Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13960. 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 12-Dec-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\py714\Desktop\Transition structures\Exercise 2 REAL\tr y 5 CORRECT EXO\ts mos b3lyp.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 2.10971 -0.70372 -0.72672 C 2.10957 0.70404 -0.7266 C 1.1939 1.36452 0.07836 C 0.79232 0.77891 1.41679 C 0.79225 -0.77927 1.41659 C 1.19415 -1.36454 0.07812 H 2.64946 -1.24412 -1.50198 H 2.64919 1.24467 -1.5018 H 1.0884 2.44469 -0.01206 H 1.50769 1.1416 2.16797 H 1.50729 -1.14222 2.16794 H 1.08887 -2.44471 -0.01255 H -0.18122 -1.18372 1.7149 H -0.18101 1.18336 1.71558 C -0.7585 -0.69452 -0.97108 C -0.75851 0.6947 -0.97091 C -2.40404 -0.00006 0.41871 H -0.5062 -1.34444 -1.79234 H -0.50625 1.34478 -1.79205 H -2.19976 -0.00019 1.49822 H -3.48747 -0.00004 0.24043 O -1.81588 1.14792 -0.1856 O -1.81588 -1.14792 -0.18588 Add virtual bond connecting atoms C15 and C6 Dist= 4.38D+00. Add virtual bond connecting atoms C16 and C3 Dist= 4.38D+00. Add virtual bond connecting atoms H20 and H13 Dist= 4.44D+00. Add virtual bond connecting atoms H20 and H14 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.3155 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5582 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0955 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0955 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.3157 calculate D2E/DX2 analytically ! ! R17 R(13,20) 2.3499 calculate D2E/DX2 analytically ! ! R18 R(14,20) 2.3502 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3892 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0773 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.098 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4244 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4244 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4544 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7792 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.2856 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4535 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7791 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2863 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2484 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.2229 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 98.9724 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5325 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 93.7278 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 99.6489 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.7312 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.6832 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.4942 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.2788 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 111.6644 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.6695 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7299 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.2795 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 111.6655 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.6878 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.4899 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.6689 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.2529 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.2216 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 98.9687 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5329 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 93.7162 calculate D2E/DX2 analytically ! ! A30 A(12,6,15) 99.6561 calculate D2E/DX2 analytically ! ! A31 A(5,13,20) 123.5194 calculate D2E/DX2 analytically ! ! A32 A(4,14,20) 123.5048 calculate D2E/DX2 analytically ! ! A33 A(6,15,16) 106.815 calculate D2E/DX2 analytically ! ! A34 A(6,15,18) 88.4735 calculate D2E/DX2 analytically ! ! A35 A(6,15,23) 106.889 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 127.1133 calculate D2E/DX2 analytically ! ! A37 A(16,15,23) 108.9919 calculate D2E/DX2 analytically ! ! A38 A(18,15,23) 114.2779 calculate D2E/DX2 analytically ! ! A39 A(3,16,15) 106.8177 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 88.4756 calculate D2E/DX2 analytically ! ! A41 A(3,16,22) 106.886 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 127.1112 calculate D2E/DX2 analytically ! ! A43 A(15,16,22) 108.9931 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 114.2773 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 110.0605 calculate D2E/DX2 analytically ! ! A46 A(20,17,22) 109.8869 calculate D2E/DX2 analytically ! ! A47 A(20,17,23) 109.887 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 109.7873 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 109.7872 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 107.3904 calculate D2E/DX2 analytically ! ! A51 A(13,20,14) 60.4797 calculate D2E/DX2 analytically ! ! A52 A(13,20,17) 104.4998 calculate D2E/DX2 analytically ! ! A53 A(14,20,17) 104.5092 calculate D2E/DX2 analytically ! ! A54 A(16,22,17) 106.882 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 106.8824 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0011 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -166.1602 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 166.1636 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0023 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -34.4275 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 171.6756 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) 65.2448 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 159.4824 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 5.5855 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,15) -100.8453 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 