11061 0.00000 0.00000 0.00005 0.00005 3.11066 D22 -3.03991 0.00000 0.00000 0.00005 0.00005 -3.03987 D23 1.11971 0.00000 0.00000 0.00004 0.00004 1.11975 D24 -0.92577 0.00000 0.00000 0.00005 0.00005 -0.92572 D25 1.78308 0.00000 0.00000 0.00016 0.00016 1.78325 D26 -2.37620 0.00000 0.00000 0.00016 0.00016 -2.37604 D27 -0.30160 0.00000 0.00000 0.00016 0.00016 -0.30144 D28 0.30161 0.00000 0.00000 -0.00017 -0.00017 0.30144 D29 -1.78308 0.00000 0.00000 -0.00017 -0.00017 -1.78325 D30 2.37618 0.00000 0.00000 -0.00015 -0.00015 2.37604 D31 -0.18728 0.00000 0.00000 0.00011 0.00011 -0.18717 D32 2.47168 0.00000 0.00000 0.00006 0.00006 2.47174 D33 -2.16075 0.00000 0.00000 0.00010 0.00010 -2.16065 D34 -1.28029 0.00000 0.00000 -0.00012 -0.00012 -1.28041 D35 2.44539 0.00000 0.00000 -0.00007 -0.00007 2.44533 D36 0.64763 0.00000 0.00000 -0.00006 -0.00006 0.64757 D37 -0.99655 0.00000 0.00000 0.00004 0.00004 -0.99651 D38 1.12702 0.00000 0.00000 0.00004 0.00004 1.12706 D39 -3.11070 0.00000 0.00000 0.00004 0.00004 -3.11066 D40 1.00140 0.00000 0.00000 0.00005 0.00005 1.00145 D41 3.12497 0.00000 0.00000 0.00005 0.00005 3.12502 D42 -1.11275 0.00000 0.00000 0.00005 0.00005 -1.11270 D43 3.03982 0.00000 0.00000 0.00005 0.00005 3.03987 D44 -1.11980 0.00000 0.00000 0.00005 0.00005 -1.11975 D45 0.92567 0.00000 0.00000 0.00005 0.00005 0.92572 D46 -0.34161 0.00000 0.00000 0.00012 0.00012 -0.34149 D47 0.34142 0.00000 0.00000 0.00008 0.00008 0.34149 D48 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D49 2.89300 0.00000 0.00000 -0.00001 -0.00001 2.89298 D50 -2.89297 0.00000 0.00000 -0.00002 -0.00002 -2.89298 D51 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D52 -1.15237 0.00000 0.00000 0.00002 0.00002 -1.15234 D53 0.58098 0.00000 0.00000 -0.00002 -0.00002 0.58096 D54 -2.98723 0.00000 0.00000 -0.00001 -0.00001 -2.98724 D55 1.73967 0.00000 0.00000 0.00003 0.00003 1.73970 D56 -2.81017 0.00000 0.00000 -0.00001 -0.00001 -2.81018 D57 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D58 1.15232 0.00000 0.00000 0.00003 0.00003 1.15234 D59 -0.58093 0.00000 0.00000 -0.00003 -0.00003 -0.58096 D60 2.98723 0.00000 0.00000 0.00001 0.00001 2.98724 D61 -1.73973 0.00000 0.00000 0.00003 0.00003 -1.73970 D62 2.81021 0.00000 0.00000 -0.00002 -0.00002 2.81018 D63 0.09518 0.00000 0.00000 0.00002 0.00002 0.09520 D64 -1.21347 0.00000 0.00000 0.00005 0.00005 -1.21342 D65 0.96148 0.00000 0.00000 0.00005 0.00005 0.96153 D66 2.96115 0.00000 0.00000 0.00005 0.00005 2.96120 D67 0.55038 0.00000 0.00000 0.00010 0.00010 0.55048 D68 2.72533 0.00000 0.00000 0.00009 0.00009 2.72543 D69 -1.55818 0.00000 0.00000 0.00010 0.00010 -1.55809 D70 -3.00540 0.00000 0.00000 0.00006 0.00006 -3.00534 D71 -0.83044 0.00000 0.00000 0.00005 0.00005 -0.83039 D72 1.16922 0.00000 0.00000 0.00006 0.00006 1.16928 D73 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D74 2.16744 0.00000 0.00000 -0.00013 -0.00013 2.16732 D75 -2.09719 0.00000 0.00000 -0.00013 -0.00013 -2.09732 D76 -2.16720 0.00000 0.00000 -0.00012 -0.00012 -2.16732 D77 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D78 2.01868 0.00000 0.00000 -0.00013 -0.00013 2.01855 D79 2.09744 0.00000 0.00000 -0.00012 -0.00012 2.09732 D80 -2.01842 0.00000 0.00000 -0.00013 -0.00013 -2.01855 D81 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D82 -0.61976 0.00000 0.00000 -0.00004 -0.00004 -0.61980 D83 1.57375 0.00000 0.00000 -0.00004 -0.00004 1.57371 D84 -2.64952 0.00000 0.00000 -0.00004 -0.00004 -2.64956 D85 1.21338 0.00000 0.00000 0.00005 0.00005 1.21342 D86 -0.55057 0.00000 0.00000 0.00009 0.00009 -0.55048 D87 3.00526 0.00000 0.00000 0.00008 0.00008 3.00534 D88 -0.96158 0.00000 0.00000 0.00005 0.00005 -0.96153 D89 -2.72552 0.00000 0.00000 0.00009 0.00009 -2.72543 D90 0.83031 0.00000 0.00000 0.00008 0.00008 0.83039 D91 -2.96125 0.00000 0.00000 0.00005 0.00005 -2.96120 D92 1.55799 0.00000 0.00000 0.00010 0.00010 1.55809 D93 -1.16937 0.00000 0.00000 0.00009 0.00009 -1.16928 D94 -1.57368 0.00000 0.00000 -0.00003 -0.00003 -1.57371 D95 0.61983 0.00000 0.00000 -0.00003 -0.00003 0.61980 D96 2.64959 0.00000 0.00000 -0.00003 -0.00003 2.64956 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000372 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-7.937742D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3834 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0814 -DE/DX = 0.0 ! ! R4 R(1,15) 2.301 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4205 -DE/DX = 0.0 ! ! R6 R(3,5) 1.1045 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0936 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4205 -DE/DX = 0.0 ! ! R9 R(4,7) 1.3929 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0814 -DE/DX = 0.0 ! ! R11 R(4,12) 2.3011 -DE/DX = 0.0 ! ! R12 R(8,19) 2.34 -DE/DX = 0.0 ! ! R13 R(9,20) 2.34 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4114 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3828 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0871 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3828 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0871 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5146 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0889 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5577 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0983 -DE/DX = 0.0 ! ! R23 R(13,22) 1.0987 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5146 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0983 -DE/DX = 0.0 ! ! R26 R(14,23) 1.0987 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0889 -DE/DX = 0.0 ! ! A1 A(2,1,4) 108.951 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.4623 -DE/DX = 0.0 ! ! A3 A(2,1,15) 102.2617 -DE/DX = 0.0 ! ! A4 A(4,1,9) 127.2473 -DE/DX = 0.0 ! ! A5 A(4,1,15) 107.0515 -DE/DX = 0.0 ! ! A6 A(9,1,15) 88.5821 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.8362 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.8908 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.5604 -DE/DX = 0.0 ! ! A10 A(2,3,7) 107.2912 -DE/DX = 0.0 ! ! A11 A(5,3,6) 110.5839 -DE/DX = 0.0 ! ! A12 A(5,3,7) 109.8905 -DE/DX = 0.0 ! ! A13 A(6,3,7) 109.562 -DE/DX = 0.0 ! ! A14 A(1,4,7) 108.9504 -DE/DX = 0.0 ! ! A15 A(1,4,8) 127.2491 -DE/DX = 0.0 ! ! A16 A(1,4,12) 107.0492 -DE/DX = 0.0 ! ! A17 A(7,4,8) 116.4624 -DE/DX = 0.0 ! ! A18 A(7,4,12) 102.2651 -DE/DX = 0.0 ! ! A19 A(8,4,12) 88.5793 -DE/DX = 0.0 ! ! A20 A(3,7,4) 105.8372 -DE/DX = 0.0 ! ! A21 A(4,8,19) 104.0155 -DE/DX = 0.0 ! ! A22 A(1,9,20) 104.0174 -DE/DX = 0.0 ! ! A23 A(11,10,15) 118.541 -DE/DX = 0.0 ! ! A24 A(11,10,16) 119.7619 -DE/DX = 0.0 ! ! A25 A(15,10,16) 120.1312 -DE/DX = 0.0 ! ! A26 A(10,11,12) 118.5414 -DE/DX = 0.0 ! ! A27 A(10,11,17) 119.762 -DE/DX = 0.0 ! ! A28 A(12,11,17) 120.1308 -DE/DX = 0.0 ! ! A29 A(4,12,11) 97.3151 -DE/DX = 0.0 ! ! A30 A(4,12,13) 94.1886 -DE/DX = 0.0 ! ! A31 A(4,12,18) 99.4816 -DE/DX = 0.0 ! ! A32 A(11,12,13) 120.6696 -DE/DX = 0.0 ! ! A33 A(11,12,18) 119.0006 -DE/DX = 0.0 ! ! A34 A(13,12,18) 115.9486 -DE/DX = 0.0 ! ! A35 A(12,13,14) 112.8256 -DE/DX = 0.0 ! ! A36 A(12,13,19) 110.1646 -DE/DX = 0.0 ! ! A37 A(12,13,22) 108.0583 -DE/DX = 0.0 ! ! A38 A(14,13,19) 110.963 -DE/DX = 0.0 ! ! A39 A(14,13,22) 109.1839 -DE/DX = 0.0 ! ! A40 A(19,13,22) 105.3236 -DE/DX = 0.0 ! ! A41 A(13,14,15) 112.8254 -DE/DX = 0.0 ! ! A42 A(13,14,20) 110.9627 -DE/DX = 0.0 ! ! A43 A(13,14,23) 109.1839 -DE/DX = 0.0 ! ! A44 A(15,14,20) 110.1652 -DE/DX = 0.0 ! ! A45 A(15,14,23) 108.0578 -DE/DX = 0.0 ! ! A46 A(20,14,23) 105.324 -DE/DX = 0.0 ! ! A47 A(1,15,10) 97.3179 -DE/DX = 0.0 ! ! A48 A(1,15,14) 94.192 -DE/DX = 0.0 ! ! A49 A(1,15,21) 99.4781 -DE/DX = 0.0 ! ! A50 A(10,15,14) 120.6681 -DE/DX = 0.0 ! ! A51 A(10,15,21) 119.0005 -DE/DX = 0.0 ! ! A52 A(14,15,21) 115.9491 -DE/DX = 0.0 ! ! A53 A(8,19,13) 101.5948 -DE/DX = 0.0 ! ! A54 A(9,20,14) 101.5893 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 10.7292 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -141.6155 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 123.802 -DE/DX = 0.0 ! ! D4 D(2,1,4,7) 0.0005 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -148.5359 -DE/DX = 0.0 ! ! D6 D(2,1,4,12) 109.8915 -DE/DX = 0.0 ! ! D7 D(9,1,4,7) 148.5345 -DE/DX = 0.0 ! ! D8 D(9,1,4,8) -0.0018 -DE/DX = 0.0 ! ! D9 D(9,1,4,12) -101.5745 -DE/DX = 0.0 ! ! D10 D(15,1,4,7) -109.888 -DE/DX = 0.0 ! ! D11 D(15,1,4,8) 101.5756 -DE/DX = 0.0 ! ! D12 D(15,1,4,12) 0.003 -DE/DX = 0.0 ! ! D13 D(2,1,9,20) -140.1031 -DE/DX = 0.0 ! ! D14 D(4,1,9,20) 73.3653 -DE/DX = 0.0 ! ! D15 D(15,1,9,20) -37.1012 -DE/DX = 0.0 ! ! D16 D(2,1,15,10) -57.3809 -DE/DX = 0.0 ! ! D17 D(2,1,15,14) -179.0522 -DE/DX = 0.0 ! ! D18 D(2,1,15,21) 63.7506 -DE/DX = 0.0 ! ! D19 D(4,1,15,10) 57.0932 -DE/DX = 0.0 ! ! D20 D(4,1,15,14) -64.5781 -DE/DX = 0.0 ! ! D21 D(4,1,15,21) 178.2247 -DE/DX = 0.0 ! ! D22 D(9,1,15,10) -174.1741 -DE/DX = 0.0 ! ! D23 D(9,1,15,14) 64.1546 -DE/DX = 0.0 ! ! D24 D(9,1,15,21) -53.0426 -DE/DX = 0.0 ! ! D25 D(1,2,3,5) 102.1631 -DE/DX = 0.0 ! ! D26 D(1,2,3,6) -136.146 -DE/DX = 0.0 ! ! D27 D(1,2,3,7) -17.2804 -DE/DX = 0.0 ! ! D28 D(2,3,7,4) 17.2807 -DE/DX = 0.0 ! ! D29 D(5,3,7,4) -102.1629 -DE/DX = 0.0 ! ! D30 D(6,3,7,4) 136.1453 -DE/DX = 0.0 ! ! D31 D(1,4,7,3) -10.7302 -DE/DX = 0.0 ! ! D32 D(8,4,7,3) 141.6171 -DE/DX = 0.0 ! ! D33 D(12,4,7,3) -123.8018 -DE/DX = 0.0 ! ! D34 D(1,4,8,19) -73.3553 -DE/DX = 0.0 ! ! D35 D(7,4,8,19) 140.1108 -DE/DX = 0.0 ! ! D36 D(12,4,8,19) 37.1064 -DE/DX = 0.0 ! ! D37 D(1,4,12,11) -57.0982 -DE/DX = 0.0 ! ! D38 D(1,4,12,13) 64.5734 -DE/DX = 0.0 ! ! D39 D(1,4,12,18) -178.23 -DE/DX = 0.0 ! ! D40 D(7,4,12,11) 57.3758 -DE/DX = 0.0 ! ! D41 D(7,4,12,13) 179.0475 -DE/DX = 0.0 ! ! D42 D(7,4,12,18) -63.7559 -DE/DX = 0.0 ! ! D43 D(8,4,12,11) 174.1687 -DE/DX = 0.0 ! ! D44 D(8,4,12,13) -64.1596 -DE/DX = 0.0 ! ! D45 D(8,4,12,18) 53.037 -DE/DX = 0.0 ! ! D46 D(4,8,19,13) -19.573 -DE/DX = 0.0 ! ! D47 D(1,9,20,14) 19.5617 -DE/DX = 0.0 ! ! D48 D(15,10,11,12) 0.0006 -DE/DX = 0.0 ! ! D49 D(15,10,11,17) 165.7566 -DE/DX = 0.0 ! ! D50 D(16,10,11,12) -165.7548 -DE/DX = 0.0 ! ! D51 D(16,10,11,17) 0.0011 -DE/DX = 0.0 ! ! D52 D(11,10,15,1) -66.0258 -DE/DX = 0.0 ! ! D53 D(11,10,15,14) 33.2878 -DE/DX = 0.0 ! ! D54 D(11,10,15,21) -171.1558 -DE/DX = 0.0 ! ! D55 D(16,10,15,1) 99.6756 -DE/DX = 0.0 ! ! D56 D(16,10,15,14) -161.0109 -DE/DX = 0.0 ! ! D57 D(16,10,15,21) -5.4544 -DE/DX = 0.0 ! ! D58 D(10,11,12,4) 66.023 -DE/DX = 0.0 ! ! D59 D(10,11,12,13) -33.285 -DE/DX = 0.0 ! ! D60 D(10,11,12,18) 171.1555 -DE/DX = 0.0 ! ! D61 D(17,11,12,4) -99.6789 -DE/DX = 0.0 ! ! D62 D(17,11,12,13) 161.013 -DE/DX = 0.0 ! ! D63 D(17,11,12,18) 5.4536 -DE/DX = 0.0 ! ! D64 D(4,12,13,14) -69.5269 -DE/DX = 0.0 ! ! D65 D(4,12,13,19) 55.0887 -DE/DX = 0.0 ! ! D66 D(4,12,13,22) 169.6612 -DE/DX = 0.0 ! ! D67 D(11,12,13,14) 31.5345 -DE/DX = 0.0 ! ! D68 D(11,12,13,19) 156.15 -DE/DX = 0.0 ! ! D69 D(11,12,13,22) -89.2774 -DE/DX = 0.0 ! ! D70 D(18,12,13,14) -172.1965 -DE/DX = 0.0 ! ! D71 D(18,12,13,19) -47.5809 -DE/DX = 0.0 ! ! D72 D(18,12,13,22) 66.9916 -DE/DX = 0.0 ! ! D73 D(12,13,14,15) 0.0068 -DE/DX = 0.0 ! ! D74 D(12,13,14,20) 124.1854 -DE/DX = 0.0 ! ! D75 D(12,13,14,23) -120.1602 -DE/DX = 0.0 ! ! D76 D(19,13,14,15) -124.1713 -DE/DX = 0.0 ! ! D77 D(19,13,14,20) 0.0073 -DE/DX = 0.0 ! ! D78 D(19,13,14,23) 115.6617 -DE/DX = 0.0 ! ! D79 D(22,13,14,15) 120.1745 -DE/DX = 0.0 ! ! D80 D(22,13,14,20) -115.6469 -DE/DX = 0.0 ! ! D81 D(22,13,14,23) 0.0076 -DE/DX = 0.0 ! ! D82 D(12,13,19,8) -35.5096 -DE/DX = 0.0 ! ! D83 D(14,13,19,8) 90.1693 -DE/DX = 0.0 ! ! D84 D(22,13,19,8) -151.8065 -DE/DX = 0.0 ! ! D85 D(13,14,15,1) 69.5213 -DE/DX = 0.0 ! ! D86 D(13,14,15,10) -31.5451 -DE/DX = 0.0 ! ! D87 D(13,14,15,21) 172.1889 -DE/DX = 0.0 ! ! D88 D(20,14,15,1) -55.0942 -DE/DX = 0.0 ! ! D89 D(20,14,15,10) -156.1607 -DE/DX = 0.0 ! ! D90 D(20,14,15,21) 47.5733 -DE/DX = 0.0 ! ! D91 D(23,14,15,1) -169.6673 -DE/DX = 0.0 ! ! D92 D(23,14,15,10) 89.2662 -DE/DX = 0.0 ! ! D93 D(23,14,15,21) -66.9998 -DE/DX = 0.0 ! ! D94 D(13,14,20,9) -90.1652 -DE/DX = 0.0 ! ! D95 D(15,14,20,9) 35.5137 -DE/DX = 0.0 ! ! D96 D(23,14,20,9) 151.8106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755801 0.691703 -0.889890 2 8 0 1.797157 1.144038 -0.083017 3 6 0 2.587516 -0.000018 0.207477 4 6 0 0.755812 -0.691695 -0.889924 5 1 0 3.494594 -0.000007 -0.422756 6 1 0 2.855914 -0.000023 1.267597 7 8 0 1.797174 -1.144040 -0.083061 8 1 0 0.450604 -1.346230 -1.694824 9 1 0 0.450601 1.346246 -1.694786 10 6 0 -0.813626 0.705650 1.466777 11 6 0 -0.813711 -0.705788 1.466726 12 6 0 -1.102929 -1.366407 0.286902 13 6 0 -2.082749 -0.778753 -0.707442 14 6 0 -2.082731 0.778908 -0.707322 15 6 0 -1.102779 1.366382 0.286997 16 1 0 -0.370308 1.245215 2.299889 17 1 0 -0.370475 -1.245469 2.299807 18 1 0 -0.964137 -2.445357 0.238272 19 1 0 -1.882760 -1.171618 -1.713410 20 1 0 -1.882860 1.171918 -1.713256 21 1 0 -0.963863 2.445319 0.238439 22 1 0 -3.087819 -1.139804 -0.449232 23 1 0 -3.087758 1.139941 -0.448924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392865 0.000000 3 C 2.244520 1.420534 0.000000 4 C 1.383398 2.259516 2.244515 0.000000 5 H 2.863156 2.074983 1.104529 2.863146 0.000000 6 H 3.089290 2.062523 1.093568 3.089294 1.806988 7 O 2.259509 2.288078 1.420507 1.392867 2.074955 8 H 2.212292 3.257693 3.161871 1.081403 3.563194 9 H 1.081402 2.109953 3.161872 2.212275 3.563194 10 C 2.831462 3.067610 3.694803 3.157491 4.757000 11 C 3.157529 3.555305 3.694884 2.831501 4.757075 12 C 3.012563 3.853527 3.936078 2.301103 4.848493 13 C 3.202014 4.375009 4.822331 2.845753 5.638639 14 C 2.845734 3.946721 4.822322 3.202084 5.638638 15 C 2.300994 2.931889 3.935943 3.012505 4.848361 16 H 3.427709 3.222791 3.831125 3.898035 4.888849 17 H 3.898115 4.010763 3.831280 