34.4339 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -171.6781 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -65.2533 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -159.4773 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -5.5893 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 100.8355 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -32.6262 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 87.9904 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -157.5794 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 172.5677 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -66.8157 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 47.6145 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 70.0192 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -169.3642 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) -54.934 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,15) 56.5245 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -71.9745 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) 173.0801 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,15) -64.8989 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 166.602 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,22) 51.6567 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,15) 178.4079 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) 49.9089 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,22) -65.0364 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0162 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 119.7204 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -123.7392 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -119.6825 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0217 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.5621 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 123.7774 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.5184 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.022 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,20) 101.4767 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,20) -24.0922 calculate D2E/DX2 analytically ! ! D46 D(10,4,14,20) -142.8038 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 32.6007 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -172.5851 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,15) -70.0342 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -88.0191 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 66.7952 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,15) 169.346 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 157.5512 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -47.6345 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,15) 54.9163 calculate D2E/DX2 analytically ! ! D56 D(4,5,13,20) 24.0638 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,20) -101.5011 calculate D2E/DX2 analytically ! ! D58 D(11,5,13,20) 142.7764 calculate D2E/DX2 analytically ! ! D59 D(1,6,15,16) -56.5204 calculate D2E/DX2 analytically ! ! D60 D(1,6,15,18) 71.9796 calculate D2E/DX2 analytically ! ! D61 D(1,6,15,23) -173.0749 calculate D2E/DX2 analytically ! ! D62 D(5,6,15,16) 64.9043 calculate D2E/DX2 analytically ! ! D63 D(5,6,15,18) -166.5956 calculate D2E/DX2 analytically ! ! D64 D(5,6,15,23) -51.6501 calculate D2E/DX2 analytically ! ! D65 D(12,6,15,16) -178.4036 calculate D2E/DX2 analytically ! ! D66 D(12,6,15,18) -49.9036 calculate D2E/DX2 analytically ! ! D67 D(12,6,15,23) 65.042 calculate D2E/DX2 analytically ! ! D68 D(5,13,20,14) -26.0265 calculate D2E/DX2 analytically ! ! D69 D(5,13,20,17) 72.6552 calculate D2E/DX2 analytically ! ! D70 D(4,14,20,13) 26.0385 calculate D2E/DX2 analytically ! ! D71 D(4,14,20,17) -72.6274 calculate D2E/DX2 analytically ! ! D72 D(6,15,16,3) -0.0012 calculate D2E/DX2 analytically ! ! D73 D(6,15,16,19) 101.1756 calculate D2E/DX2 analytically ! ! D74 D(6,15,16,22) -115.1488 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,3) -101.1739 calculate D2E/DX2 analytically ! ! D76 D(18,15,16,19) 0.0029 calculate D2E/DX2 analytically ! ! D77 D(18,15,16,22) 143.6785 calculate D2E/DX2 analytically ! ! D78 D(23,15,16,3) 115.148 calculate D2E/DX2 analytically ! ! D79 D(23,15,16,19) -143.6752 calculate D2E/DX2 analytically ! ! D80 D(23,15,16,22) 0.0004 calculate D2E/DX2 analytically ! ! D81 D(6,15,23,17) 109.4341 calculate D2E/DX2 analytically ! ! D82 D(16,15,23,17) -5.6673 calculate D2E/DX2 analytically ! ! D83 D(18,15,23,17) -154.4578 calculate D2E/DX2 analytically ! ! D84 D(3,16,22,17) -109.4367 calculate D2E/DX2 analytically ! ! D85 D(15,16,22,17) 5.6667 calculate D2E/DX2 analytically ! ! D86 D(19,16,22,17) 154.4543 calculate D2E/DX2 analytically ! ! D87 D(21,17,20,13) 148.6541 calculate D2E/DX2 analytically ! ! D88 D(21,17,20,14) -148.6544 calculate D2E/DX2 analytically ! ! D89 D(22,17,20,13) -90.3254 calculate D2E/DX2 analytically ! ! D90 D(22,17,20,14) -27.634 calculate D2E/DX2 analytically ! ! D91 D(23,17,20,13) 27.6339 calculate D2E/DX2 analytically ! ! D92 D(23,17,20,14) 90.3254 calculate D2E/DX2 analytically ! ! D93 D(20,17,22,16) 110.4226 calculate D2E/DX2 analytically ! ! D94 D(21,17,22,16) -128.3929 calculate D2E/DX2 analytically ! ! D95 D(23,17,22,16) -9.0733 calculate D2E/DX2 analytically ! ! D96 D(20,17,23,15) -110.4222 calculate D2E/DX2 analytically ! ! D97 D(21,17,23,15) 128.3933 calculate D2E/DX2 analytically ! ! D98 D(22,17,23,15) 9.0736 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 2.109710 -0.703719 -0.726716 2 6 0 2.109572 0.704036 -0.726599 3 6 0 1.193898 1.364519 0.078364 4 6 0 0.792323 0.778910 1.416794 5 6 0 0.792251 -0.779267 1.416593 6 6 0 1.194154 -1.364537 0.078116 7 1 0 2.649459 -1.244115 -1.501982 8 1 0 2.649185 1.244665 -1.501798 9 1 0 1.088402 2.444689 -0.012060 10 1 0 