3.427765 4.888996 18 H 3.751277 4.540014 4.312177 2.703032 5.128058 19 H 3.333490 4.643515 5.004580 2.805444 5.652822 20 H 2.805543 4.025044 5.004689 3.333694 5.652947 21 H 2.702876 3.069185 4.311951 3.751179 5.127830 22 H 4.280422 5.404909 5.825788 3.894677 6.680419 23 H 3.894652 4.898602 5.825728 4.280467 6.680384 6 7 8 9 10 6 H 0.000000 7 O 2.062518 0.000000 8 H 4.046446 2.109955 0.000000 9 H 4.046441 3.257674 2.692476 0.000000 10 C 3.742081 3.555225 3.975451 3.464695 0.000000 11 C 3.742179 3.067674 3.464687 3.975486 1.411438 12 C 4.301303 2.932050 2.518156 3.701220 2.401920 13 C 5.375648 3.946782 2.777558 3.450845 2.922559 14 C 5.375617 4.375054 3.450965 2.777540 2.518472 15 C 4.301150 3.853426 3.701199 2.518106 1.382772 16 H 3.608982 4.010607 4.831896 4.079403 1.087077 17 H 3.609180 3.222895 4.079387 4.831969 2.167300 18 H 4.651017 3.069449 2.635609 4.484914 3.385369 19 H 5.719621 4.025011 2.339962 3.432865 3.844577 20 H 5.719695 4.643689 3.433142 2.340037 3.387223 21 H 4.650759 4.539844 4.484871 2.635532 2.134908 22 H 6.290832 4.898699 3.756933 4.500252 3.499821 23 H 6.290723 5.404904 4.500369 3.756956 3.005028 11 12 13 14 15 11 C 0.000000 12 C 1.382769 0.000000 13 C 2.518489 1.514630 0.000000 14 C 2.922536 2.559467 1.557661 0.000000 15 C 2.401918 2.732789 2.559464 1.514629 0.000000 16 H 2.167298 3.377783 4.009107 3.491870 2.145444 17 H 1.087078 2.145437 3.491884 4.009083 3.377786 18 H 2.134907 1.088927 2.218837 3.541368 3.814571 19 H 3.387201 2.155766 1.098322 2.203804 3.324371 20 H 3.844625 3.324458 2.203800 1.098321 2.155772 21 H 3.385367 3.814570 3.541361 2.218841 1.088926 22 H 3.005134 2.129091 1.098725 2.181345 3.280760 23 H 3.499674 3.280666 2.181344 1.098724 2.129084 16 17 18 19 20 16 H 0.000000 17 H 2.490684 0.000000 18 H 4.268866 2.458067 0.000000 19 H 4.922922 4.289332 2.505063 0.000000 20 H 4.289349 4.922981 4.211555 2.343536 0.000000 21 H 2.458075 4.268871 4.890676 4.211451 2.505039 22 H 4.542119 3.866825 2.585954 1.746804 2.897195 23 H 3.866729 4.541952 4.223312 2.897283 1.746808 21 22 23 21 H 0.000000 22 H 4.223409 0.000000 23 H 2.586003 2.279745 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755801 -0.691703 -0.889890 2 8 0 -1.797157 -1.144038 -0.083017 3 6 0 -2.587516 0.000018 0.207477 4 6 0 -0.755812 0.691695 -0.889924 5 1 0 -3.494594 0.000007 -0.422756 6 1 0 -2.855914 0.000023 1.267597 7 8 0 -1.797174 1.144040 -0.083061 8 1 0 -0.450604 1.346230 -1.694824 9 1 0 -0.450601 -1.346246 -1.694786 10 6 0 0.813626 -0.705650 1.466777 11 6 0 0.813711 0.705788 1.466726 12 6 0 1.102929 1.366407 0.286902 13 6 0 2.082749 0.778753 -0.707442 14 6 0 2.082731 -0.778908 -0.707322 15 6 0 1.102779 -1.366382 0.286997 16 1 0 0.370308 -1.245215 2.299889 17 1 0 0.370475 1.245469 2.299807 18 1 0 0.964137 2.445357 0.238272 19 1 0 1.882760 1.171618 -1.713410 20 1 0 1.882860 -1.171918 -1.713256 21 1 0 0.963863 -2.445319 0.238439 22 1 0 3.087819 1.139804 -0.449232 23 1 0 3.087758 -1.139941 -0.448924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534326 0.9990565 0.9274320 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RB3LYP|6-31G(d)|C9H12O2|JAG115|17-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,0.755801,0.691703,-0.88989|O,1.797157,1.144038,-0.083017|C,2.58751 6,-0.000018,0.207477|C,0.755812,-0.691695,-0.889924|H,3.494594,-0.0000 07,-0.422756|H,2.855914,-0.000023,1.267597|O,1.797174,-1.14404,-0.0830 61|H,0.450604,-1.34623,-1.694824|H,0.450601,1.346246,-1.694786|C,-0.81 3626,0.70565,1.466777|C,-0.813711,-0.705788,1.466726|C,-1.102929,-1.36 6407,0.286902|C,-2.082749,-0.778753,-0.707442|C,-2.082731,0.778908,-0. 707322|C,-1.102779,1.366382,0.286997|H,-0.370308,1.245215,2.299889|H,- 0.370475,-1.245469,2.299807|H,-0.964137,-2.445357,0.238272|H,-1.88276, -1.171618,-1.71341|H,-1.88286,1.171918,-1.713256|H,-0.963863,2.445319, 0.238439|H,-3.087819,-1.139804,-0.449232|H,-3.087758,1.139941,-0.44892 4||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.021e-009| RMSF=2.385e-006|Dipole=-0.0502394,-0.0000171,-0.4265258|Polar=0.,0.,0. ,0.,0.,0.|Quadrupole=0.3302402,-1.7112345,1.3809943,-0.000021,2.099524 2,-0.000092|PG=C01 [X(C9H12O2)]||@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 10 minutes 17.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 17:22:01 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jag115\Desktop\transition_state_lab\two\endo_TS_b3lyp631gd_MOs.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.755801,0.691703,-0.88989 O,0,1.797157,1.144038,-0.083017 C,0,2.587516,-0.000018,0.207477 C,0,0.755812,-0.691695,-0.889924 H,0,3.494594,-0.000007,-0.422756 H,0,2.855914,-0.000023,1.267597 O,0,1.797174,-1.14404,-0.083061 H,0,0.450604,-1.34623,-1.694824 H,0,0.450601,1.346246,-1.694786 C,0,-0.813626,0.70565,1.466777 C,0,-0.813711,-0.705788,1.466726 C,0,-1.102929,-1.366407,0.286902 C,0,-2.082749,-0.778753,-0.707442 C,0,-2.082731,0.778908,-0.707322 C,0,-1.102779,1.366382,0.286997 H,0,-0.370308,1.245215,2.299889 H,0,-0.370475,-1.245469,2.299807 H,0,-0.964137,-2.445357,0.238272 H,0,-1.88276,-1.171618,-1.71341 H,0,-1.88286,1.171918,-1.713256 H,0,-0.963863,2.445319,0.238439 H,0,-3.087819,-1.139804,-0.449232 H,0,-3.087758,1.139941,-0.448924 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3834 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0814 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.301 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4205 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.1045 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0936 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.4205 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.3929 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0814 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.3011 calculate D2E/DX2 analytically ! ! R12 R(8,19) 2.34 calculate D2E/DX2 analytically ! ! R13 R(9,20) 2.34 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3828 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3828 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0871 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5146 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0889 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5577 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(13,22) 1.0987 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5146 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.0983 calculate D2E/DX2 analytically ! ! R26 R(14,23) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0889 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 108.951 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.4623 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 102.2617 calculate D2E/DX2 analytically ! ! A4 A(4,1,9) 127.2473 calculate D2E/DX2 analytically ! ! A5 A(4,1,15) 107.0515 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 88.5821 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.8362 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 109.8908 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 109.5604 calculate D2E/DX2 analytically ! ! A10 A(2,3,7) 107.2912 calculate D2E/DX2 analytically ! ! A11 A(5,3,6) 110.5839 calculate D2E/DX2 analytically ! ! A12 A(5,3,7) 109.8905 calculate D2E/DX2 analytically ! ! A13 A(6,3,7) 109.562 calculate D2E/DX2 analytically ! ! A14 A(1,4,7) 108.9504 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 127.2491 calculate D2E/DX2 analytically ! ! A16 A(1,4,12) 107.0492 calculate D2E/DX2 analytically ! ! A17 A(7,4,8) 116.4624 calculate D2E/DX2 analytically ! ! A18 A(7,4,12) 102.2651 calculate D2E/DX2 analytically ! ! A19 A(8,4,12) 88.5793 calculate D2E/DX2 analytically ! ! A20 A(3,7,4) 105.8372 calculate D2E/DX2 analytically ! ! A21 A(4,8,19) 104.0155 calculate D2E/DX2 analytically ! ! A22 A(1,9,20) 104.0174 calculate D2E/DX2 analytically ! ! A23 A(11,10,15) 118.541 calculate D2E/DX2 analytically ! ! A24 A(11,10,16) 119.7619 calculate D2E/DX2 analytically ! ! A25 A(15,10,16) 120.1312 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 118.5414 calculate D2E/DX2 analytically ! ! A27 A(10,11,17) 119.762 calculate D2E/DX2 analytically ! ! A28 A(12,11,17) 120.1308 calculate D2E/DX2 analytically ! ! A29 A(4,12,11) 97.3151 calculate D2E/DX2 analytically ! ! A30 A(4,12,13) 94.1886 calculate D2E/DX2 analytically ! ! A31 A(4,12,18) 99.4816 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 120.6696 calculate D2E/DX2 analytically ! ! A33 A(11,12,18) 119.0006 calculate D2E/DX2 analytically ! ! A34 A(13,12,18) 115.9486 calculate D2E/DX2 analytically ! ! A35 A(12,13,14) 112.8256 calculate D2E/DX2 analytically ! ! A36 A(12,13,19) 110.1646 calculate D2E/DX2 analytically ! ! A37 A(12,13,22) 108.0583 calculate D2E/DX2 analytically ! ! A38 A(14,13,19) 110.963 calculate D2E/DX2 analytically ! ! A39 A(14,13,22) 109.1839 calculate D2E/DX2 analytically ! ! A40 A(19,13,22) 105.3236 calculate D2E/DX2 analytically ! ! A41 A(13,14,15) 112.8254 calculate D2E/DX2 analytically ! ! A42 A(13,14,20) 110.9627 calculate D2E/DX2 analytically ! ! A43 A(13,14,23) 109.1839 calculate D2E/DX2 analytically ! ! A44 A(15,14,20) 110.1652 calculate D2E/DX2 analytically ! ! A45 A(15,14,23) 108.0578 calculate D2E/DX2 analytically ! ! A46 A(20,14,23) 105.324 calculate D2E/DX2 analytically ! ! A47 A(1,15,10) 97.3179 calculate D2E/DX2 analytically ! ! A48 A(1,15,14) 94.192 calculate D2E/DX2 analytically ! ! A49 A(1,15,21) 99.4781 calculate D2E/DX2 analytically ! ! A50 A(10,15,14) 120.6681 calculate D2E/DX2 analytically ! ! A51 A(10,15,21) 119.0005 calculate D2E/DX2 analytically ! ! A52 A(14,15,21) 115.9491 calculate D2E/DX2 analytically ! ! A53 A(8,19,13) 101.5948 calculate D2E/DX2 analytically ! ! A54 A(9,20,14) 101.5893 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 10.7292 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) -141.6155 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 123.802 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,7) 0.0005 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -148.5359 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,12) 109.8915 calculate D2E/DX2 analytically ! ! D7 D(9,1,4,7) 148.5345 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,8) -0.0018 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,12) -101.5745 calculate D2E/DX2 analytically ! ! D10 D(15,1,4,7) -109.888 calculate D2E/DX2 analytically ! ! D11 D(15,1,4,8) 101.5756 calculate D2E/DX2 analytically ! ! D12 D(15,1,4,12) 0.003 calculate D2E/DX2 analytically ! ! D13 D(2,1,9,20) -140.1031 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,20) 73.3653 calculate D2E/DX2 analytically ! ! D15 D(15,1,9,20) -37.1012 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,10) -57.3809 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,14) -179.0522 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,21) 63.7506 calculate D2E/DX2 analytically ! ! D19 D(4,1,15,10) 57.0932 calculate D2E/DX2 analytically ! ! D20 D(4,1,15,14) -64.5781 calculate D2E/DX2 analytically ! ! D21 D(4,1,15,21) 178.2247 calculate D2E/DX2 analytically ! ! D22 D(9,1,15,10) -174.1741 calculate D2E/DX2 analytically ! ! D23 D(9,1,15,14) 64.1546 calculate D2E/DX2 analytically ! ! D24 D(9,1,15,21) -53.0426 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,5) 102.1631 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,6) -136.146 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,7) -17.2804 calculate D2E/DX2 analytically ! ! D28 D(2,3,7,4) 17.2807 calculate D2E/DX2 analytically ! ! D29 D(5,3,7,4) -102.1629 calculate D2E/DX2 analytically ! ! D30 D(6,3,7,4) 136.1453 calculate D2E/DX2 analytically ! ! D31 D(1,4,7,3) -10.7302 calculate D2E/DX2 analytically ! ! D32 D(8,4,7,3) 141.6171 calculate D2E/DX2 analytically ! ! D33 D(12,4,7,3) -123.8018 calculate D2E/DX2 analytically ! ! D34 D(1,4,8,19) -73.3553 calculate D2E/DX2 analytically ! ! D35 D(7,4,8,19) 140.1108 calculate D2E/DX2 analytically ! ! D36 D(12,4,8,19) 37.1064 calculate D2E/DX2 analytically ! ! D37 D(1,4,12,11) -57.0982 calculate D2E/DX2 analytically ! ! D38 D(1,4,12,13) 64.5734 calculate D2E/DX2 analytically ! ! D39 D(1,4,12,18) -178.23 calculate D2E/DX2 analytically ! ! D40 D(7,4,12,11) 57.3758 calculate D2E/DX2 analytically ! ! D41 D(7,4,12,13) 179.0475 calculate D2E/DX2 analytically ! ! D42 D(7,4,12,18) -63.7559 calculate D2E/DX2 analytically ! ! D43 D(8,4,12,11) 174.1687 calculate D2E/DX2 analytically ! ! D44 D(8,4,12,13) -64.1596 calculate D2E/DX2 analytically ! ! D45 D(8,4,12,18) 53.037 calculate D2E/DX2 analytically ! ! D46 D(4,8,19,13) -19.573 calculate D2E/DX2 analytically ! ! D47 D(1,9,20,14) 19.5617 calculate D2E/DX2 analytically ! ! D48 D(15,10,11,12) 0.0006 calculate D2E/DX2 analytically ! ! D49 D(15,10,11,17) 165.7566 calculate D2E/DX2 analytically ! ! D50 D(16,10,11,12) -165.7548 calculate D2E/DX2 analytically ! ! D51 D(16,10,11,17) 0.0011 calculate D2E/DX2 analytically ! ! D52 D(11,10,15,1) -66.0258 calculate D2E/DX2 analytically ! ! D53 D(11,10,15,14) 33.2878 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,21) -171.1558 calculate D2E/DX2 analytically ! ! D55 D(16,10,15,1) 99.6756 calculate D2E/DX2 analytically ! ! D56 D(16,10,15,14) -161.0109 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,21) -5.4544 calculate D2E/DX2 analytically ! ! D58 D(10,11,12,4) 66.023 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,13) -33.285 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,18) 171.1555 calculate D2E/DX2 analytically ! ! D61 D(17,11,12,4) -99.6789 calculate D2E/DX2 analytically ! ! D62 D(17,11,12,13) 161.013 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,18) 5.4536 calculate D2E/DX2 analytically ! ! D64 D(4,12,13,14) -69.5269 calculate D2E/DX2 analytically ! ! D65 D(4,12,13,19) 55.0887 calculate D2E/DX2 analytically ! ! D66 D(4,12,13,22) 169.6612 calculate D2E/DX2 analytically ! ! D67 D(11,12,13,14) 31.5345 calculate D2E/DX2 analytically ! ! D68 D(11,12,13,19) 156.15 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,22) -89.2774 calculate D2E/DX2 analytically ! ! D70 D(18,12,13,14) -172.1965 calculate D2E/DX2 analytically ! ! D71 D(18,12,13,19) -47.5809 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,22) 66.9916 calculate D2E/DX2 analytically ! ! D73 D(12,13,14,15) 0.0068 calculate D2E/DX2 analytically ! ! D74 D(12,13,14,20) 124.1854 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,23) -120.1602 calculate D2E/DX2 analytically ! ! D76 D(19,13,14,15) -124.1713 calculate D2E/DX2 analytically ! ! D77 D(19,13,14,20) 0.0073 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,23) 115.6617 calculate D2E/DX2 analytically ! ! D79 D(22,13,14,15) 120.1745 calculate D2E/DX2 analytically ! ! D80 D(22,13,14,20) -115.6469 calculate D2E/DX2 analytically ! ! D81 D(22,13,14,23) 0.0076 calculate D2E/DX2 analytically ! ! D82 D(12,13,19,8) -35.5096 calculate D2E/DX2 analytically ! ! D83 D(14,13,19,8) 90.1693 calculate D2E/DX2 analytically ! ! D84 D(22,13,19,8) -151.8065 calculate D2E/DX2 analytically ! ! D85 D(13,14,15,1) 69.5213 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,10) -31.5451 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,21) 172.1889 calculate D2E/DX2 analytically ! ! D88 D(20,14,15,1) -55.0942 calculate D2E/DX2 analytically ! ! D89 D(20,14,15,10) -156.1607 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,21) 47.5733 calculate D2E/DX2 analytically ! ! D91 D(23,14,15,1) -169.6673 calculate D2E/DX2 analytically ! ! D92 D(23,14,15,10) 89.2662 calculate D2E/DX2 analytically ! ! D93 D(23,14,15,21) -66.9998 calculate D2E/DX2 analytically ! ! D94 D(13,14,20,9) -90.1652 calculate D2E/DX2 analytically ! ! D95 D(15,14,20,9) 35.5137 calculate D2E/DX2 analytically ! ! D96 D(23,14,20,9) 151.8106 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755801 0.691703 -0.889890 2 8 0 1.797157 1.144038 -0.083017 3 6 0 2.587516 -0.000018 0.207477 4 6 0 0.755812 -0.691695 -0.889924 5 1 0 3.494594 -0.000007 -0.422756 6 1 0 2.855914 -0.000023 1.267597 7 8 0 1.797174 -1.144040 -0.083061 8 1 0 0.450604 -1.346230 -1.694824 9 1 0 0.450601 1.346246 -1.694786 10 6 0 -0.813626 0.705650 1.466777 11 6 0 -0.813711 -0.705788 1.466726 12 6 0 -1.102929 -1.366407 0.286902 13 6 0 -2.082749 -0.778753 -0.707442 14 6 0 -2.082731 0.778908 -0.707322 15 6 0 -1.102779 1.366382 0.286997 16 1 0 -0.370308 1.245215 2.299889 17 1 0 -0.370475 -1.245469 2.299807 18 1 0 -0.964137 -2.445357 0.238272 19 1 0 -1.882760 -1.171618 -1.713410 20 1 0 -1.882860 1.171918 -1.713256 21 1 0 -0.963863 2.445319 0.238439 22 1 0 -3.087819 -1.139804 -0.449232 23 1 0 -3.087758 1.139941 -0.448924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392865 0.000000 3 C 2.244520 1.420534 0.000000 4 C 1.383398 2.259516 2.244515 0.000000 5 H 2.863156 2.074983 1.104529 2.863146 0.000000 6 H 3.089290 2.062523 1.093568 3.089294 1.806988 7 O 2.259509 2.288078 1.420507 1.392867 2.074955 8 H 2.212292 3.257693 3.161871 1.081403 3.563194 9 H 1.081402 2.109953 3.161872 2.212275 3.563194 10 C 2.831462 3.067610 3.694803 3.157491 4.757000 11 C 3.157529 3.555305 3.694884 2.831501 4.757075 12 C 3.012563 3.853527 3.936078 2.301103 4.848493 13 C 3.202014 4.375009 4.822331 2.845753 5.638639 14 C 2.845734 3.946721 4.822322 3.202084 5.638638 15 C 2.300994 2.931889 3.935943 3.012505 4.848361 16 H 3.427709 3.222791 3.831125 3.898035 4.888849 17 H 3.898115 4.010763 3.831280 3.427765 4.888996 18 H 3.751277 4.540014 4.312177 2.703032 5.128058 19 H 3.333490 4.643515 5.004580 2.805444 5.652822 20 H 2.805543 4.025044 5.004689 3.333694 5.652947 21 H 2.702876 3.069185 4.311951 3.751179 5.127830 22 H 4.280422 5.404909 5.825788 3.894677 6.680419 23 H 3.894652 4.898602 5.825728 4.280467 6.680384 6 7 8 9 10 6 H 0.000000 7 O 2.062518 0.000000 8 H 4.046446 2.109955 0.000000 9 H 4.046441 3.257674 2.692476 0.000000 10 C 3.742081 3.555225 3.975451 3.464695 0.000000 11 C 3.742179 3.067674 3.464687 3.975486 1.411438 12 C 4.301303 2.932050 2.518156 3.701220 2.401920 13 C 5.375648 3.946782 2.777558 3.450845 2.922559 14 C 5.375617 4.375054 3.450965 2.777540 2.518472 15 C 4.301150 3.853426 3.701199 2.518106 1.382772 16 H 3.608982 4.010607 4.831896 4.079403 1.087077 17 H 3.609180 3.222895 4.079387 4.831969 2.167300 18 H 4.651017 3.069449 2.635609 4.484914 3.385369 19 H 5.719621 4.025011 2.339962 3.432865 3.844577 20 H 5.719695 4.643689 3.433142 2.340037 3.387223 21 H 4.650759 4.539844 4.484871 2.635532 2.134908 22 H 6.290832 4.898699 3.756933 4.500252 3.499821 23 H 6.290723 5.404904 4.500369 3.756956 3.005028 11 12 13 14 15 11 C 0.000000 12 C 1.382769 0.000000 13 C 2.518489 1.514630 0.000000 14 C 2.922536 2.559467 1.557661 0.000000 15 C 2.401918 2.732789 2.559464 1.514629 0.000000 16 H 2.167298 3.377783 4.009107 3.491870 2.145444 17 H 1.087078 2.145437 3.491884 4.009083 3.377786 18 H 2.134907 1.088927 2.218837 3.541368 3.814571 19 H 3.387201 2.155766 1.098322 2.203804 3.324371 20 H 3.844625 3.324458 2.203800 1.098321 2.155772 21 H 3.385367 3.814570 3.541361 2.218841 1.088926 22 H 3.005134 2.129091 1.098725 2.181345 3.280760 23 H 3.499674 3.280666 2.181344 1.098724 2.129084 16 17 18 19 20 16 H 0.000000 17 H 2.490684 0.000000 18 H 4.268866 2.458067 0.000000 19 H 4.922922 4.289332 2.505063 0.000000 20 H 4.289349 4.922981 4.211555 2.343536 0.000000 21 H 2.458075 4.268871 4.890676 4.211451 2.505039 22 H 4.542119 3.866825 2.585954 1.746804 2.897195 23 H 3.866729 4.541952 4.223312 2.897283 1.746808 21 22 23 21 H 0.000000 22 H 4.223409 0.000000 23 H 2.586003 2.279745 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755801 -0.691703 -0.889890 2 8 0 -1.797157 -1.144038 -0.083017 3 6 0 -2.587516 0.000018 0.207477 4 6 0 -0.755812 0.691695 -0.889924 5 1 0 -3.494594 0.000007 -0.422756 6 1 0 -2.855914 0.000023 1.267597 7 8 0 -1.797174 1.144040 -0.083061 8 1 0 -0.450604 1.346230 -1.694824 9 1 0 -0.450601 -1.346246 -1.694786 10 6 0 0.813626 -0.705650 1.466777 11 6 0 0.813711 0.705788 1.466726 12 6 0 1.102929 1.366407 0.286902 13 6 0 2.082749 0.778753 -0.707442 14 6 0 2.082731 -0.778908 -0.707322 15 6 0 1.102779 -1.366382 0.286997 16 1 0 0.370308 -1.245215 2.299889 17 1 0 0.370475 1.245469 2.299807 18 1 0 0.964137 2.445357 0.238272 19 1 0 1.882760 1.171618 -1.713410 20 1 0 1.882860 -1.171918 -1.713256 21 1 0 0.963863 -2.445319 0.238439 22 1 0 3.087819 1.139804 -0.449232 23 1 0 3.087758 -1.139941 -0.448924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534326 0.9990565 0.9274320 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.428256680273 -1.307129189211 -1.681648342303 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.428256680273 -1.307129189211 -1.681648342303 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.428256680273 -1.307129189211 -1.681648342303 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.428256680273 -1.307129189211 -1.681648342303 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -3.396134258144 -2.161918618302 -0.156879348283 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 O2 Shell 6 SP 3 bf 17 - 20 -3.396134258144 -2.161918618302 -0.156879348283 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 O2 Shell 7 SP 1 bf 21 - 24 -3.396134258144 -2.161918618302 -0.156879348283 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -3.396134258144 -2.161918618302 -0.156879348283 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -4.889696489235 0.000033781880 0.392074754964 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 -4.889696489235 0.000033781880 0.392074754964 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 -4.889696489235 0.000033781880 0.392074754964 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -4.889696489235 0.000033781880 0.392074754964 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.428277678182 1.307114163569 -1.681712592991 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.428277678182 1.307114163569 -1.681712592991 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.428277678182 1.307114163569 -1.681712592991 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.428277678182 1.307114163569 -1.681712592991 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -6.603825490399 0.000012856593 -0.798893014943 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -6.603825490399 0.000012856593 -0.798893014943 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.396895203850 0.000043189589 2.395411222958 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.396895203850 0.000043189589 2.395411222958 0.1612777588D+00 0.1000000000D+01 Atom O7 Shell 21 S 6 bf 65 - 65 -3.396166732343 2.161922172376 -0.156962496233 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 O7 Shell 22 SP 3 bf 66 - 69 -3.396166732343 2.161922172376 -0.156962496233 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 O7 Shell 23 SP 1 bf 70 - 73 -3.396166732343 2.161922172376 -0.156962496233 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 24 D 1 bf 74 - 79 -3.396166732343 2.161922172376 -0.156962496233 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.851518244410 2.544006104491 -3.202753157351 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.851518244410 2.544006104491 -3.202753157351 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -0.851512164720 -2.544036154876 -3.202681347758 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -0.851512164720 -2.544036154876 -3.202681347758 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.537530537410 -1.333484960302 2.771806874106 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 C10 Shell 30 SP 3 bf 85 - 88 1.537530537410 -1.333484960302 2.771806874106 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 C10 Shell 31 SP 1 bf 89 - 92 1.537530537410 -1.333484960302 2.771806874106 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.537530537410 -1.333484960302 2.771806874106 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 1.537690948935 1.333746313259 2.771710498074 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 C11 Shell 34 SP 3 bf 100 - 103 1.537690948935 1.333746313259 2.771710498074 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 C11 Shell 35 SP 1 bf 104 - 107 1.537690948935 1.333746313259 2.771710498074 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 1.537690948935 1.333746313259 2.771710498074 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 2.084233660914 2.582135345535 0.542166253068 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 2.084233660914 2.582135345535 0.542166253068 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 2.084233660914 2.582135345535 0.542166253068 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 2.084233660914 2.582135345535 0.542166253068 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 3.935825210035 1.471630374030 -1.336871588810 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 42 SP 3 bf 130 - 133 3.935825210035 1.471630374030 -1.336871588810 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 43 SP 1 bf 134 - 137 3.935825210035 1.471630374030 -1.336871588810 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 3.935825210035 1.471630374030 -1.336871588810 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 3.935791432455 -1.471922323849 -1.336644821674 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 46 SP 3 bf 145 - 148 3.935791432455 -1.471922323849 -1.336644821674 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 47 SP 1 bf 149 - 152 3.935791432455 -1.471922323849 -1.336644821674 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 3.935791432455 -1.471922323849 -1.336644821674 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 2.083950618652 -2.582087443450 0.542345777051 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 2.083950618652 -2.582087443450 0.542345777051 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 2.083950618652 -2.582087443450 0.542345777051 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 2.083950618652 -2.582087443450 0.542345777051 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 0.699781009897 -2.353115108784 4.346160392127 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 0.699781009897 -2.353115108784 4.346160392127 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 0.700096214416 2.353595534802 4.346005434584 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 0.700096214416 2.353595534802 4.346005434584 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 1.821954626975 4.621055335451 0.450268871226 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 1.821954626975 4.621055335451 0.450268871226 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 3.557900710547 2.214037600735 -3.237875607257 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 3.557900710547 2.214037600735 -3.237875607257 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 3.558090040470 -2.214603621808 -3.237584589432 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 3.558090040470 -2.214603621808 -3.237584589432 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 1.821437587677 -4.620982909267 0.450584455490 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 1.821437587677 -4.620982909267 0.450584455490 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.835132199366 2.153918037274 -0.848925404038 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 5.835132199366 2.153918037274 -0.848925404038 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.835017273656 -2.154175665551 -0.848343368389 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 5.835017273656 -2.154175665551 -0.848343368389 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 649.1462783976 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\jag115\Desktop\transition_state_lab\two\endo_TS_b3lyp631gd_MOs.