1.507687 1.141595 2.167972 11 1 0 1.507293 -1.142223 2.167944 12 1 0 1.088871 -2.444709 -0.012547 13 1 0 -0.181221 -1.183722 1.714900 14 1 0 -0.181007 1.183359 1.715583 15 6 0 -0.758501 -0.694523 -0.971080 16 6 0 -0.758508 0.694698 -0.970914 17 6 0 -2.404044 -0.000064 0.418707 18 1 0 -0.506198 -1.344442 -1.792337 19 1 0 -0.506247 1.344783 -1.792050 20 1 0 -2.199757 -0.000191 1.498217 21 1 0 -3.487470 -0.000043 0.240425 22 8 0 -1.815883 1.147923 -0.185603 23 8 0 -1.815883 -1.147919 -0.185879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400932 1.386601 0.000000 4 C 2.920331 2.516920 1.515122 0.000000 5 C 2.516978 2.920410 2.558905 1.558177 0.000000 6 C 1.386607 2.400948 2.729056 2.558885 1.515120 7 H 1.088299 2.165176 3.379515 4.007597 3.490471 8 H 2.165176 1.088299 2.151543 3.490422 4.007681 9 H 3.386189 2.140847 1.089070 2.214522 3.538735 10 H 3.485231 2.988689 2.124764 1.098888 2.183147 11 H 2.989021 3.485655 3.278463 2.183154 1.098886 12 H 2.140840 3.386192 3.811760 3.538739 2.214525 13 H 3.382345 3.843472 3.326069 2.211013 1.095545 14 H 3.843601 3.382419 2.145616 1.095548 2.211001 15 C 2.878616 3.200247 3.025368 3.205932 2.848332 16 C 3.200293 2.878482 2.315499 2.848389 3.205872 17 C 4.709681 4.709587 3.863044 3.437985 3.437912 18 H 2.896385 3.489171 3.705175 4.061195 3.507510 19 H 3.489202 2.896248 2.527713 3.507588 4.061167 20 H 4.900692 4.900618 3.923686 3.092923 3.092852 21 H 5.723543 5.723438 4.878883 4.506356 4.506282 22 O 4.373976 3.987344 3.029088 3.083275 3.617106 23 O 3.987493 4.373936 3.929498 3.617177 3.083210 6 7 8 9 10 6 C 0.000000 7 H 2.151540 0.000000 8 H 3.379523 2.488780 0.000000 9 H 3.811760 4.273645 2.468891 0.000000 10 H 3.278185 4.523695 3.844587 2.574178 0.000000 11 H 2.124820 3.844903 4.524175 4.218273 2.283818 12 H 1.089071 2.468862 4.273632 4.889398 4.218015 13 H 2.145556 4.285409 4.924978 4.214226 2.909430 14 H 3.326280 4.925129 4.285474 2.487389 1.748739 15 C 2.315727 3.492578 3.956569 3.766354 4.284925 16 C 3.025525 3.956674 3.492374 2.718997 3.897174 17 C 3.863265 5.547486 5.547325 4.284805 4.434518 18 H 2.527884 3.170574 4.091984 4.479916 5.091185 19 H 3.705307 4.092067 3.170335 2.630791 4.447358 20 H 3.923870 5.836389 5.836265 4.366963 3.936672 21 H 4.879118 6.499661 6.499475 5.194138 5.474520 22 O 3.929672 5.233926 4.656024 3.185371 4.072527 23 O 3.029346 4.656250 5.233826 4.622977 4.672109 11 12 13 14 15 11 H 0.000000 12 H 2.574119 0.000000 13 H 1.748728 2.487427 0.000000 14 H 2.909178 4.214487 2.367081 0.000000 15 C 3.897144 2.719323 2.790530 3.328378 0.000000 16 C 4.284923 3.766584 3.327960 2.790979 1.389221 17 C 4.434288 4.285175 2.832332 2.832714 2.263094 18 H 4.447343 2.631062 3.525926 4.336015 1.077272 19 H 5.091276 4.480098 4.335629 3.526376 2.212779 20 H 3.936368 4.367282 2.349933 2.350189 2.942234 21 H 5.474264 5.194544 3.808734 3.809098 3.065505 22 O 4.671986 4.623262 3.423536 2.507705 2.264870 23 O 4.072347 3.185797 2.507262 3.423921 1.392898 16 17 18 19 20 16 C 0.000000 17 C 2.263080 0.000000 18 H 2.212801 3.209032 0.000000 19 H 1.077270 3.209002 2.689225 0.000000 20 H 2.942223 1.098670 3.937372 3.937358 0.000000 21 H 3.065492 1.097997 3.850651 3.850611 1.800068 22 O 1.392899 1.424429 3.241721 2.081964 2.073831 23 O 2.264853 1.424440 2.081971 3.241681 2.073841 21 22 23 21 H 0.000000 22 O 2.072083 0.000000 23 O 2.072090 2.295842 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 2.109710 -0.703719 -0.726716 2 6 0 2.109572 0.704036 -0.726599 3 6 0 1.193898 1.364519 0.078364 4 6 0 0.792323 0.778910 1.416794 5 6 0 0.792251 -0.779267 1.416593 6 6 0 1.194154 -1.364537 0.078116 7 1 0 2.649459 -1.244115 -1.501982 8 1 0 2.649185 1.244665 -1.501798 9 1 0 1.088402 2.444689 -0.012060 10 1 0 1.507687 1.141595 2.167972 11 1 0 1.507293 -1.142223 2.167944 12 1 0 1.088871 -2.444709 -0.012547 13 1 0 -0.181221 -1.183722 1.714900 14 1 0 -0.181007 1.183359 1.715583 15 6 0 -0.758501 -0.694523 -0.971080 16 6 0 -0.758508 0.694698 -0.970914 17 6 0 -2.404044 -0.000064 0.418707 18 1 0 -0.506198 -1.344442 -1.792337 19 1 0 -0.506247 1.344783 -1.792050 20 1 0 -2.199757 -0.000191 1.498217 21 1 0 -3.487470 -0.000043 0.240425 22 8 0 -1.815883 1.147923 -0.185603 23 8 0 -1.815883 -1.147919 -0.185879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100584 1.0127528 0.9486932 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986774298390 -1.329835626043 -1.373294239432 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 3.986774298390 -1.329835626043 -1.373294239432 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 3.986774298390 -1.329835626043 -1.373294239432 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986774298390 -1.329835626043 -1.373294239432 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.986513205045 1.330435786127 -1.373073141474 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.986513205045 1.330435786127 -1.373073141474 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.986513205045 1.330435786127 -1.373073141474 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.986513205045 1.330435786127 -1.373073141474 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256139972062 2.578567569173 0.148086475632 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 2.256139972062 2.578567569173 0.148086475632 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 2.256139972062 2.578567569173 0.148086475632 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256139972062 2.578567569173 0.148086475632 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.497273329679 1.471926849465 2.677352623670 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 1.497273329679 1.471926849465 2.677352623670 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 1.497273329679 1.471926849465 2.677352623670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.497273329679 