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) = -500.490586539 A.U. after 1 cycles NFock= 1 Conv=0.16D-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 8.84D-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. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.05D-13 9.82D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.80D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 401 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 -19.16814 -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 -1.00640 -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 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 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 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86661 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05344 1.07613 1.12042 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31431 1.32933 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56389 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64403 1.67983 1.73244 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02324 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09880 2.11356 2.18121 2.18370 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27825 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76757 2.80346 2.88869 2.89676 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01186 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00001 0.00000 -0.00012 0.70174 0.70267 2 2S -0.00005 0.00029 -0.00037 0.03458 0.03563 3 2PX 0.00015 -0.00021 -0.00006 -0.00042 -0.00032 4 2PY 0.00004 -0.00015 -0.00013 -0.00028 0.00007 5 2PZ -0.00011 0.00019 0.00003 0.00052 0.00061 6 3S 0.00103 -0.00182 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H 1S 0.00000 0.00000 -0.00001 -0.00029 0.21677 181 2S 0.00000 -0.00018 -0.00039 -0.00053 0.11803 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 183 2S 0.00000 0.00002 0.00000 -0.00016 -0.00166 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 -0.00010 -0.00052 187 2S 0.00000 -0.00006 -0.00016 -0.00027 -0.00805 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 -0.00010 0.00037 181 182 183 184 185 181 2S 0.17241 182 20 H 1S -0.00166 0.21677 183 2S -0.00812 0.11803 0.17240 184 21 H 1S 0.00000 -0.00001 -0.00039 0.21689 185 2S -0.00016 -0.00029 -0.00053 0.11507 0.16312 186 22 H 1S -0.00875 0.00000 0.00043 0.00000 0.00000 187 2S -0.02613 0.00037 0.00391 0.00000 -0.00010 188 23 H 1S 0.00043 -0.00052 -0.00875 0.00000 -0.00010 189 2S 0.00391 -0.00805 -0.02613 -0.00016 -0.00027 186 187 188 189 186 22 H 1S 0.21519 187 2S 0.11332 0.15965 188 23 H 1S -0.00005 -0.00190 0.21519 189 2S -0.00190 -0.00682 0.11332 0.15964 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.70368 3 2PX 0.60645 4 2PY 0.75457 5 2PZ 0.64391 6 3S 0.48907 7 3PX 0.27374 8 3PY 0.17607 9 3PZ 0.24779 10 4XX -0.00674 11 4YY 0.00492 12 4ZZ -0.00147 13 4XY 0.01211 14 4XZ 0.01183 15 4YZ 0.01347 16 2 O 1S 1.99235 17 2S 0.89849 18 2PX 0.90461 19 2PY 0.96624 20 2PZ 1.04402 21 3S 1.01131 22 3PX 0.48632 23 3PY 0.56110 24 3PZ 0.60067 25 4XX 0.00299 26 4YY -0.00142 27 4ZZ -0.00756 28 4XY 0.00877 29 4XZ 0.00462 30 4YZ 0.00583 31 3 C 1S 1.99194 32 2S 0.71161 33 2PX 0.67631 34 2PY 0.53364 35 2PZ 0.77483 36 3S 0.44898 37 3PX 0.18879 38 3PY 0.10122 39 3PZ 0.28846 40 4XX 0.00762 41 4YY 0.00402 42 4ZZ 0.01050 43 4XY 0.02513 44 4XZ 0.01633 45 4YZ 0.01270 46 4 C 1S 1.99220 47 2S 0.70368 48 2PX 0.60644 49 2PY 0.75457 50 2PZ 0.64391 51 3S 0.48907 52 3PX 0.27374 53 3PY 0.17607 54 3PZ 0.24779 55 4XX -0.00674 56 4YY 0.00492 57 4ZZ -0.00147 58 4XY 0.01211 59 4XZ 0.01183 60 4YZ 0.01347 61 5 H 1S 0.54065 62 2S 0.33334 63 6 H 1S 0.54104 64 2S 0.30637 65 7 O 1S 1.99235 66 2S 0.89849 67 2PX 0.90461 68 2PY 0.96625 69 2PZ 1.04402 70 3S 1.01130 71 3PX 0.48632 72 3PY 0.56110 73 3PZ 0.60066 74 4XX 0.00299 75 4YY -0.00142 76 4ZZ -0.00756 77 4XY 0.00877 78 4XZ 0.00462 79 4YZ 0.00584 80 8 H 1S 0.52886 81 2S 0.31107 82 9 H 1S 0.52886 83 2S 0.31107 84 10 C 1S 1.99196 85 2S 0.70788 86 2PX 0.60696 87 2PY 0.74878 88 2PZ 0.72129 89 3S 0.49775 90 3PX 0.40281 91 3PY 0.20002 92 3PZ 0.21533 93 4XX -0.01975 94 4YY 0.00166 95 4ZZ 0.00313 96 4XY 0.00646 97 4XZ 0.00532 98 4YZ 0.01200 99 11 C 1S 1.99196 100 2S 0.70788 101 2PX 0.60696 102 2PY 0.74878 103 2PZ 0.72129 104 3S 0.49775 105 3PX 0.40281 106 3PY 0.20002 107 3PZ 0.21533 108 4XX -0.01975 109 4YY 0.00166 110 4ZZ 0.00312 111 4XY 0.00646 112 4XZ 0.00532 113 4YZ 0.01200 114 12 C 1S 1.99262 115 2S 0.70375 116 2PX 0.60225 117 2PY 0.72574 118 2PZ 0.69718 119 3S 0.58678 120 3PX 0.33973 121 3PY 0.24542 122 3PZ 0.24617 123 4XX -0.01607 124 4YY 0.01166 125 4ZZ -0.00554 126 4XY 0.00345 127 4XZ 0.00783 128 4YZ 0.00693 129 13 C 1S 1.99218 130 2S 0.68146 131 2PX 0.70886 132 2PY 0.68425 133 2PZ 0.71024 134 3S 0.58576 135 3PX 0.31162 136 3PY 0.27242 137 3PZ 0.30475 138 4XX 0.00442 139 4YY -0.00230 140 4ZZ 0.00462 141 4XY 0.00713 142 4XZ 0.00535 143 4YZ 0.00752 144 14 C 1S 1.99218 145 2S 0.68146 146 2PX 0.70886 147 2PY 0.68425 148 2PZ 0.71024 149 3S 0.58576 150 3PX 0.31162 151 3PY 0.27242 152 3PZ 0.30475 153 4XX 0.00442 154 4YY -0.00230 155 4ZZ 0.00462 156 4XY 0.00713 157 4XZ 0.00536 158 4YZ 0.00752 159 15 C 1S 1.99262 160 2S 0.70375 161 2PX 0.60227 162 2PY 0.72574 163 2PZ 0.69717 164 3S 0.58679 165 3PX 0.33969 166 3PY 0.24543 167 3PZ 0.24618 168 4XX -0.01606 169 4YY 0.01166 170 4ZZ -0.00554 171 4XY 0.00345 172 4XZ 0.00783 173 4YZ 0.00693 174 16 H 1S 0.53326 175 2S 0.34344 176 17 H 1S 0.53326 177 2S 0.34344 178 18 H 1S 0.53316 179 2S 0.34212 180 19 H 1S 0.53342 181 2S 0.33924 182 20 H 1S 0.53342 183 2S 0.33924 184 21 H 1S 0.53316 185 2S 0.34211 186 22 H 1S 0.52925 187 2S 0.32172 188 23 H 1S 0.52925 189 2S 0.32172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925840 0.232645 -0.062513 0.511386 0.005053 0.005086 2 O 0.232645 8.198889 0.265667 -0.040898 -0.050473 -0.034078 3 C -0.062513 0.265667 4.653404 -0.062515 0.344921 0.370049 4 C 0.511386 -0.040898 -0.062515 4.925827 0.005053 0.005087 5 H 0.005053 -0.050473 0.344921 0.005053 0.685964 -0.067642 6 H 0.005086 -0.034078 0.370049 0.005087 -0.067642 0.603059 7 O -0.040898 -0.046021 0.265676 0.232652 -0.050476 -0.034078 8 H -0.045552 0.002095 0.005511 0.363411 0.000722 -0.000316 9 H 0.363411 -0.034866 0.005511 -0.045552 0.000722 -0.000316 10 C -0.014281 0.001624 0.002094 -0.027140 0.000173 -0.000027 11 C -0.027135 0.002494 0.002093 -0.014274 0.000173 -0.000027 12 C -0.005097 -0.000063 0.001062 0.108669 -0.000104 0.000223 13 C -0.008676 0.000172 0.000003 -0.016327 0.000003 -0.000003 14 C -0.016334 0.000367 0.000003 -0.008677 0.000003 -0.000003 15 C 0.108677 -0.020447 0.001062 -0.005098 -0.000104 0.000223 16 H 0.000046 0.000455 0.000109 0.000247 0.000002 0.000088 17 H 0.000247 -0.000013 0.000109 0.000047 0.000002 0.000088 18 H 0.000944 -0.000014 -0.000074 -0.008924 0.000000 0.000003 19 H 0.000464 -0.000004 -0.000011 -0.005289 0.000001 -0.000001 20 H -0.005287 0.000142 -0.000011 0.000464 0.000001 -0.000001 21 H -0.008927 0.000695 -0.000074 0.000945 0.000000 0.000003 22 H 0.000388 -0.000001 0.000000 0.002106 0.000000 0.000000 23 H 0.002106 -0.000024 0.000000 0.000388 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040898 -0.045552 0.363411 -0.014281 -0.027135 -0.005097 2 O -0.046021 0.002095 -0.034866 0.001624 0.002494 -0.000063 3 C 0.265676 0.005511 0.005511 0.002094 0.002093 0.001062 4 C 0.232652 0.363411 -0.045552 -0.027140 -0.014274 0.108669 5 H -0.050476 0.000722 0.000722 0.000173 0.000173 -0.000104 6 H -0.034078 -0.000316 -0.000316 -0.000027 -0.000027 0.000223 7 O 8.198859 -0.034866 0.002095 0.002495 0.001624 -0.020440 8 H -0.034866 0.566949 -0.000242 0.001155 -0.000242 -0.025384 9 H 0.002095 -0.000242 0.566955 -0.000241 0.001155 0.001566 10 C 0.002495 0.001155 -0.000241 4.863749 0.513835 -0.040452 11 C 0.001624 -0.000242 0.001155 0.513835 4.863721 0.567571 12 C -0.020440 -0.025384 0.001566 -0.040452 0.567571 4.996734 13 C 0.000367 -0.002067 0.000177 -0.030118 -0.024796 0.371243 14 C 0.000172 0.000177 -0.002065 -0.024796 -0.030116 -0.035092 15 C -0.000063 0.001566 -0.025387 0.567559 -0.040452 -0.023077 16 H -0.000013 0.000012 -0.000105 0.366954 -0.050069 0.005863 17 H 0.000455 -0.000105 0.000012 -0.050070 0.366953 -0.049076 18 H 0.000694 0.000007 -0.000045 0.007059 -0.038390 0.361728 19 H 0.000142 0.007913 -0.000511 0.000899 0.003489 -0.037710 20 H -0.000004 -0.000510 0.007912 0.003490 0.000899 0.001629 21 H -0.000014 -0.000045 0.000007 -0.038391 0.007059 0.000197 22 H -0.000024 -0.000275 0.000014 0.001827 -0.005805 -0.034290 23 H -0.000001 0.000014 -0.000275 -0.005807 0.001828 0.002205 13 14 15 16 17 18 1 C -0.008676 -0.016334 0.108677 0.000046 0.000247 0.000944 2 O 0.000172 0.000367 -0.020447 0.000455 -0.000013 -0.000014 3 C 0.000003 0.000003 0.001062 0.000109 0.000109 -0.000074 4 C -0.016327 -0.008677 -0.005098 0.000247 0.000047 -0.008924 5 H 0.000003 0.000003 -0.000104 0.000002 0.000002 0.000000 6 H -0.000003 -0.000003 0.000223 0.000088 0.000088 0.000003 7 O 0.000367 0.000172 -0.000063 -0.000013 0.000455 0.000694 8 H -0.002067 0.000177 0.001566 0.000012 -0.000105 0.000007 9 H 0.000177 -0.002065 -0.025387 -0.000105 0.000012 -0.000045 10 C -0.030118 -0.024796 0.567559 0.366954 -0.050070 0.007059 11 C -0.024796 -0.030116 -0.040452 -0.050069 0.366953 -0.038390 12 C 0.371243 -0.035092 -0.023077 0.005863 -0.049076 0.361728 13 C 5.075081 0.329147 -0.035090 -0.000116 0.005622 -0.053192 14 C 0.329147 5.075083 0.371236 0.005622 -0.000116 0.005215 15 C -0.035090 0.371236 4.996755 -0.049076 0.005863 0.000197 16 H -0.000116 0.005622 -0.049076 0.612031 -0.007056 -0.000146 17 H 0.005622 -0.000116 0.005863 -0.007056 0.612033 -0.007911 18 H -0.053192 0.005215 0.000197 -0.000146 -0.007911 0.610156 19 H 0.356909 -0.028744 0.001628 0.000016 -0.000185 -0.001211 20 H -0.028745 0.356912 -0.037707 -0.000185 0.000016 -0.000165 21 H 0.005215 -0.053191 0.361728 -0.007911 -0.000146 -0.000003 22 H 0.368643 -0.035154 0.002206 -0.000002 -0.000064 -0.000542 23 H -0.035154 0.368642 -0.034290 -0.000064 -0.000002 -0.000109 19 20 21 22 23 1 C 0.000464 -0.005287 -0.008927 0.000388 0.002106 2 O -0.000004 0.000142 0.000695 -0.000001 -0.000024 3 C -0.000011 -0.000011 -0.000074 0.000000 0.000000 4 C -0.005289 0.000464 0.000945 0.002106 0.000388 5 H 0.000001 0.000001 0.000000 0.000000 0.000000 6 H -0.000001 -0.000001 0.000003 0.000000 0.000000 7 O 0.000142 -0.000004 -0.000014 -0.000024 -0.000001 8 H 0.007913 -0.000510 -0.000045 -0.000275 0.000014 9 H -0.000511 0.007912 0.000007 0.000014 -0.000275 10 C 0.000899 0.003490 -0.038391 0.001827 -0.005807 11 C 0.003489 0.000899 0.007059 -0.005805 0.001828 12 C -0.037710 0.001629 0.000197 -0.034290 0.002205 13 C 0.356909 -0.028745 0.005215 0.368643 -0.035154 14 C -0.028744 0.356912 -0.053191 -0.035154 0.368642 15 C 0.001628 -0.037707 0.361728 0.002206 -0.034290 16 H 0.000016 -0.000185 -0.007911 -0.000002 -0.000064 17 H -0.000185 0.000016 -0.000146 -0.000064 -0.000002 18 H -0.001211 -0.000165 -0.000003 -0.000542 -0.000109 19 H 0.625250 -0.011487 -0.000165 -0.043450 0.004712 20 H -0.011487 0.625243 -0.001212 0.004711 -0.043449 21 H -0.000165 -0.001212 0.610153 -0.000109 -0.000542 22 H -0.043450 0.004711 -0.000109 0.601473 -0.010679 23 H 0.004712 -0.043449 -0.000542 -0.010679 0.601471 Mulliken charges: 1 1 C 0.078405 2 O -0.478343 3 C 0.207923 4 C 0.078413 5 H 0.126010 6 H 0.152581 7 O -0.478333 8 H 0.160070 9 H 0.160068 10 C -0.101592 11 C -0.101589 12 C -0.147907 13 C -0.278297 14 C -0.278293 15 C -0.147911 16 H 0.123299 17 H 0.123300 18 H 0.124723 19 H 0.127345 20 H 0.127346 21 H 0.124727 22 H 0.149027 23 H 0.149028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238473 2 O -0.478343 3 C 0.486514 4 C 0.238483 7 O -0.478333 10 C 0.021708 11 C 0.021711 12 C -0.023183 13 C -0.001926 14 C -0.001919 15 C -0.023183 APT charges: 1 1 C 0.311518 2 O -0.647115 3 C 0.812948 4 C 0.311545 5 H -0.128399 6 H -0.052734 7 O -0.647146 8 H 0.010279 9 H 0.010281 10 C -0.068070 11 C -0.068028 12 C 0.096351 13 C 0.094286 14 C 0.094288 15 C 0.096367 16 H 0.007988 17 H 0.007987 18 H -0.023348 19 H -0.045913 20 H -0.045912 21 H -0.023341 22 H -0.051914 23 H -0.051916 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.321800 2 O -0.647115 3 C 0.631814 4 C 0.321823 7 O -0.647146 10 C -0.060082 11 C -0.060041 12 C 0.073003 13 C -0.003541 14 C -0.003540 15 C 0.073025 Electronic spatial extent (au): = 1485.1633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5571 YY= -66.3030 ZZ= -62.1438 XY= 0.0000 XZ= -2.8239 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4442 YY= -2.3017 ZZ= 1.8575 XY= 0.0000 XZ= -2.8239 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7710 YYY= 0.0003 ZZZ= -0.9026 XYY= 4.0792 XXY= 0.0004 XXZ= 0.4498 XZZ= -11.0203 YZZ= 0.0004 YYZ= -2.8064 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8951 YYYY= -453.5178 ZZZZ= -374.8179 XXXY= -0.0014 XXXZ= -18.8602 YYYX= 0.0012 YYYZ= 0.0003 ZZZX= -10.3963 ZZZY= 0.0007 XXYY= -281.2219 XXZZ= -255.2263 YYZZ= -134.5001 XXYZ= -0.0005 YYXZ= -1.1862 ZZXY= 0.0001 N-N= 6.491462783976D+02 E-N=-2.463400350293D+03 KE= 4.958692720808D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026231 2 O -19.168142 29.026389 3 O -10.286019 15.888299 4 O -10.237378 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887771 8 O -10.184998 15.891297 9 O -10.184983 15.885117 