1.471926849465 2.677352623670 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.497137613782 -1.472600947112 2.676972788717 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.497137613782 -1.472600947112 2.676972788717 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.497137613782 -1.472600947112 2.676972788717 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.497137613782 -1.472600947112 2.676972788717 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.256624345122 -2.578600872078 0.147617823551 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.256624345122 -2.578600872078 0.147617823551 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.256624345122 -2.578600872078 0.147617823551 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.256624345122 -2.578600872078 0.147617823551 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.006752208326 -2.351035950056 -2.838334659569 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.006752208326 -2.351035950056 -2.838334659569 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.006233873301 2.352076654887 -2.837986949961 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.006233873301 2.352076654887 -2.837986949961 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.056781185211 4.619793022816 -0.022790120208 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 2.056781185211 4.619793022816 -0.022790120208 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.849115294845 2.157302330079 4.096873320719 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.849115294845 2.157302330079 4.096873320719 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.848371247513 -2.158488227363 4.096820408387 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.848371247513 -2.158488227363 4.096820408387 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.057668547411 -4.619830151759 -0.023710416835 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.057668547411 -4.619830151759 -0.023710416835 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.342457774859 -2.236910345343 3.240691322240 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -0.342457774859 -2.236910345343 3.240691322240 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.342053896633 2.236224479061 3.241982005189 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.342053896633 2.236224479061 3.241982005189 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.433358984973 -1.312458338451 -1.835075276168 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.433358984973 -1.312458338451 -1.835075276168 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.433358984973 -1.312458338451 -1.835075276168 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.433358984973 -1.312458338451 -1.835075276168 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.433372520098 1.312788889601 -1.834761581630 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.433372520098 1.312788889601 -1.834761581630 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.433372520098 1.312788889601 -1.834761581630 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.433372520098 1.312788889601 -1.834761581630 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.542984748347 -0.000121381627 0.791241536877 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.542984748347 -0.000121381627 0.791241536877 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.542984748347 -0.000121381627 0.791241536877 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.542984748347 -0.000121381627 0.791241536877 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -0.956575268823 -2.540627201246 -3.387026090883 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -0.956575268823 -2.540627201246 -3.387026090883 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.956668459770 2.541271558453 -3.386483739483 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.956668459770 2.541271558453 -3.386483739483 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -4.156938265810 -0.000361331695 2.831219794588 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -4.156938265810 -0.000361331695 2.831219794588 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.590363173600 -0.000081936835 0.454337382454 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.590363173600 -0.000081936835 0.454337382454 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.431521790029 2.169259782480 -0.350738862487 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.431521790029 2.169259782480 -0.350738862487 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.431521790029 2.169259782480 -0.350738862487 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.431521790029 2.169259782480 -0.350738862487 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.431521282607 -2.169252841897 -0.351260426900 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.431521282607 -2.169252841897 -0.351260426900 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.431521282607 -2.169252841897 -0.351260426900 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.431521282607 -2.169252841897 -0.351260426900 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5348508143 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= 1.05D-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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668994 A.U. after 15 cycles NFock= 15 Conv=0.50D-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= 1.27D-01 1.28D-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= 1.81D-02 5.03D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-04 1.76D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.40D-07 5.89D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.89D-10 1.94D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.48D-13 