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102110 2.290462 13 O -1.006402 2.783783 14 O -0.830583 1.393775 15 O -0.761097 1.732923 16 O -0.735993 1.473514 17 O -0.729959 1.511908 18 O -0.641461 1.871418 19 O -0.607847 1.696120 20 O -0.606734 1.505756 21 O -0.585295 1.405903 22 O -0.528808 1.344201 23 O -0.500669 1.235668 24 O -0.494693 0.988525 25 O -0.470844 1.372464 26 O -0.453093 1.129686 27 O -0.451444 1.558062 28 O -0.439884 1.455826 29 O -0.408474 1.373778 30 O -0.397519 1.222882 31 O -0.388482 1.335119 32 O -0.379528 1.738193 33 O -0.362684 1.577455 34 O -0.351210 2.030063 35 O -0.345826 1.372117 36 O -0.328493 2.080063 37 O -0.322521 1.474892 38 O -0.317249 1.376128 39 O -0.274648 1.485723 40 O -0.196483 1.364447 41 O -0.190520 1.731242 42 V -0.004621 1.485920 43 V 0.015431 1.609499 44 V 0.081001 0.915251 45 V 0.109307 1.687702 46 V 0.112675 1.183785 47 V 0.119654 0.934090 48 V 0.130577 1.027787 49 V 0.133832 1.168501 50 V 0.145667 1.769721 51 V 0.154505 1.476327 52 V 0.169648 1.340532 53 V 0.171649 1.166094 54 V 0.175193 1.480603 55 V 0.180017 1.673823 56 V 0.197234 1.280028 57 V 0.202999 1.210219 58 V 0.212514 2.247457 59 V 0.242898 1.377338 60 V 0.243184 1.426393 61 V 0.247892 1.298388 62 V 0.305768 1.659872 63 V 0.317431 1.461579 64 V 0.328666 1.784489 65 V 0.375847 2.420487 66 V 0.435524 1.974858 67 V 0.470780 1.836079 68 V 0.482678 1.849486 69 V 0.487320 1.723703 70 V 0.505738 1.943690 71 V 0.530410 2.088753 72 V 0.534102 2.109070 73 V 0.546823 2.682764 74 V 0.570172 2.010561 75 V 0.573646 2.105177 76 V 0.582497 1.892968 77 V 0.582919 2.333114 78 V 0.605968 2.037514 79 V 0.626451 1.941508 80 V 0.646685 2.544740 81 V 0.651716 2.585731 82 V 0.680283 2.396461 83 V 0.691768 2.207412 84 V 0.725479 2.419982 85 V 0.738151 2.502925 86 V 0.747090 2.102202 87 V 0.763056 2.595441 88 V 0.804861 2.689980 89 V 0.813019 2.493284 90 V 0.824741 2.636305 91 V 0.835674 2.550309 92 V 0.847820 2.543899 93 V 0.849115 2.717497 94 V 0.859123 2.467504 95 V 0.866605 2.758926 96 V 0.882307 2.477177 97 V 0.888054 2.763385 98 V 0.891083 2.716576 99 V 0.897253 2.421018 100 V 0.904019 2.640370 101 V 0.919497 2.645912 102 V 0.950556 2.581717 103 V 0.962273 2.723175 104 V 0.973372 2.502561 105 V 0.985600 2.702007 106 V 1.011347 2.626755 107 V 1.053436 2.444073 108 V 1.076130 2.863389 109 V 1.120418 2.670351 110 V 1.129679 2.448713 111 V 1.140315 2.491339 112 V 1.148116 2.912331 113 V 1.199610 2.731583 114 V 1.202989 2.410019 115 V 1.251521 2.443012 116 V 1.289967 2.614919 117 V 1.314314 3.088018 118 V 1.329333 2.513766 119 V 1.399912 2.550923 120 V 1.415035 2.593778 121 V 1.441396 2.613842 122 V 1.462971 2.614742 123 V 1.486726 2.665721 124 V 1.533135 2.751265 125 V 1.563889 2.815504 126 V 1.584148 2.784690 127 V 1.628994 2.826449 128 V 1.644035 2.794680 129 V 1.679830 2.875043 130 V 1.732435 2.883917 131 V 1.746844 2.873350 132 V 1.759797 3.108724 133 V 1.792168 3.008135 134 V 1.857995 3.081151 135 V 1.870885 3.167647 136 V 1.893829 3.375179 137 V 1.898631 3.265987 138 V 1.944169 3.272823 139 V 1.961287 3.454042 140 V 1.963135 3.440021 141 V 1.988866 3.731198 142 V 2.013170 3.677517 143 V 2.015463 3.676439 144 V 2.023235 3.500481 145 V 2.059270 3.569049 146 V 2.077819 3.498423 147 V 2.098802 3.469703 148 V 2.113559 3.535477 149 V 2.181206 3.674481 150 V 2.183702 3.631514 151 V 2.237850 3.551357 152 V 2.261895 3.625835 153 V 2.278249 3.581007 154 V 2.279632 3.533983 155 V 2.316285 3.724507 156 V 2.318616 3.591502 157 V 2.372399 3.754121 158 V 2.414593 3.847205 159 V 2.448607 3.809408 160 V 2.459893 3.794914 161 V 2.464058 3.874386 162 V 2.482324 3.840143 163 V 2.510890 4.035259 164 V 2.550393 3.953438 165 V 2.590767 4.382802 166 V 2.633654 4.414820 167 V 2.648750 4.252934 168 V 2.674129 4.230539 169 V 2.691907 4.389543 170 V 2.701516 4.314802 171 V 2.754768 4.306870 172 V 2.767573 4.287557 173 V 2.803463 4.638560 174 V 2.888694 4.501867 175 V 2.896756 4.660104 176 V 2.943394 4.756896 177 V 3.132756 4.935457 178 V 3.137583 4.878458 179 V 4.011859 10.923827 180 V 4.124326 10.774106 181 V 4.127731 10.127346 182 V 4.223114 10.317880 183 V 4.288367 10.231853 184 V 4.360764 10.435635 185 V 4.379910 10.329767 186 V 4.448623 10.394584 187 V 4.509001 10.502705 188 V 4.603256 10.567472 189 V 4.870959 11.529680 Total kinetic energy from orbitals= 4.958692720808D+02 Exact polarizability: 113.355 0.001 96.187 1.770 0.000 95.221 Approx polarizability: 162.474 0.002 176.000 16.889 -0.002 166.126 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 --- -520.9123 -6.4235 -4.6468 -4.5577 -0.0005 0.0006 Low frequencies --- 0.0010 65.8862 111.1861 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1837814 6.7630401 5.4492081 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 -- -520.9123 65.8757 111.1854 Red. masses -- 7.0572 3.4203 2.2876 Frc consts -- 1.1283 0.0087 0.0167 IR Inten -- 0.5111 0.3411 1.2860 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.10 0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 2 8 0.01 0.00 -0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 3 6 0.02 0.00 -0.02 0.00 0.11 0.00 0.13 0.00 0.24 4 6 0.28 0.10 0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 5 1 0.01 0.00 0.01 0.00 0.03 0.00 -0.13 0.00 0.62 6 1 0.03 0.00 -0.01 0.00 0.26 0.00 0.55 0.00 0.35 7 8 0.01 0.00 -0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 8 1 -0.21 -0.16 -0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 9 1 -0.21 0.16 -0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 10 6 -0.01 0.06 0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 11 6 -0.01 -0.06 0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 12 6 -0.28 -0.09 -0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 13 6 0.00 0.00 -0.01 0.02 0.07 0.11 0.02 0.00 0.04 14 6 0.00 0.00 -0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 15 6 -0.28 0.09 -0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 16 1 0.20 0.00 0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 17 1 0.20 0.00 0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 18 1 -0.13 -0.06 -0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 19 1 0.11 -0.01 -0.03 0.20 0.21 0.13 0.06 0.00 0.03 20 1 0.11 0.01 -0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 21 1 -0.13 0.06 -0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 22 1 -0.06 0.02 0.15 -0.01 0.01 0.33 0.01 0.00 0.08 23 1 -0.06 -0.02 0.15 0.01 0.01 -0.33 0.01 0.00 0.08 4 5 6 A A A Frequencies -- 131.8514 162.6204 167.6668 Red. masses -- 4.4019 2.6034 4.6564 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.07 0.04 0.04 0.03 -0.03 0.00 -0.05 2 8 -0.06 0.05 -0.10 0.09 0.05 0.12 0.14 0.02 0.20 3 6 0.00 0.08 0.00 0.00 0.01 0.00 0.06 0.00 -0.01 4 6 0.07 0.05 0.07 -0.04 0.04 -0.03 -0.03 0.00 -0.05 5 1 0.00 0.17 0.00 0.00 -0.11 0.00 0.23 0.00 -0.26 6 1 0.00 0.00 0.00 0.00 0.09 0.00 -0.20 0.00 -0.08 7 8 0.06 0.05 0.10 -0.09 0.05 -0.12 0.14 -0.02 0.20 8 1 0.00 0.04 0.03 0.01 0.04 -0.01 -0.13 0.02 -0.07 9 1 0.00 0.04 -0.03 0.00 0.04 0.01 -0.13 -0.02 -0.07 10 6 0.08 -0.04 0.04 -0.03 -0.09 -0.03 -0.22 0.00 -0.13 11 6 -0.08 -0.04 -0.04 0.04 -0.09 0.03 -0.22 0.00 -0.13 12 6 -0.24 -0.10 -0.12 0.03 -0.02 0.06 -0.03 0.00 -0.08 13 6 -0.14 -0.02 -0.08 -0.11 0.01 -0.09 0.08 0.00 0.03 14 6 0.14 -0.02 0.08 0.11 0.01 0.09 0.08 0.00 0.03 15 6 0.24 -0.10 0.12 -0.03 -0.02 -0.06 -0.03 0.00 -0.08 16 1 0.13 -0.04 0.07 -0.09 -0.10 -0.07 -0.37 0.00 -0.21 17 1 -0.13 -0.04 -0.07 0.09 -0.10 0.07 -0.37 0.00 -0.21 18 1 -0.32 -0.11 -0.16 0.05 -0.02 0.13 -0.03 0.00 -0.10 19 1 -0.22 -0.16 -0.11 -0.40 -0.13 -0.09 0.18 0.00 0.01 20 1 0.22 -0.16 0.11 0.40 -0.13 0.09 0.18 0.00 0.01 21 1 0.32 -0.11 0.16 -0.05 -0.02 -0.13 -0.03 0.00 -0.10 22 1 -0.20 0.18 -0.12 -0.09 0.18 -0.39 0.05 0.00 0.14 23 1 0.20 0.18 0.12 0.09 0.18 0.39 0.05 0.00 0.14 7 8 9 A A A Frequencies -- 232.5568 264.5670 391.1487 Red. masses -- 4.1724 4.1079 3.2720 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0750 0.7801 3.5609 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.18 -0.03 0.08 0.01 -0.07 -0.11 0.00 -0.17 2 8 0.20 0.05 0.04 0.16 0.00 0.00 0.05 0.01 0.04 3 6 0.00 -0.10 0.00 0.15 0.00 -0.03 0.03 0.00 -0.01 4 6 -0.08 0.18 0.03 0.08 -0.01 -0.07 -0.11 0.00 -0.17 5 1 0.00 -0.27 0.00 0.18 0.00 -0.08 0.08 0.00 -0.07 6 1 0.00 -0.13 0.00 0.10 0.00 -0.05 -0.02 0.00 -0.03 7 8 -0.20 0.05 -0.04 0.16 0.00 0.00 0.05 -0.01 0.04 8 1 -0.15 0.25 0.05 0.13 0.03 -0.02 -0.16 0.03 -0.17 9 1 0.15 0.25 -0.05 0.13 -0.03 -0.02 -0.16 -0.03 -0.17 10 6 0.05 0.01 0.03 -0.05 -0.01 0.08 0.16 -0.01 0.05 11 6 -0.05 0.01 -0.03 -0.05 0.01 0.08 0.16 0.01 0.05 12 6 -0.07 -0.06 -0.07 -0.05 0.01 0.09 -0.14 -0.01 -0.04 13 6 0.05 -0.12 0.06 -0.24 0.00 -0.07 -0.01 0.01 0.10 14 6 -0.05 -0.12 -0.06 -0.24 0.00 -0.07 -0.01 -0.01 0.10 15 6 0.07 -0.06 0.07 -0.05 -0.01 0.09 -0.14 0.01 -0.04 16 1 0.08 0.02 0.06 -0.01 -0.01 0.10 0.33 0.02 0.16 17 1 -0.08 0.02 -0.06 -0.01 0.01 0.10 0.33 -0.02 0.16 18 1 -0.01 -0.05 -0.13 -0.06 0.01 0.11 -0.25 -0.03 -0.08 19 1 0.28 -0.05 0.04 -0.43 0.00 -0.03 0.19 0.01 0.06 20 1 -0.28 -0.05 -0.04 -0.43 0.00 -0.03 0.19 -0.01 0.06 21 1 0.01 -0.05 0.13 -0.06 -0.01 0.11 -0.25 0.03 -0.08 22 1 0.02 -0.21 0.29 -0.18 -0.01 -0.29 -0.05 -0.02 0.30 23 1 -0.02 -0.21 -0.29 -0.18 0.01 -0.29 -0.05 0.02 0.30 10 11 12 A A A Frequencies -- 527.5307 549.2855 582.5784 Red. masses -- 3.2825 5.4810 3.8359 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0240 0.0082 1.1328 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 0.10 0.01 -0.02 0.02 0.20 0.01 0.22 2 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 3 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 4 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 5 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 6 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 8 0.03 0.01 0.05 0.02 -0.01 0.01 0.04 0.01 0.09 8 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 9 1 0.05 0.05 0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 10 6 0.23 -0.03 0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.02 11 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 12 6 0.09 0.02 0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 13 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 14 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 15 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 16 1 0.52 -0.08 0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 17 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 0.28 0.00 0.09 18 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 19 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 20 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 21 1 0.04 0.00 0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 22 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 23 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 13 14 15 A A A Frequencies -- 597.3784 700.9895 744.6207 Red. masses -- 5.4915 1.1696 6.5790 Frc consts -- 1.1546 0.3386 2.1492 IR Inten -- 2.4052 19.8461 1.5316 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.08 -0.01 0.02 0.02 0.11 0.03 -0.07 2 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 0.39 0.01 3 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 0.07 4 6 0.06 -0.02 0.08 -0.01 -0.02 0.02 0.11 -0.03 -0.07 5 1 0.00 0.00 0.01 0.03 0.00 -0.02 -0.38 0.00 0.27 6 1 0.02 0.00 0.00 0.01 0.00 -0.01 -0.08 0.00 0.12 7 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 -0.39 0.01 8 1 0.20 -0.01 0.15 0.25 0.06 0.20 -0.01 0.27 0.12 9 1 0.20 0.01 0.15 0.25 -0.06 0.20 -0.01 -0.27 0.12 10 6 0.08 -0.03 -0.22 0.05 -0.01 0.01 0.03 0.00 0.01 11 6 0.08 0.03 -0.22 0.05 0.01 0.01 0.03 0.00 0.01 12 6 -0.02 0.32 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.00 13 6 -0.13 0.05 0.14 0.00 0.01 0.00 0.00 0.01 0.01 14 6 -0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 15 6 -0.02 -0.32 -0.01 -0.01 0.04 -0.01 0.00 -0.01 0.00 16 1 0.04 0.22 -0.08 -0.37 0.04 -0.18 -0.20 0.05 -0.09 17 1 0.04 -0.22 -0.08 -0.37 -0.04 -0.18 -0.20 -0.05 -0.09 18 1 -0.08 0.31 0.01 -0.40 -0.10 -0.21 -0.17 -0.02 -0.07 19 1 0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 -0.02 0.01 20 1 0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 0.02 0.01 21 1 -0.08 -0.31 0.01 -0.40 0.10 -0.21 -0.17 0.02 -0.07 22 1 -0.09 -0.10 0.21 0.00 0.00 0.00 0.01 0.03 -0.06 23 1 -0.09 0.10 0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 16 17 18 A A A Frequencies -- 781.1939 817.5822 818.3734 Red. masses -- 1.1467 1.6034 1.5531 Frc consts -- 0.4123 0.6315 0.6129 IR Inten -- 15.4369 0.9356 26.6254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 2 8 0.00 0.01 0.00 0.03 0.04 -0.02 0.01 -0.03 -0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 5 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 6 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 7 8 0.00 -0.01 0.00 -0.03 0.04 0.02 -0.01 -0.03 0.01 8 1 0.38 0.18 0.33 0.01 -0.02 0.04 -0.40 -0.20 -0.48 9 1 0.38 -0.18 0.33 -0.01 -0.02 -0.04 0.40 -0.20 0.48 10 6 -0.04 0.00 -0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 11 6 -0.04 0.00 -0.02 0.07 0.04 0.08 -0.01 0.00 0.03 12 6 -0.01 -0.04 -0.01 0.03 -0.06 0.02 0.01 0.00 0.01 13 6 -0.02 -0.02 -0.03 0.06 0.02 0.00 0.04 0.00 -0.01 14 6 -0.02 0.02 -0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 15 6 -0.01 0.04 -0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 16 1 0.27 -0.08 0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 17 1 0.27 0.08 0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 18 1 0.12 -0.02 0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 19 1 0.19 0.10 -0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 20 1 0.19 -0.10 -0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 21 1 0.12 0.02 0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 22 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 23 1 -0.05 0.10 0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 19 20 21 A A A Frequencies -- 837.5988 849.3904 866.8215 Red. masses -- 1.9910 1.6200 3.8478 Frc consts -- 0.8230 0.6886 1.7034 IR Inten -- 0.6361 1.7944 11.9634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 4 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 5 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 8 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 9 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 10 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 11 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 12 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 13 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 14 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 15 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 16 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 17 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 18 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 19 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 20 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 21 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 22 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 23 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 22 23 24 A A A Frequencies -- 925.8628 961.4575 961.7334 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6570 0.1784 0.7971 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 2 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 3 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 4 6 -0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 5 1 0.00 0.02 0.00 -0.02 0.00 0.01 0.00 0.02 0.00 6 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 7 8 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.00 8 1 0.05 0.03 0.06 -0.09 -0.16 -0.12 -0.03 0.00 0.01 9 1 -0.05 0.03 -0.06 -0.09 0.16 -0.12 0.03 -0.01 -0.01 10 6 0.02 -0.04 -0.05 -0.06 -0.02 -0.01 -0.12 -0.04 0.03 11 6 -0.02 -0.04 0.05 -0.05 0.02 -0.01 0.12 -0.04 -0.03 12 6 -0.08 0.13 0.03 0.08 0.00 0.01 -0.02 0.10 0.00 13 6 0.10 -0.04 -0.11 -0.02 -0.04 0.01 -0.07 -0.04 0.01 14 6 -0.10 -0.04 0.11 -0.02 0.03 0.01 0.07 -0.04 -0.01 15 6 0.08 0.13 -0.03 0.08 0.00 0.01 0.01 0.10 0.00 16 1 -0.10 -0.23 -0.24 0.31 -0.09 0.14 0.53 -0.12 0.32 17 1 0.10 -0.23 0.24 0.31 0.09 0.14 -0.53 -0.12 -0.32 18 1 -0.26 0.11 0.08 -0.40 -0.08 -0.35 0.05 0.11 0.11 19 1 0.21 -0.25 -0.21 0.01 0.03 0.03 0.09 -0.06 -0.03 20 1 -0.21 -0.25 0.21 0.01 -0.03 0.03 -0.09 -0.06 0.03 21 1 0.26 0.11 -0.08 -0.40 0.08 -0.35 -0.04 0.11 -0.11 22 1 0.16 -0.21 -0.12 0.02 -0.15 0.01 -0.08 -0.07 0.11 23 1 -0.16 -0.21 0.12 0.02 0.15 0.01 0.08 -0.07 -0.11 25 26 27 A A A Frequencies -- 972.1198 1008.1338 1016.8857 Red. masses -- 3.5434 1.7772 5.8223 Frc consts -- 1.9729 1.0642 3.5472 IR Inten -- 62.0282 6.3558 2.3018 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 2 8 0.06 -0.17 0.02 -0.01 0.02 0.00 0.00 0.18 -0.07 3 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 -0.14 4 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 5 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 -0.20 6 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 -0.16 7 8 -0.06 -0.17 -0.02 0.01 0.02 0.00 0.00 -0.18 -0.07 8 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 9 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 10 6 0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 -0.04 0.03 11 6 -0.02 0.02 0.02 0.00 0.06 0.10 0.01 0.04 0.03 12 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 13 6 0.03 0.02 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.01 14 6 -0.03 0.02 0.01 -0.06 0.03 0.06 0.02 0.03 -0.01 15 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 16 1 0.01 0.02 -0.02 0.33 -0.04 0.01 -0.08 -0.05 -0.02 17 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 -0.08 0.05 -0.02 18 1 0.07 -0.03 0.00 0.51 0.01 0.25 0.12 0.05 -0.04 19 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 20 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 21 1 -0.07 -0.03 0.00 -0.51 0.01 -0.25 0.12 -0.05 -0.04 22 1 0.02 0.03 -0.02 0.05 0.05 -0.05 -0.01 0.04 0.02 23 1 -0.02 0.03 0.02 -0.05 0.05 0.05 -0.01 -0.04 0.02 28 29 30 A A A Frequencies -- 1024.9473 1051.8553 1072.3379 Red. masses -- 2.8538 2.0157 1.8904 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6116 5.3946 82.6083 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 0.03 -0.01 -0.01 0.06 -0.10 -0.05 2 8 -0.01 -0.02 0.01 -0.01 0.00 0.01 -0.09 0.00 0.03 3 6 -0.03 0.00 0.02 0.00 -0.01 0.00 0.13 0.00 -0.01 4 6 0.02 0.02 -0.03 -0.03 -0.01 0.01 0.06 0.10 -0.05 5 1 -0.03 0.00 0.01 0.00 0.04 0.00 0.20 0.00 -0.11 6 1 -0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 7 8 -0.01 0.02 0.01 0.01 0.00 -0.01 -0.09 0.00 0.03 8 1 0.05 0.10 0.04 -0.01 0.01 0.03 -0.27 0.52 0.16 9 1 0.05 -0.10 0.04 0.01 0.01 -0.03 -0.27 -0.52 0.16 10 6 -0.01 -0.12 0.13 -0.04 -0.02 0.05 -0.01 0.03 -0.01 11 6 -0.01 0.12 0.13 0.04 -0.02 -0.05 -0.01 -0.03 -0.01 12 6 -0.04 0.14 -0.04 -0.08 0.04 -0.04 0.04 0.01 0.01 13 6 0.03 -0.15 -0.05 0.10 -0.01 0.14 -0.01 -0.01 0.01 14 6 0.03 0.15 -0.05 -0.10 -0.01 -0.14 -0.01 0.01 0.01 15 6 -0.04 -0.14 -0.04 0.08 0.04 0.04 0.04 -0.01 0.01 16 1 -0.17 -0.11 0.07 -0.06 -0.02 0.04 0.03 0.10 0.05 17 1 -0.17 0.11 0.07 0.06 -0.02 -0.04 0.03 -0.10 0.05 18 1 0.19 0.16 -0.33 0.12 0.07 0.08 -0.13 -0.02 -0.06 19 1 0.18 -0.30 -0.14 -0.40 -0.13 0.19 -0.02 0.05 0.04 20 1 0.18 0.30 -0.14 0.40 -0.13 -0.19 -0.02 -0.05 0.04 21 1 0.19 -0.16 -0.33 -0.12 0.07 -0.08 -0.13 0.02 -0.06 22 1 0.04 -0.18 -0.05 0.21 0.05 -0.40 0.05 -0.14 -0.04 23 1 0.04 0.18 -0.05 -0.21 0.05 0.40 0.05 0.14 -0.04 31 32 33 A A A Frequencies -- 1080.1934 1111.3730 1163.9689 Red. masses -- 3.0193 1.7462 1.5058 Frc consts -- 2.0757 1.2708 1.2020 IR Inten -- 1.4124 4.7894 9.4531 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.18 -0.02 0.01 0.01 -0.02 -0.03 0.01 2 8 -0.12 0.05 0.09 0.01 0.00 0.00 0.03 -0.02 0.04 3 6 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 -0.18 4 6 -0.13 0.00 0.18 -0.02 -0.01 0.01 -0.02 0.03 0.01 5 1 0.00 0.28 0.00 -0.03 0.00 0.02 -0.46 0.00 0.42 6 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 -0.01 7 8 0.12 0.05 -0.09 0.01 0.00 0.00 0.03 0.02 0.04 8 1 -0.60 -0.07 -0.07 0.05 -0.08 -0.02 -0.07 0.13 0.07 9 1 0.60 -0.07 0.07 0.05 0.08 -0.02 -0.07 -0.13 0.07 10 6 0.01 0.00 -0.01 0.01 0.10 -0.04 0.00 0.00 0.00 11 6 -0.01 0.00 0.01 0.01 -0.10 -0.04 0.00 0.00 0.00 12 6 0.01 -0.01 0.00 -0.04 0.00 0.06 0.01 0.00 0.00 13 6 0.00 0.00 -0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 14 6 0.00 0.00 0.02 0.03 0.11 -0.04 0.00 0.00 0.00 15 6 -0.01 -0.01 0.00 -0.04 0.00 0.06 0.01 0.00 0.00 16 1 0.02 -0.02 -0.03 -0.04 0.46 0.16 0.00 0.03 0.02 17 1 -0.02 -0.02 0.03 -0.04 -0.46 0.16 0.00 -0.03 0.02 18 1 0.02 -0.01 -0.02 -0.19 -0.02 0.24 0.01 0.00 -0.05 19 1 0.03 0.03 -0.01 0.11 -0.18 -0.08 -0.02 0.04 0.02 20 1 -0.03 0.03 0.01 0.11 0.18 -0.08 -0.02 -0.04 0.02 21 1 -0.02 -0.01 0.02 -0.19 0.02 0.24 0.01 0.00 -0.05 22 1 -0.01 -0.03 0.05 0.08 -0.24 -0.07 0.01 -0.02 -0.01 23 1 0.01 -0.03 -0.05 0.08 0.24 -0.07 0.01 0.02 -0.01 34 35 36 A A A Frequencies -- 1187.6576 1191.3278 1198.8412 Red. masses -- 1.1793 1.1627 1.9771 Frc consts -- 0.9800 0.9723 1.6742 IR Inten -- 65.3675 0.0072 235.5554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 2 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 3 6 -0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 0.06 4 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.06 0.04 0.06 5 1 0.03 0.00 -0.05 0.00 0.01 0.00 -0.02 0.00 -0.05 6 1 -0.12 0.00 0.02 0.00 -0.01 0.00 -0.17 0.00 0.04 7 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 -0.08 8 1 -0.03 0.06 0.07 -0.03 0.00 -0.01 -0.37 0.35 0.20 9 1 -0.03 -0.06 0.07 0.03 0.00 0.01 -0.37 -0.35 0.20 10 6 -0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 -0.01 11 6 -0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 12 6 0.00 0.00 -0.02 -0.02 -0.04 0.06 0.01 0.00 0.00 13 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 15 6 0.00 0.00 -0.02 0.02 -0.04 -0.06 0.01 0.00 0.00 16 1 -0.06 0.37 0.22 -0.06 0.36 0.21 0.03 -0.21 -0.13 17 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 0.03 0.21 -0.13 18 1 0.22 0.02 -0.34 -0.24 -0.05 0.49 -0.13 -0.01 0.19 19 1 -0.14 0.28 0.14 0.02 -0.07 -0.03 0.05 -0.12 -0.05 20 1 -0.14 -0.28 0.14 -0.02 -0.07 0.03 0.05 0.12 -0.05 21 1 0.22 -0.02 -0.34 0.24 -0.05 -0.49 -0.13 0.01 0.19 22 1 0.03 -0.01 -0.04 0.04 -0.09 -0.02 0.04 -0.10 -0.02 23 1 0.03 0.01 -0.04 -0.04 -0.09 0.02 0.04 0.10 -0.02 37 38 39 A A A Frequencies -- 1212.5811 1233.9281 1290.5963 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3210 4.8153 3.6961 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 2 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 5 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 6 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 7 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 8 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 -0.03 0.06 0.04 9 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 0.03 0.06 -0.04 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.04 -0.01 0.03 -0.02 0.00 -0.01 13 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 14 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 15 6 0.00 0.00 0.00 0.04 0.01 0.03 0.02 0.00 0.01 16 1 0.00 0.01 0.00 -0.02 0.17 0.09 -0.01 -0.02 -0.01 17 1 0.00 0.01 0.00 -0.02 -0.17 0.09 0.01 -0.02 0.01 18 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 0.01 -0.01 19 1 0.00 0.00 0.00 0.15 -0.22 -0.15 -0.09 0.42 0.14 20 1 0.00 0.00 0.00 0.15 0.22 -0.15 0.09 0.42 -0.14 21 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 0.01 0.01 22 1 0.00 0.00 0.00 -0.25 0.43 0.28 0.16 -0.48 -0.15 23 1 0.00 0.00 0.00 -0.25 -0.43 0.28 -0.16 -0.48 0.15 40 41 42 A A A Frequencies -- 1305.0058 1324.0206 1370.2922 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5258 9.8560 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 2 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 5 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 9 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 11 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 12 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 13 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 14 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 15 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 16 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 17 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 18 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 19 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 20 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 21 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 22 1 -0.02 0.06 0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 23 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 43 44 45 A A A Frequencies -- 1405.1418 1459.6311 1461.2534 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6900 3.5776 IR Inten -- 2.7883 5.4390 58.7425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 2 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 3 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 4 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 5 1 0.00 -0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 6 1 0.00 -0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 7 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 8 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 9 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 10 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 11 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 0.09 -0.05 12 6 -0.06 0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 13 6 0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 6 -0.06 -0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 15 6 0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 0.05 16 1 -0.06 0.40 0.25 0.00 0.01 0.01 0.01 0.12 0.08 17 1 0.06 0.40 -0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 18 1 0.15 0.05 -0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 19 1 -0.11 0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 20 1 0.11 0.23 -0.08 0.01 0.00 0.00 0.02 0.20 -0.10 21 1 -0.15 0.05 0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 22 1 -0.06 0.18 0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 23 1 0.06 0.18 -0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 46 47 48 A A A Frequencies -- 1483.5644 1518.1595 1539.0053 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6962 0.8049 9.8831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 4 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 5 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 9 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 10 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.04 0.02 11 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 12 6 -0.06 0.00 0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 13 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 14 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 15 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 16 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 17 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 18 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 19 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 20 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 21 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 