6.84D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.24D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 392 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86450 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15188 1.18947 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52642 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27992 2.29193 2.30962 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52224 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00117 -0.00008 0.00019 0.00041 -0.00110 7 3PX 0.00046 0.00001 -0.00024 0.00002 0.00054 8 3PY -0.00019 0.00019 0.00025 -0.00017 -0.00035 9 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 10 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 14 4XZ 0.00002 0.00001 -0.00002 0.00000 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 17 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 18 2PX 0.00000 0.00000 0.00002 0.00007 -0.00005 19 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 20 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 21 3S 0.00081 -0.00085 0.00019 0.00040 0.00110 22 3PX -0.00033 0.00032 -0.00024 0.00002 -0.00054 23 3PY -0.00027 -0.00001 -0.00025 0.00018 -0.00035 24 3PZ 0.00024 -0.00016 0.00019 -0.00007 0.00056 25 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 26 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 27 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 28 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 29 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00001 30 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00006 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 32 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00081 0.00082 -0.00079 0.00149 -0.00368 37 3PX 0.00006 0.00012 0.00019 -0.00090 0.00076 38 3PY 0.00038 -0.00030 0.00067 -0.00037 0.00137 39 3PZ -0.00010 -0.00021 -0.00037 0.00000 0.00002 40 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 44 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 45 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 46 4 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 47 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 48 2PX 0.00003 -0.00001 0.00006 0.00013 -0.00015 49 2PY 0.00001 0.00000 0.00004 0.00004 0.00001 50 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 51 3S 0.00046 0.00018 0.00051 -0.00023 -0.00029 52 3PX 0.00000 -0.00012 -0.00002 -0.00054 0.00141 53 3PY -0.00014 0.00014 0.00001 -0.00019 0.00084 54 3PZ -0.00039 0.00024 -0.00041 -0.00027 0.00056 55 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 56 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 57 4ZZ -0.00001 -0.00003 0.00002 -0.00011 0.00016 58 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 59 4XZ -0.00002 0.00002 -0.00003 -0.00001 0.00003 60 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 61 5 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 62 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 63 2PX -0.00003 0.00001 0.00006 0.00013 0.00015 64 2PY 0.00001 -0.00001 -0.00004 -0.00004 0.00001 65 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 66 3S -0.00022 0.00044 0.00051 -0.00023 0.00029 67 3PX -0.00008 -0.00009 -0.00001 -0.00054 -0.00141 68 3PY -0.00020 -0.00001 -0.00001 0.00019 0.00084 69 3PZ 0.00045 -0.00008 -0.00041 -0.00027 -0.00057 70 4XX 0.00002 -0.00001 -0.00003 -0.00006 -0.00011 71 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 72 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 73 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 74 4XZ 0.00003 0.00000 -0.00003 -0.00001 -0.00003 75 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00003 76 6 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 77 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 78 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 79 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 80 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 81 3S 0.00115 0.00006 -0.00079 0.00147 0.00369 82 3PX 0.00003 0.00012 0.00019 -0.00090 -0.00076 83 3PY 0.00049 -0.00003 -0.00067 0.00036 0.00137 84 3PZ -0.00007 -0.00022 -0.00037 0.00000 -0.00002 85 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 86 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 87 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 88 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 89 4XZ -0.00002 0.00000 0.00003 0.00009 0.00012 90 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 91 7 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 92 2S -0.00009 0.00005 0.00012 -0.00020 -0.00028 93 8 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 94 2S 0.00010 -0.00003 0.00012 -0.00020 0.00028 95 9 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 96 2S -0.00008 0.00006 -0.00025 -0.00007 -0.00001 97 10 H 1S 0.00002 -0.00003 0.00001 0.00005 -0.00013 98 2S 0.00010 -0.00007 0.00012 0.00049 -0.00082 99 11 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 100 2S -0.00012 0.00001 0.00012 0.00049 0.00083 101 12 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 102 2S 0.00010 -0.00001 -0.00025 -0.00007 0.00001 103 13 H 1S 0.00010 0.00001 -0.00007 -0.00004 -0.00018 104 2S -0.00040 -0.00019 0.00010 -0.00027 -0.00023 105 14 H 1S -0.00007 0.00007 -0.00007 -0.00004 0.00018 106 2S 0.00017 -0.00041 0.00010 -0.00027 0.00023 107 15 C 1S 0.00001 0.00000 -0.00012 0.70005 0.70435 108 2S 0.00025 0.00018 -0.00038 0.03450 0.03570 109 2PX -0.00026 -0.00007 -0.00006 -0.00041 -0.00036 110 2PY -0.00013 -0.00008 -0.00014 -0.00024 0.00010 111 2PZ 0.00020 0.00005 0.00002 0.00060 0.00067 112 3S -0.00216 -0.00066 0.00089 -0.00710 -0.01901 113 3PX 0.00110 0.00006 -0.00066 -0.00005 0.00024 114 3PY 0.00056 0.00031 0.00057 0.00049 -0.00480 115 3PZ -0.00097 0.00004 0.00080 -0.00079 -0.00265 116 4XX 0.00012 0.00002 0.00007 -0.00637 -0.00613 117 4YY 0.00014 -0.00006 -0.00003 -0.00643 -0.00591 118 4ZZ 0.00006 -0.00001 -0.00003 -0.00633 -0.00606 119 4XY 0.00006 0.00005 -0.00004 0.00009 -0.00002 120 4XZ -0.00007 -0.00001 -0.00018 -0.00019 -0.00019 121 4YZ -0.00005 -0.00005 0.00000 0.00007 0.00001 122 16 C 1S -0.00001 0.00001 -0.00012 0.70401 -0.70039 123 2S -0.00007 0.00030 -0.00038 0.03470 -0.03551 124 2PX 0.00014 -0.00022 -0.00006 -0.00041 0.00036 125 2PY -0.00004 0.00015 0.00014 0.00024 0.00010 126 2PZ -0.00011 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0.00003 0.00008 -0.00875 0.00007 0.00000 147 4YY 0.00014 0.00036 -0.00875 0.00003 0.00000 148 4ZZ 0.00004 0.00009 -0.00878 0.00002 0.00000 149 4XY -0.00012 0.00005 0.00000 0.00000 -0.00002 150 4XZ -0.00003 -0.00009 -0.00006 -0.00025 0.00000 151 4YZ 0.00015 -0.00006 0.00000 0.00000 0.00003 152 18 H 1S 0.00008 0.00009 0.00006 -0.00026 -0.00012 153 2S -0.00001 0.00012 0.00039 0.00139 0.00070 154 19 H 1S 0.00001 0.00012 0.00006 -0.00026 0.00012 155 2S 0.00009 0.00008 0.00039 0.00140 -0.00070 156 20 H 1S 0.00004 0.00011 -0.00007 -0.00013 0.00000 157 2S 0.00006 0.00016 0.00276 -0.00005 0.00000 158 21 H 1S 0.00006 0.00017 -0.00018 -0.00007 0.00000 159 2S 0.00005 0.00012 0.00240 0.00015 0.00000 160 22 O 1S -0.40107 0.90807 -0.00007 -0.00003 0.00014 161 2S -0.01034 0.02357 0.00001 0.00009 0.00035 162 2PX -0.00011 0.00024 0.00009 -0.00008 0.00006 163 2PY 0.00038 -0.00080 0.00000 -0.00004 -0.00003 164 2PZ 0.00006 -0.00008 -0.00006 0.00006 -0.00002 165 3S -0.00551 0.01199 0.00114 0.00001 -0.00352 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6 C 1S 1.99262 77 2S 0.70383 78 2PX 0.61235 79 2PY 0.72536 80 2PZ 0.68244 81 3S 0.59618 82 3PX 0.32768 83 3PY 0.24310 84 3PZ 0.25796 85 4XX -0.01515 86 4YY 0.01157 87 4ZZ -0.00535 88 4XY 0.00395 89 4XZ 0.00662 90 4YZ 0.00631 91 7 H 1S 0.53307 92 2S 0.35110 93 8 H 1S 0.53307 94 2S 0.35110 95 9 H 1S 0.53359 96 2S 0.34361 97 10 H 1S 0.52953 98 2S 0.32409 99 11 H 1S 0.52953 100 2S 0.32410 101 12 H 1S 0.53359 102 2S 0.34361 103 13 H 1S 0.53199 104 2S 0.32146 105 14 H 1S 0.53199 106 2S 0.32148 107 15 C 1S 1.99219 108 2S 0.70394 109 2PX 0.59317 110 2PY 0.75708 111 2PZ 0.65431 112 3S 0.49498 113 3PX 0.25386 114 3PY 0.17399 115 3PZ 0.26763 116 4XX -0.00743 117 4YY 0.00526 118 4ZZ -0.00003 119 4XY 0.01112 120 4XZ 0.01091 121 4YZ 0.01425 122 16 C 1S 1.99219 123 2S 0.70394 124 2PX 0.59316 125 2PY 0.75710 126 2PZ 0.65429 127 3S 0.49499 128 3PX 0.25385 129 3PY 0.17400 130 3PZ 0.26763 131 4XX -0.00742 132 4YY 0.00527 133 4ZZ -0.00003 134 4XY 0.01112 135 4XZ 0.01091 136 4YZ 0.01425 137 17 C 1S 1.99193 138 2S 0.70992 139 2PX 0.73003 140 2PY 0.53059 141 2PZ 0.72491 142 3S 0.45533 143 3PX 0.24767 144 3PY 0.09849 145 3PZ 0.23699 146 4XX 0.01406 147 4YY 0.00335 148 4ZZ 0.01373 149 4XY 0.01768 150 4XZ 0.00681 151 4YZ 0.01937 152 18 H 1S 0.52970 153 2S 0.30213 154 19 H 1S 0.52971 155 2S 0.30213 156 20 H 1S 0.54161 157 2S 0.31784 158 21 H 1S 0.54013 159 2S 0.30933 160 22 O 1S 1.99234 161 2S 0.89932 162 2PX 0.93698 163 2PY 0.96355 164 2PZ 1.01236 165 3S 1.00625 166 3PX 0.52123 167 3PY 0.55959 168 3PZ 0.56879 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00484 172 4XY 0.00765 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93697 178 2PY 0.96358 179 2PZ 1.01233 180 3S 1.00625 181 3PX 0.52123 182 3PY 0.55961 183 3PZ 0.56877 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00765 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906195 0.509929 -0.043944 -0.031229 -0.023519 0.553435 2 C 0.509929 4.906268 0.553399 -0.023518 -0.031233 -0.043943 3 C -0.043944 0.553399 4.999291 0.374473 -0.033020 -0.022711 4 C -0.031229 -0.023518 0.374473 5.060580 0.333679 -0.033027 5 C -0.023519 -0.031233 -0.033020 0.333679 5.060601 0.374478 6 C 0.553435 -0.043943 -0.022711 -0.033027 0.374478 4.999247 7 H 0.367130 -0.051752 0.006077 -0.000156 0.005698 -0.052126 8 H -0.051750 0.367132 -0.052128 0.005698 -0.000156 0.006077 9 H 0.007379 -0.042416 0.361915 -0.051199 0.005215 0.000137 10 H 0.001689 -0.005866 -0.039439 0.375820 -0.034060 0.002383 11 H -0.005860 0.001687 0.002385 -0.034061 0.375817 -0.039429 12 H -0.042415 0.007379 0.000137 0.005215 -0.051200 0.361913 13 H 0.003492 0.001074 0.001387 -0.027675 0.352741 -0.033822 14 H 0.001073 0.003494 -0.033811 0.352752 -0.027677 0.001390 15 C -0.016884 -0.022840 -0.006325 -0.014423 -0.004115 0.109650 16 C -0.022830 -0.016904 0.109669 -0.004127 -0.014419 -0.006325 17 C -0.000126 -0.000126 0.000260 -0.000449 -0.000449 0.000260 18 H -0.004214 0.002107 0.001041 0.000286 0.000460 -0.018621 19 H 0.002106 -0.004215 -0.018631 0.000462 0.000286 0.001041 20 H -0.000062 -0.000062 0.000715 0.000521 0.000523 0.000715 21 H 0.000006 0.000006 -0.000074 0.000066 0.000065 -0.000074 22 O 0.000474 0.000580 -0.010800 -0.004492 0.000320 -0.000388 23 O 0.000580 0.000474 -0.000389 0.000321 -0.004502 -0.010793 7 8 9 10 11 12 1 C 0.367130 -0.051750 0.007379 0.001689 -0.005860 -0.042415 2 C -0.051752 0.367132 -0.042416 -0.005866 0.001687 0.007379 3 C 0.006077 -0.052128 0.361915 -0.039439 0.002385 0.000137 4 C -0.000156 0.005698 -0.051199 0.375820 -0.034061 0.005215 5 C 0.005698 -0.000156 0.005215 -0.034060 0.375817 -0.051200 6 C -0.052126 0.006077 0.000137 0.002383 -0.039429 0.361913 7 H 0.624218 -0.007408 -0.000145 -0.000001 -0.000050 -0.007995 8 H -0.007408 0.624218 -0.007994 -0.000050 -0.000001 -0.000145 9 H -0.000145 -0.007994 0.613631 -0.000655 -0.000112 -0.000004 10 H -0.000001 -0.000050 -0.000655 0.602093 -0.012447 -0.000112 11 H -0.000050 -0.000001 -0.000112 -0.012447 0.602097 -0.000657 12 H -0.007995 -0.000145 -0.000004 -0.000112 -0.000657 0.613633 13 H -0.000199 0.000017 -0.000156 0.004406 -0.042571 -0.000664 14 H 0.000017 -0.000199 -0.000667 -0.042566 0.004404 -0.000156 15 C 0.000631 -0.000074 0.001100 0.000341 0.002064 -0.008899 16 C -0.000074 