22 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 23 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 49 50 51 A A A Frequencies -- 1568.9716 1573.4606 1613.1493 Red. masses -- 2.6924 1.2349 3.8025 Frc consts -- 3.9050 1.8014 5.8301 IR Inten -- 18.6406 1.1928 1.7835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 -0.01 0.01 0.05 -0.01 -0.01 0.00 0.00 2 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.06 0.00 -0.03 -0.08 0.00 0.03 0.00 0.00 0.00 4 6 0.00 -0.13 -0.01 0.01 -0.05 -0.01 0.01 0.00 0.00 5 1 -0.23 0.00 0.36 0.38 0.00 -0.57 0.00 0.00 0.00 6 1 -0.38 0.00 -0.12 0.66 0.00 0.19 0.00 0.00 0.00 7 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.08 0.05 0.13 -0.04 0.02 0.04 -0.02 -0.01 -0.02 9 1 -0.08 -0.05 0.13 -0.04 -0.02 0.04 0.02 -0.01 0.02 10 6 -0.02 0.19 0.09 0.00 0.05 0.02 -0.07 0.12 0.21 11 6 -0.02 -0.19 0.09 0.00 -0.05 0.02 0.07 0.12 -0.22 12 6 0.03 0.08 -0.09 0.01 0.02 -0.02 -0.08 -0.09 0.21 13 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.03 14 6 0.02 0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 0.03 15 6 0.03 -0.08 -0.09 0.01 -0.02 -0.02 0.08 -0.09 -0.21 16 1 0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 -0.44 -0.09 17 1 0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 -0.44 0.09 18 1 -0.03 0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 -0.24 19 1 -0.31 -0.01 0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 20 1 -0.31 0.01 0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 21 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 0.24 22 1 -0.06 -0.04 0.26 -0.01 0.00 0.06 0.03 0.05 -0.13 23 1 -0.06 0.04 0.26 -0.01 0.00 0.06 -0.03 0.05 0.13 52 53 54 A A A Frequencies -- 2966.7058 3016.4987 3032.3265 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5607 5.6902 5.7450 IR Inten -- 203.6972 36.2156 76.5033 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.79 0.00 0.58 0.00 0.00 0.00 0.01 0.00 0.01 6 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 0.04 0.03 -0.02 0.03 0.03 -0.02 14 6 0.00 0.00 0.00 -0.04 0.03 0.02 0.03 -0.03 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 19 1 0.00 0.00 -0.01 0.09 -0.13 0.36 0.10 -0.15 0.42 20 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 0.10 0.15 0.42 21 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 22 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 -0.49 -0.16 -0.14 23 1 0.01 0.00 0.00 0.53 -0.18 0.15 -0.49 0.16 -0.14 55 56 57 A A A Frequencies -- 3033.4162 3058.2825 3111.4981 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2505 IR Inten -- 3.7198 54.7736 40.9662 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 8 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 0.01 0.00 -0.09 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.04 -0.01 0.05 0.04 0.00 0.05 0.00 0.00 0.00 14 6 -0.04 -0.01 -0.05 0.04 0.00 0.05 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 -0.11 0.21 -0.54 -0.10 0.19 -0.49 0.00 0.00 0.00 20 1 0.11 0.21 0.54 -0.10 -0.19 -0.49 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.36 -0.13 -0.09 -0.42 -0.15 -0.10 0.00 0.00 0.00 23 1 0.36 -0.13 0.08 -0.42 0.15 -0.10 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3573 3163.3350 3182.8080 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0029 2.4064 29.6863 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 8 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 11 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 12 6 -0.01 0.05 0.00 0.01 -0.06 0.00 0.00 0.03 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 6 0.01 0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 16 1 0.13 0.16 -0.24 0.08 0.11 -0.16 -0.26 -0.31 0.49 17 1 -0.13 0.16 0.24 0.08 -0.11 -0.16 0.26 -0.31 -0.49 18 1 0.08 -0.62 0.03 -0.09 0.66 -0.03 0.04 -0.31 0.02 19 1 0.00 -0.01 0.02 0.00 0.01 -0.03 0.00 0.00 0.01 20 1 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 21 1 -0.08 -0.62 -0.03 -0.09 -0.67 -0.03 -0.04 -0.31 -0.02 22 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 23 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6397 3240.2380 3259.6205 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2836 0.3587 8.2285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 2 8 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 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.21 -0.43 0.52 -0.20 -0.44 0.51 9 1 0.00 0.00 0.00 0.21 -0.43 -0.52 -0.20 0.44 0.51 10 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.02 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 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 923.882011806.445561945.95526 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 0.00000 Z 0.02684 0.00000 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): 1.95343 0.99906 0.92743 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.5 (Joules/Mol) 121.38779 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.97 189.70 233.97 241.23 (Kelvin) 334.60 380.65 562.78 759.00 790.30 838.20 859.49 1008.57 1071.34 1123.96 1176.32 1177.46 1205.12 1222.08 1247.16 1332.11 1383.32 1383.72 1398.66 1450.48 1463.07 1474.67 1513.38 1542.85 1554.16 1599.02 1674.69 1708.77 1714.05 1724.86 1744.63 1775.35 1856.88 1877.61 1904.97 1971.54 2021.68 2100.08 2102.42 2134.52 2184.29 2214.28 2257.40 2263.86 2320.96 4268.42 4340.06 4362.84 4364.40 4400.18 4476.75 4547.04 4551.33 4579.35 4602.12 4661.97 4689.86 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 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= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.632 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 25.100 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.248 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.461 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 0.132974D-72 -72.876233 -167.803728 Total V=0 0.126338D+17 16.101532 37.075148 Vib (Bot) 0.279611D-86 -86.553446 -199.296675 Vib (Bot) 1 0.313249D+01 0.495890 1.141828 Vib (Bot) 2 0.184161D+01 0.265197 0.610639 Vib (Bot) 3 0.154545D+01 0.189056 0.435317 Vib (Bot) 4 0.124217D+01 0.094180 0.216857 Vib (Bot) 5 0.120285D+01 0.080212 0.184696 Vib (Bot) 6 0.845974D+00 -0.072643 -0.167266 Vib (Bot) 7 0.732489D+00 -0.135199 -0.311307 Vib (Bot) 8 0.458607D+00 -0.338560 -0.779562 Vib (Bot) 9 0.303862D+00 -0.517324 -1.191182 Vib (Bot) 10 0.285899D+00 -0.543787 -1.252117 Vib (Bot) 11 0.260889D+00 -0.583544 -1.343659 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383769 Vib (V=0) 0.265656D+03 2.424319 5.582202 Vib (V=0) 1 0.367214D+01 0.564920 1.300776 Vib (V=0) 2 0.240828D+01 0.381706 0.878912 Vib (V=0) 3 0.212432D+01 0.327221 0.753453 Vib (V=0) 4 0.183902D+01 0.264587 0.609233 Vib (V=0) 5 0.180263D+01 0.255907 0.589249 Vib (V=0) 6 0.148269D+01 0.171049 0.393856 Vib (V=0) 7 0.138687D+01 0.142036 0.327050 Vib (V=0) 8 0.117847D+01 0.071318 0.164216 Vib (V=0) 9 0.108509D+01 0.035466 0.081664 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026930 0.062008 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645110D+06 5.809634 13.377176 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001741 -0.000001910 0.000002092 2 8 0.000005793 -0.000004035 -0.000000358 3 6 -0.000005215 0.000010217 0.000000979 4 6 0.000006270 0.000001156 0.000001933 5 1 -0.000000154 0.000001263 0.000002083 6 1 -0.000001054 -0.000000970 0.000001783 7 8 -0.000006925 -0.000007595 -0.000000893 8 1 0.000001672 0.000000391 0.000000566 9 1 0.000000899 0.000000818 -0.000000258 10 6 -0.000000663 -0.000000227 -0.000000732 11 6 -0.000000509 0.000000563 -0.000001613 12 6 -0.000001375 0.000000445 0.000001408 13 6 0.000000814 -0.000000798 -0.000001031 14 6 0.000000325 -0.000000252 -0.000001621 15 6 -0.000001018 0.000000120 0.000001779 16 1 -0.000001142 0.000000076 -0.000000169 17 1 -0.000001030 0.000000192 -0.000000139 18 1 -0.000000025 -0.000000166 -0.000000649 19 1 0.000000724 0.000000018 -0.000000890 20 1 0.000001054 -0.000000021 -0.000000638 21 1 -0.000001195 0.000000375 -0.000000091 22 1 0.000000779 -0.000000153 -0.000001751 23 1 0.000000235 0.000000496 -0.000001791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010217 RMS 0.000002385 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007580 RMS 0.000000981 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02814 0.00047 0.00208 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 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08428 Eigenvalues --- 0.08962 0.09810 0.10320 0.11072 0.11541 Eigenvalues --- 0.11834 0.12364 0.13155 0.14699 0.17379 Eigenvalues --- 0.22025 0.23168 0.24435 0.26721 0.28152 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32655 Eigenvalues --- 0.32770 0.33124 0.34547 0.35130 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40530 Eigenvalues --- 0.42061 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R4 R11 D5 D7 D2 1 0.54417 0.54415 -0.15998 0.15998 -0.14213 D32 D53 D59 D86 D67 1 0.14212 -0.12527 0.12527 0.11899 -0.11899 Angle between quadratic step and forces= 81.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006766 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 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R2 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R3 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R4 4.34825 0.00000 0.00000 0.00008 0.00008 4.34832 R5 2.68442 -0.00001 0.00000 -0.00002 -0.00002 2.68440 R6 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R7 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R8 2.68437 0.00001 0.00000 0.00003 0.00003 2.68440 R9 2.63214 -0.00001 0.00000 -0.00001 -0.00001 2.63212 R10 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R11 4.34845 0.00000 0.00000 -0.00013 -0.00013 4.34832 R12 4.42189 0.00000 0.00000 0.00010 0.00010 4.42199 R13 4.42203 0.00000 0.00000 -0.00004 -0.00004 4.42199 R14 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R15 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R18 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R19 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R20 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R21 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R22 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R23 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R25 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R26 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R27 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 A1 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A2 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A3 1.78480 0.00000 0.00000 0.00003 0.00003 1.78483 A4 2.22088 0.00000 0.00000 0.00000 0.00000 2.22089 A5 1.86840 0.00000 0.00000 -0.00002 -0.00002 1.86838 A6 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A7 1.84719 0.00000 0.00000 0.00002 0.00002 1.84721 A8 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A9 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A10 1.87259 0.00000 0.00000 0.00002 0.00002 1.87260 A11 1.93005 0.00000 0.00000 -0.00001 -0.00001 1.93005 A12 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A13 1.91222 0.00000 0.00000 -0.00001 -0.00001 1.91220 A14 1.90154 0.00000 0.00000 0.00001 0.00001 1.90156 A15 2.22091 0.00000 0.00000 -0.00003 -0.00003 2.22089 A16 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A17 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A18 1.78486 0.00000 0.00000 -0.00003 -0.00003 1.78483 A19 1.54600 0.00000 0.00000 0.00005 0.00005 1.54605 A20 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A21 1.81541 0.00000 0.00000 0.00000 0.00000 1.81541 A22 1.81545 0.00000 0.00000 -0.00004 -0.00004 1.81541 A23 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A24 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A25 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A26 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A27 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A28 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A29 1.69847 0.00000 0.00000 0.00002 0.00002 1.69849 A30 1.64390 0.00000 0.00000 0.00004 0.00004 1.64394 A31 1.73628 0.00000 0.00000 -0.00002 -0.00002 1.73626 A32 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A33 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A34 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A35 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A36 1.92273 0.00000 0.00000 0.00000 0.00000 1.92274 A37 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A38 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A39 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A40 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A41 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A42 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A43 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A44 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A45 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A46 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A47 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A48 1.64396 0.00000 0.00000 -0.00003 -0.00003 1.64394 A49 1.73622 0.00000 0.00000 0.00004 0.00004 1.73626 A50 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A51 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A52 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A53 1.77316 0.00000 0.00000 -0.00005 -0.00005 1.77312 A54 1.77307 0.00000 0.00000 0.00005 0.00005 1.77312 D1 0.18726 0.00000 0.00000 -0.00009 -0.00009 0.18717 D2 -2.47166 0.00000 0.00000 -0.00009 -0.00009 -2.47174 D3 2.16075 0.00000 0.00000 -0.00010 -0.00010 2.16065 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -2.59244 0.00000 0.00000 0.00005 0.00005 -2.59239 