0.000631 -0.008905 0.002065 0.000341 0.001099 17 C 0.000000 0.000000 -0.000038 -0.000014 -0.000014 -0.000038 18 H 0.000297 0.000020 -0.000034 0.000003 -0.000059 -0.000379 19 H 0.000020 0.000298 -0.000381 -0.000059 0.000003 -0.000034 20 H 0.000000 0.000000 0.000009 0.000088 0.000088 0.000009 21 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000000 22 O 0.000001 -0.000014 0.000524 0.000029 -0.000028 -0.000011 23 O -0.000014 0.000001 -0.000011 -0.000028 0.000029 0.000523 13 14 15 16 17 18 1 C 0.003492 0.001073 -0.016884 -0.022830 -0.000126 -0.004214 2 C 0.001074 0.003494 -0.022840 -0.016904 -0.000126 0.002107 3 C 0.001387 -0.033811 -0.006325 0.109669 0.000260 0.001041 4 C -0.027675 0.352752 -0.014423 -0.004127 -0.000449 0.000286 5 C 0.352741 -0.027677 -0.004115 -0.014419 -0.000449 0.000460 6 C -0.033822 0.001390 0.109650 -0.006325 0.000260 -0.018621 7 H -0.000199 0.000017 0.000631 -0.000074 0.000000 0.000297 8 H 0.000017 -0.000199 -0.000074 0.000631 0.000000 0.000020 9 H -0.000156 -0.000667 0.001100 -0.008905 -0.000038 -0.000034 10 H 0.004406 -0.042566 0.000341 0.002065 -0.000014 0.000003 11 H -0.042571 0.004404 0.002064 0.000341 -0.000014 -0.000059 12 H -0.000664 -0.000156 -0.008899 0.001099 -0.000038 -0.000379 13 H 0.605955 -0.012413 -0.010515 0.000553 -0.000292 0.000523 14 H -0.012413 0.605942 0.000554 -0.010500 -0.000291 -0.000050 15 C -0.010515 0.000554 4.923717 0.490220 -0.058174 0.381031 16 C 0.000553 -0.010500 0.490220 4.923714 -0.058176 -0.042178 17 C -0.000292 -0.000291 -0.058174 -0.058176 4.669074 0.005649 18 H 0.000523 -0.000050 0.381031 -0.042178 0.005649 0.540690 19 H -0.000050 0.000522 -0.042178 0.381034 0.005649 -0.000192 20 H -0.001806 -0.001802 0.004888 0.004888 0.360618 -0.000394 21 H 0.000259 0.000259 0.003983 0.003982 0.366229 0.000081 22 O 0.000124 0.013071 -0.039176 0.230647 0.255655 0.002500 23 O 0.013086 0.000123 0.230651 -0.039178 0.255652 -0.036732 19 20 21 22 23 1 C 0.002106 -0.000062 0.000006 0.000474 0.000580 2 C -0.004215 -0.000062 0.000006 0.000580 0.000474 3 C -0.018631 0.000715 -0.000074 -0.010800 -0.000389 4 C 0.000462 0.000521 0.000066 -0.004492 0.000321 5 C 0.000286 0.000523 0.000065 0.000320 -0.004502 6 C 0.001041 0.000715 -0.000074 -0.000388 -0.010793 7 H 0.000020 0.000000 0.000000 0.000001 -0.000014 8 H 0.000298 0.000000 0.000000 -0.000014 0.000001 9 H -0.000381 0.000009 0.000000 0.000524 -0.000011 10 H -0.000059 0.000088 -0.000002 0.000029 -0.000028 11 H 0.000003 0.000088 -0.000002 -0.000028 0.000029 12 H -0.000034 0.000009 0.000000 -0.000011 0.000523 13 H -0.000050 -0.001806 0.000259 0.000124 0.013086 14 H 0.000522 -0.001802 0.000259 0.013071 0.000123 15 C -0.042178 0.004888 0.003983 -0.039176 0.230651 16 C 0.381034 0.004888 0.003982 0.230647 -0.039178 17 C 0.005649 0.360618 0.366229 0.255655 0.255652 18 H -0.000192 -0.000394 0.000081 0.002500 -0.036732 19 H 0.540700 -0.000394 0.000081 -0.036732 0.002500 20 H -0.000394 0.665554 -0.072751 -0.050949 -0.050948 21 H 0.000081 -0.072751 0.618284 -0.035469 -0.035468 22 O -0.036732 -0.050949 -0.035469 8.190573 -0.042486 23 O 0.002500 -0.050948 -0.035468 -0.042486 8.190559 Mulliken charges: 1 1 C -0.110655 2 C -0.110652 3 C -0.149479 4 C -0.285516 5 C -0.285535 6 C -0.149465 7 H 0.115828 8 H 0.115826 9 H 0.122809 10 H 0.146382 11 H 0.146374 12 H 0.122801 13 H 0.146546 14 H 0.146531 15 C 0.074774 16 C 0.074772 17 C 0.199141 18 H 0.168163 19 H 0.168165 20 H 0.140551 21 H 0.150539 22 O -0.473953 23 O -0.473951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C 0.005174 3 C -0.026670 4 C 0.007398 5 C 0.007385 6 C -0.026663 15 C 0.242937 16 C 0.242937 17 C 0.490232 22 O -0.473953 23 O -0.473951 APT charges: 1 1 C -0.405427 2 C -0.405439 3 C -0.691005 4 C -0.855580 5 C -0.855510 6 C -0.691043 7 H 0.579688 8 H 0.579664 9 H 0.476030 10 H 0.553096 11 H 0.553109 12 H 0.476070 13 H 0.329253 14 H 0.329328 15 C -0.405220 16 C -0.405194 17 C -0.600465 18 H 0.522919 19 H 0.522914 20 H 0.335224 21 H 0.656913 22 O -0.299668 23 O -0.299657 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.174261 2 C 0.174225 3 C -0.214975 4 C 0.026843 5 C 0.026852 6 C -0.214973 15 C 0.117699 16 C 0.117721 17 C 0.391673 22 O -0.299668 23 O -0.299657 Electronic spatial extent (au): = 1462.8649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= 0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2574 ZZ= -61.0980 XY= -0.0001 XZ= -2.5926 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= -0.0001 XZ= -2.5926 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3305 YYY= 0.0015 ZZZ= -4.5903 XYY= 4.5858 XXY= -0.0014 XXZ= 2.3238 XZZ= -4.2927 YZZ= -0.0003 YYZ= -4.6297 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3287 YYYY= -454.0203 ZZZZ= -400.8117 XXXY= 0.0008 XXXZ= -25.2479 YYYX= -0.0024 YYYZ= -0.0013 ZZZX= 1.4232 ZZZY= 0.0022 XXYY= -270.3030 XXZZ= -230.4579 YYZZ= -137.0173 XXYZ= -0.0021 YYXZ= -2.4754 ZZXY= -0.0008 N-N= 6.505348508143D+02 E-N=-2.466038197643D+03 KE= 4.958567296484D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026219 2 O -19.176831 29.026284 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186436 15.890008 7 O -10.186415 15.884506 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107169 2.296506 13 O -1.013195 2.785727 14 O -0.829085 1.400527 15 O -0.765909 1.721681 16 O -0.733696 1.473756 17 O -0.728678 1.513930 18 O -0.643758 1.895236 19 O -0.614529 1.756528 20 O -0.603989 1.457210 21 O -0.584677 1.408521 22 O -0.532374 1.336074 23 O -0.511541 1.178820 24 O -0.494177 0.996034 25 O -0.470196 1.352490 26 O -0.446710 1.573919 27 O -0.443553 1.143053 28 O -0.441043 1.573739 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719099 32 O -0.384147 1.292320 33 O -0.373292 1.575208 34 O -0.355257 2.366467 35 O -0.348820 1.413682 36 O -0.328580 1.796963 37 O -0.319425 1.470155 38 O -0.317080 1.391308 39 O -0.286259 1.368460 