D6 1.91797 0.00000 0.00000 -0.00003 -0.00003 1.91794 D7 2.59242 0.00000 0.00000 -0.00002 -0.00002 2.59239 D8 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D9 -1.77281 0.00000 0.00000 -0.00004 -0.00004 -1.77285 D10 -1.91791 0.00000 0.00000 -0.00003 -0.00003 -1.91794 D11 1.77283 0.00000 0.00000 0.00002 0.00002 1.77285 D12 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D13 -2.44526 0.00000 0.00000 -0.00007 -0.00007 -2.44533 D14 1.28047 0.00000 0.00000 -0.00006 -0.00006 1.28041 D15 -0.64754 0.00000 0.00000 -0.00003 -0.00003 -0.64757 D16 -1.00149 0.00000 0.00000 0.00004 0.00004 -1.00145 D17 -3.12505 0.00000 0.00000 0.00003 0.00003 -3.12502 D18 1.11266 0.00000 0.00000 0.00004 0.00004 1.11270 D19 0.99646 0.00000 0.00000 0.00005 0.00005 0.99651 D20 -1.12710 0.00000 0.00000 0.00004 0.00004 -1.12706 D21 3.11061 0.00000 0.00000 0.00005 0.00005 3.11066 D22 -3.03991 0.00000 0.00000 0.00005 0.00005 -3.03987 D23 1.11971 0.00000 0.00000 0.00004 0.00004 1.11975 D24 -0.92577 0.00000 0.00000 0.00005 0.00005 -0.92572 D25 1.78308 0.00000 0.00000 0.00016 0.00016 1.78325 D26 -2.37620 0.00000 0.00000 0.00016 0.00016 -2.37604 D27 -0.30160 0.00000 0.00000 0.00016 0.00016 -0.30144 D28 0.30161 0.00000 0.00000 -0.00017 -0.00017 0.30144 D29 -1.78308 0.00000 0.00000 -0.00017 -0.00017 -1.78325 D30 2.37618 0.00000 0.00000 -0.00015 -0.00015 2.37604 D31 -0.18728 0.00000 0.00000 0.00011 0.00011 -0.18717 D32 2.47168 0.00000 0.00000 0.00006 0.00006 2.47174 D33 -2.16075 0.00000 0.00000 0.00010 0.00010 -2.16065 D34 -1.28029 0.00000 0.00000 -0.00012 -0.00012 -1.28041 D35 2.44539 0.00000 0.00000 -0.00007 -0.00007 2.44533 D36 0.64763 0.00000 0.00000 -0.00006 -0.00006 0.64757 D37 -0.99655 0.00000 0.00000 0.00004 0.00004 -0.99651 D38 1.12702 0.00000 0.00000 0.00004 0.00004 1.12706 D39 -3.11070 0.00000 0.00000 0.00004 0.00004 -3.11066 D40 1.00140 0.00000 0.00000 0.00005 0.00005 1.00145 D41 3.12497 0.00000 0.00000 0.00005 0.00005 3.12502 D42 -1.11275 0.00000 0.00000 0.00005 0.00005 -1.11270 D43 3.03982 0.00000 0.00000 0.00005 0.00005 3.03987 D44 -1.11980 0.00000 0.00000 0.00005 0.00005 -1.11975 D45 0.92567 0.00000 0.00000 0.00005 0.00005 0.92572 D46 -0.34161 0.00000 0.00000 0.00012 0.00012 -0.34149 D47 0.34142 0.00000 0.00000 0.00008 0.00008 0.34149 D48 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D49 2.89300 0.00000 0.00000 -0.00001 -0.00001 2.89298 D50 -2.89297 0.00000 0.00000 -0.00002 -0.00002 -2.89298 D51 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D52 -1.15237 0.00000 0.00000 0.00002 0.00002 -1.15234 D53 0.58098 0.00000 0.00000 -0.00002 -0.00002 0.58096 D54 -2.98723 0.00000 0.00000 -0.00001 -0.00001 -2.98724 D55 1.73967 0.00000 0.00000 0.00003 0.00003 1.73970 D56 -2.81017 0.00000 0.00000 -0.00001 -0.00001 -2.81018 D57 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D58 1.15232 0.00000 0.00000 0.00003 0.00003 1.15234 D59 -0.58093 0.00000 0.00000 -0.00003 -0.00003 -0.58096 D60 2.98723 0.00000 0.00000 0.00001 0.00001 2.98724 D61 -1.73973 0.00000 0.00000 0.00003 0.00003 -1.73970 D62 2.81021 0.00000 0.00000 -0.00002 -0.00002 2.81018 D63 0.09518 0.00000 0.00000 0.00002 0.00002 0.09520 D64 -1.21347 0.00000 0.00000 0.00005 0.00005 -1.21342 D65 0.96148 0.00000 0.00000 0.00005 0.00005 0.96153 D66 2.96115 0.00000 0.00000 0.00005 0.00005 2.96120 D67 0.55038 0.00000 0.00000 0.00010 0.00010 0.55048 D68 2.72533 0.00000 0.00000 0.00009 0.00009 2.72543 D69 -1.55818 0.00000 0.00000 0.00010 0.00010 -1.55809 D70 -3.00540 0.00000 0.00000 0.00006 0.00006 -3.00534 D71 -0.83044 0.00000 0.00000 0.00005 0.00005 -0.83039 D72 1.16922 0.00000 0.00000 0.00006 0.00006 1.16928 D73 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D74 2.16744 0.00000 0.00000 -0.00013 -0.00013 2.16732 D75 -2.09719 0.00000 0.00000 -0.00013 -0.00013 -2.09732 D76 -2.16720 0.00000 0.00000 -0.00012 -0.00012 -2.16732 D77 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D78 2.01868 0.00000 0.00000 -0.00013 -0.00013 2.01855 D79 2.09744 0.00000 0.00000 -0.00012 -0.00012 2.09732 D80 -2.01842 0.00000 0.00000 -0.00013 -0.00013 -2.01855 D81 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D82 -0.61976 0.00000 0.00000 -0.00004 -0.00004 -0.61980 D83 1.57375 0.00000 0.00000 -0.00004 -0.00004 1.57371 D84 -2.64952 0.00000 0.00000 -0.00004 -0.00004 -2.64956 D85 1.21338 0.00000 0.00000 0.00005 0.00005 1.21342 D86 -0.55057 0.00000 0.00000 0.00009 0.00009 -0.55048 D87 3.00526 0.00000 0.00000 0.00008 0.00008 3.00534 D88 -0.96158 0.00000 0.00000 0.00005 0.00005 -0.96153 D89 -2.72552 0.00000 0.00000 0.00009 0.00009 -2.72543 D90 0.83031 0.00000 0.00000 0.00008 0.00008 0.83039 D91 -2.96125 0.00000 0.00000 0.00005 0.00005 -2.96120 D92 1.55799 0.00000 0.00000 0.00010 0.00010 1.55809 D93 -1.16937 0.00000 0.00000 0.00009 0.00009 -1.16928 D94 -1.57368 0.00000 0.00000 -0.00003 -0.00003 -1.57371 D95 0.61983 0.00000 0.00000 -0.00003 -0.00003 0.61980 D96 2.64959 0.00000 0.00000 -0.00003 -0.00003 2.64956 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000374 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-7.970175D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3834 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0814 -DE/DX = 0.0 ! ! R4 R(1,15) 2.301 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4205 -DE/DX = 0.0 ! ! R6 R(3,5) 1.1045 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0936 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4205 -DE/DX = 0.0 ! ! R9 R(4,7) 1.3929 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0814 -DE/DX = 0.0 ! ! R11 R(4,12) 2.3011 -DE/DX = 0.0 ! ! R12 R(8,19) 2.34 -DE/DX = 0.0 ! ! R13 R(9,20) 2.34 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4114 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3828 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0871 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3828 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0871 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5146 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0889 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5577 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0983 -DE/DX = 0.0 ! ! R23 R(13,22) 1.0987 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5146 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0983 -DE/DX = 0.0 ! ! R26 R(14,23) 1.0987 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0889 -DE/DX = 0.0 ! ! A1 A(2,1,4) 108.951 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.4623 -DE/DX = 0.0 ! ! A3 A(2,1,15) 102.2617 -DE/DX = 0.0 ! ! A4 A(4,1,9) 127.2473 -DE/DX = 0.0 ! ! A5 A(4,1,15) 107.0515 -DE/DX = 0.0 ! ! A6 A(9,1,15) 88.5821 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.8362 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.8908 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.5604 -DE/DX = 0.0 ! ! A10 A(2,3,7) 107.2912 -DE/DX = 0.0 ! ! A11 A(5,3,6) 110.5839 -DE/DX = 0.0 ! ! A12 A(5,3,7) 109.8905 -DE/DX = 0.0 ! ! A13 A(6,3,7) 109.562 -DE/DX = 0.0 ! ! A14 A(1,4,7) 108.9504 -DE/DX = 0.0 ! ! A15 A(1,4,8) 127.2491 -DE/DX = 0.0 ! ! A16 A(1,4,12) 107.0492 -DE/DX = 0.0 ! ! A17 A(7,4,8) 116.4624 -DE/DX = 0.0 ! ! A18 A(7,4,12) 102.2651 -DE/DX = 0.0 ! ! A19 A(8,4,12) 88.5793 -DE/DX = 0.0 ! ! A20 A(3,7,4) 105.8372 -DE/DX = 0.0 ! ! A21 A(4,8,19) 104.0155 -DE/DX = 0.0 ! ! A22 A(1,9,20) 104.0174 -DE/DX = 0.0 ! ! A23 A(11,10,15) 118.541 -DE/DX = 0.0 ! ! A24 A(11,10,16) 119.7619 -DE/DX = 0.0 ! ! A25 A(15,10,16) 120.1312 -DE/DX = 0.0 ! ! A26 A(10,11,12) 118.5414 -DE/DX = 0.0 ! ! A27 A(10,11,17) 119.762 -DE/DX = 0.0 ! ! A28 A(12,11,17) 120.1308 -DE/DX = 0.0 ! ! A29 A(4,12,11) 97.3151 -DE/DX = 0.0 ! ! A30 A(4,12,13) 94.1886 -DE/DX = 0.0 ! ! A31 A(4,12,18) 99.4816 -DE/DX = 0.0 ! ! A32 A(11,12,13) 120.6696 -DE/DX = 0.0 ! ! A33 A(11,12,18) 119.0006 -DE/DX = 0.0 ! ! A34 A(13,12,18) 115.9486 -DE/DX = 0.0 ! ! A35 A(12,13,14) 112.8256 -DE/DX = 0.0 ! ! A36 A(12,13,19) 110.1646 -DE/DX = 0.0 ! ! A37 A(12,13,22) 108.0583 -DE/DX = 0.0 ! ! A38 A(14,13,19) 110.963 -DE/DX = 0.0 ! ! A39 A(14,13,22) 109.1839 -DE/DX = 0.0 ! ! A40 A(19,13,22) 105.3236 -DE/DX = 0.0 ! ! A41 A(13,14,15) 112.8254 -DE/DX = 0.0 ! ! A42 A(13,14,20) 110.9627 -DE/DX = 0.0 ! ! A43 A(13,14,23) 109.1839 -DE/DX = 0.0 ! ! A44 A(15,14,20) 110.1652 -DE/DX = 0.0 ! ! A45 A(15,14,23) 108.0578 -DE/DX = 0.0 ! ! A46 A(20,14,23) 105.324 -DE/DX = 0.0 ! ! A47 A(1,15,10) 97.3179 -DE/DX = 0.0 ! ! A48 A(1,15,14) 94.192 -DE/DX = 0.0 ! ! A49 A(1,15,21) 99.4781 -DE/DX = 0.0 ! ! A50 A(10,15,14) 120.6681 -DE/DX = 0.0 ! ! A51 A(10,15,21) 119.0005 -DE/DX = 0.0 ! ! A52 A(14,15,21) 115.9491 -DE/DX = 0.0 ! ! A53 A(8,19,13) 101.5948 -DE/DX = 0.0 ! ! A54 A(9,20,14) 101.5893 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 10.7292 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -141.6155 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 123.802 -DE/DX = 0.0 ! ! D4 D(2,1,4,7) 0.0005 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -148.5359 -DE/DX = 0.0 ! ! D6 D(2,1,4,12) 109.8915 -DE/DX = 0.0 ! ! D7 D(9,1,4,7) 148.5345 -DE/DX = 0.0 ! ! D8 D(9,1,4,8) -0.0018 -DE/DX = 0.0 ! ! D9 D(9,1,4,12) -101.5745 -DE/DX = 0.0 ! ! D10 D(15,1,4,7) -109.888 -DE/DX = 0.0 ! ! D11 D(15,1,4,8) 101.5756 -DE/DX = 0.0 ! ! D12 D(15,1,4,12) 0.003 -DE/DX = 0.0 ! ! D13 D(2,1,9,20) -140.1031 -DE/DX = 0.0 ! ! D14 D(4,1,9,20) 73.3653 -DE/DX = 0.0 ! ! D15 D(15,1,9,20) -37.1012 -DE/DX = 0.0 ! ! D16 D(2,1,15,10) -57.3809 -DE/DX = 0.0 ! ! D17 D(2,1,15,14) -179.0522 -DE/DX = 0.0 ! ! D18 D(2,1,15,21) 63.7506 -DE/DX = 0.0 ! ! D19 D(4,1,15,10) 57.0932 -DE/DX = 0.0 ! ! D20 D(4,1,15,14) -64.5781 -DE/DX = 0.0 ! ! D21 D(4,1,15,21) 178.2247 -DE/DX = 0.0 ! ! D22 D(9,1,15,10) -174.1741 -DE/DX = 0.0 ! ! D23 D(9,1,15,14) 64.1546 -DE/DX = 0.0 ! ! D24 D(9,1,15,21) -53.0426 -DE/DX = 0.0 ! ! D25 D(1,2,3,5) 102.1631 -DE/DX = 0.0 ! ! D26 D(1,2,3,6) -136.146 -DE/DX = 0.0 ! ! D27 D(1,2,3,7) -17.2804 -DE/DX = 0.0 ! ! D28 D(2,3,7,4) 17.2807 -DE/DX = 0.0 ! ! D29 D(5,3,7,4) -102.1629 -DE/DX = 0.0 ! ! D30 D(6,3,7,4) 136.1453 -DE/DX = 0.0 ! ! D31 D(1,4,7,3) -10.7302 -DE/DX = 0.0 ! ! D32 D(8,4,7,3) 141.6171 -DE/DX = 0.0 ! ! D33 D(12,4,7,3) -123.8018 -DE/DX = 0.0 ! ! D34 D(1,4,8,19) -73.3553 -DE/DX = 0.0 ! ! D35 D(7,4,8,19) 140.1108 -DE/DX = 0.0 ! ! D36 D(12,4,8,19) 37.1064 -DE/DX = 0.0 ! ! D37 D(1,4,12,11) -57.0982 -DE/DX = 0.0 ! ! D38 D(1,4,12,13) 64.5734 -DE/DX = 0.0 ! ! D39 D(1,4,12,18) -178.23 -DE/DX = 0.0 ! ! D40 D(7,4,12,11) 57.3758 -DE/DX = 0.0 ! ! D41 D(7,4,12,13) 179.0475 -DE/DX = 0.0 ! ! D42 D(7,4,12,18) -63.7559 -DE/DX = 0.0 ! ! D43 D(8,4,12,11) 174.1687 -DE/DX = 0.0 ! ! D44 D(8,4,12,13) -64.1596 -DE/DX = 0.0 ! ! D45 D(8,4,12,18) 53.037 -DE/DX = 0.0 ! ! D46 D(4,8,19,13) -19.573 -DE/DX = 0.0 ! ! D47 D(1,9,20,14) 19.5617 -DE/DX = 0.0 ! ! D48 D(15,10,11,12) 0.0006 -DE/DX = 0.0 ! ! D49 D(15,10,11,17) 165.7566 -DE/DX = 0.0 ! ! D50 D(16,10,11,12) -165.7548 -DE/DX = 0.0 ! ! D51 D(16,10,11,17) 0.0011 -DE/DX = 0.0 ! ! D52 D(11,10,15,1) -66.0258 -DE/DX = 0.0 ! ! D53 D(11,10,15,14) 33.2878 -DE/DX = 0.0 ! ! D54 D(11,10,15,21) -171.1558 -DE/DX = 0.0 ! ! D55 D(16,10,15,1) 99.6756 -DE/DX = 0.0 ! ! D56 D(16,10,15,14) -161.0109 -DE/DX = 0.0 ! ! D57 D(16,10,15,21) -5.4544 -DE/DX = 0.0 ! ! D58 D(10,11,12,4) 66.023 -DE/DX = 0.0 ! ! D59 D(10,11,12,13) -33.285 -DE/DX = 0.0 ! ! D60 D(10,11,12,18) 171.1555 -DE/DX = 0.0 ! ! D61 D(17,11,12,4) -99.6789 -DE/DX = 0.0 ! ! D62 D(17,11,12,13) 161.013 -DE/DX = 0.0 ! ! D63 D(17,11,12,18) 5.4536 -DE/DX = 0.0 ! ! D64 D(4,12,13,14) -69.5269 -DE/DX = 0.0 ! ! D65 D(4,12,13,19) 55.0887 -DE/DX = 0.0 ! ! D66 D(4,12,13,22) 169.6612 -DE/DX = 0.0 ! ! D67 D(11,12,13,14) 31.5345 -DE/DX = 0.0 ! ! D68 D(11,12,13,19) 156.15 -DE/DX = 0.0 ! ! D69 D(11,12,13,22) -89.2774 -DE/DX = 0.0 ! ! D70 D(18,12,13,14) -172.1965 -DE/DX = 0.0 ! ! D71 D(18,12,13,19) -47.5809 -DE/DX = 0.0 ! ! D72 D(18,12,13,22) 66.9916 -DE/DX = 0.0 ! ! D73 D(12,13,14,15) 0.0068 -DE/DX = 0.0 ! ! D74 D(12,13,14,20) 124.1854 -DE/DX = 0.0 ! ! D75 D(12,13,14,23) -120.1602 -DE/DX = 0.0 ! ! D76 D(19,13,14,15) -124.1713 -DE/DX = 0.0 ! ! D77 D(19,13,14,20) 0.0073 -DE/DX = 0.0 ! ! D78 D(19,13,14,23) 115.6617 -DE/DX = 0.0 ! ! D79 D(22,13,14,15) 120.1745 -DE/DX = 0.0 ! ! D80 D(22,13,14,20) -115.6469 -DE/DX = 0.0 ! ! D81 D(22,13,14,23) 0.0076 -DE/DX = 0.0 ! ! D82 D(12,13,19,8) -35.5096 -DE/DX = 0.0 ! ! D83 D(14,13,19,8) 90.1693 -DE/DX = 0.0 ! ! D84 D(22,13,19,8) -151.8065 -DE/DX = 0.0 ! ! D85 D(13,14,15,1) 69.5213 -DE/DX = 0.0 ! ! D86 D(13,14,15,10) -31.5451 -DE/DX = 0.0 ! ! D87 D(13,14,15,21) 172.1889 -DE/DX = 0.0 ! ! D88 D(20,14,15,1) -55.0942 -DE/DX = 0.0 ! ! D89 D(20,14,15,10) -156.1607 -DE/DX = 0.0 ! ! D90 D(20,14,15,21) 47.5733 -DE/DX = 0.0 ! ! D91 D(23,14,15,1) -169.6673 -DE/DX = 0.0 ! ! D92 D(23,14,15,10) 89.2662 -DE/DX = 0.0 ! ! D93 D(23,14,15,21) -66.9998 -DE/DX = 0.0 ! ! D94 D(13,14,20,9) -90.1652 -DE/DX = 0.0 ! ! D95 D(15,14,20,9) 35.5137 -DE/DX = 0.0 ! ! D96 D(23,14,20,9) 151.8106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RB3LYP|6-31G(d)|C9H12O2|JAG115|17- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.755801,0.691703,-0.88989|O,1. 797157,1.144038,-0.083017|C,2.587516,-0.000018,0.207477|C,0.755812,-0. 691695,-0.889924|H,3.494594,-0.000007,-0.422756|H,2.855914,-0.000023,1 .267597|O,1.797174,-1.14404,-0.083061|H,0.450604,-1.34623,-1.694824|H, 0.450601,1.346246,-1.694786|C,-0.813626,0.70565,1.466777|C,-0.813711,- 0.705788,1.466726|C,-1.102929,-1.366407,0.286902|C,-2.082749,-0.778753 ,-0.707442|C,-2.082731,0.778908,-0.707322|C,-1.102779,1.366382,0.28699 7|H,-0.370308,1.245215,2.299889|H,-0.370475,-1.245469,2.299807|H,-0.96 4137,-2.445357,0.238272|H,-1.88276,-1.171618,-1.71341|H,-1.88286,1.171 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 17:31:45 2017.