40 O -0.198006 1.279522 41 O -0.185597 1.798738 42 V -0.006986 1.479530 43 V 0.010188 1.673713 44 V 0.083787 0.940086 45 V 0.112325 0.984520 46 V 0.119133 1.770408 47 V 0.122465 1.842621 48 V 0.123156 0.999987 49 V 0.135170 1.073433 50 V 0.144243 1.535425 51 V 0.145258 1.041202 52 V 0.163942 1.653372 53 V 0.171442 1.388391 54 V 0.177647 1.367804 55 V 0.192701 1.270979 56 V 0.197771 2.353388 57 V 0.203001 1.219664 58 V 0.228889 1.314337 59 V 0.236117 1.143584 60 V 0.242722 1.412690 61 V 0.249115 1.439827 62 V 0.304389 1.683472 63 V 0.313625 1.479593 64 V 0.326617 1.752325 65 V 0.370133 2.525620 66 V 0.432158 1.929584 67 V 0.473981 1.814292 68 V 0.477971 1.842660 69 V 0.491401 1.616047 70 V 0.508307 2.036394 71 V 0.523167 2.095514 72 V 0.546532 2.522540 73 V 0.547871 1.755753 74 V 0.548668 2.108088 75 V 0.568907 2.371585 76 V 0.579344 2.171925 77 V 0.607435 2.323818 78 V 0.613354 1.950984 79 V 0.618225 1.942440 80 V 0.636305 2.358908 81 V 0.663090 2.521668 82 V 0.678634 2.532047 83 V 0.712830 2.399503 84 V 0.722927 2.418485 85 V 0.740942 2.512550 86 V 0.751900 2.579564 87 V 0.775363 2.174662 88 V 0.795746 2.393703 89 V 0.798773 2.614824 90 V 0.810711 2.532980 91 V 0.828473 2.500813 92 V 0.842111 2.285812 93 V 0.854432 2.766061 94 V 0.864505 2.706409 95 V 0.880606 2.597066 96 V 0.884448 2.489286 97 V 0.885197 2.710953 98 V 0.887089 2.868300 99 V 0.898056 2.577239 100 V 0.913856 2.700549 101 V 0.937165 2.656037 102 V 0.940303 2.589414 103 V 0.951236 2.714940 104 V 1.007937 2.256275 105 V 1.014390 2.336381 106 V 1.022947 2.836205 107 V 1.027251 2.464856 108 V 1.092089 3.076118 109 V 1.099206 2.654193 110 V 1.114140 2.823577 111 V 1.149207 2.616016 112 V 1.151875 2.999892 113 V 1.189465 2.470872 114 V 1.204054 2.548155 115 V 1.251267 2.394756 116 V 1.264387 2.522645 117 V 1.367264 2.620157 118 V 1.370462 2.851780 119 V 1.398335 2.557562 120 V 1.427037 2.655096 121 V 1.432164 2.569742 122 V 1.438602 2.643872 123 V 1.475739 2.604535 124 V 1.492041 2.727377 125 V 1.526425 2.731801 126 V 1.585296 2.729111 127 V 1.639988 2.848131 128 V 1.661095 2.867851 129 V 1.720443 2.847289 130 V 1.723417 2.956500 131 V 1.758450 2.890035 132 V 1.770892 3.084050 133 V 1.794189 3.089685 134 V 1.860007 3.080341 135 V 1.877783 3.223056 136 V 1.885341 3.369060 137 V 1.908422 3.243954 138 V 1.935621 3.247706 139 V 1.958247 3.419443 140 V 1.976522 3.549613 141 V 1.978379 3.699680 142 V 1.981013 3.551367 143 V 2.000535 3.502405 144 V 2.019365 3.666499 145 V 2.041609 3.521286 146 V 2.088900 3.490912 147 V 2.120238 3.689761 148 V 2.140827 3.517965 149 V 2.160186 3.640525 150 V 2.230130 3.506001 151 V 2.254877 3.549653 152 V 2.262027 3.557637 153 V 2.279916 3.600192 154 V 2.291930 3.680236 155 V 2.309615 3.817483 156 V 2.318551 3.601923 157 V 2.371170 3.779160 158 V 2.401507 3.844963 159 V 2.434357 3.875076 160 V 2.448086 3.771391 161 V 2.451442 3.854196 162 V 2.484078 3.927506 163 V 2.522244 3.909219 164 V 2.545379 4.007378 165 V 2.598900 4.362533 166 V 2.627404 4.427863 167 V 2.645181 4.262202 168 V 2.675687 4.223227 169 V 2.692959 4.304450 170 V 2.694419 4.369061 171 V 2.736159 4.291615 172 V 2.765912 4.303019 173 V 2.803899 4.577677 174 V 2.866863 4.485886 175 V 2.879952 4.651925 176 V 2.944564 4.768117 177 V 3.105760 4.916548 178 V 3.131189 4.838726 179 V 4.006219 10.862456 180 V 4.105776 10.794554 181 V 4.127667 10.147715 182 V 4.252022 10.394594 183 V 4.268090 10.250248 184 V 4.362069 10.479368 185 V 4.370179 10.258846 186 V 4.448584 10.340604 187 V 4.489350 10.367748 188 V 4.649656 10.705345 189 V 4.874521 11.552625 Total kinetic energy from orbitals= 4.958567296484D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 204.011 0.004 180.117 -8.211 0.002 127.240 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 -0.000003764 -0.000001256 0.000005376 2 6 0.000004456 -0.000001149 -0.000002223 3 6 -0.000005288 0.000000628 0.000001096 4 6 0.000001094 -0.000000053 0.000004450 5 6 0.000000102 -0.000001371 -0.000001530 6 6 0.000002773 0.000004005 -0.000001796 7 1 -0.000000976 0.000000090 -0.000000734 8 1 -0.000000610 -0.000000340 -0.000000227 9 1 0.000001611 0.000000173 -0.000001370 10 1 -0.000001479 0.000000236 0.000001278 11 1 0.000001340 -0.000000587 -0.000000218 12 1 -0.000001503 0.000000626 -0.000001682 13 1 -0.000000489 -0.000001058 0.000002972 14 1 0.000000448 0.000001183 -0.000002431 15 6 -0.000002782 -0.000002333 -0.000002127 16 6 0.000009330 0.000004003 0.000000484 17 6 -0.000002468 -0.000001671 -0.000000651 18 1 0.000001409 0.000000957 0.000001395 19 1 0.000000363 0.000000597 -0.000000882 20 1 -0.000000404 -0.000000531 -0.000001972 21 1 0.000000616 -0.000000672 -0.000000155 22 8 -0.000002601 0.000001168 -0.000001584 23 8 -0.000001176 -0.000002643 0.000002531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009330 RMS 0.000002269 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004678 RMS 0.000000924 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 --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32287 Eigenvalues --- 0.32448 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R16 D79 D77 D86 1 0.56541 0.56534 -0.16959 0.16958 0.14496 D83 D73 D75 R19 D11 1 -0.14494 -0.11839 0.11836 -0.11436 -0.11055 RFO step: Lambda0=1.305198727D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009680 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37566 0.00000 0.00000 0.00023 0.00023 4.37589 R9 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R10 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R11 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R12 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.07028 0.00000 0.00000 0.00001 0.00001 2.07029 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37609 0.00000 0.00000 -0.00019 -0.00019 4.37591 R17 4.44073 0.00000 0.00000 0.00043 0.00043 4.44116 R18 4.44121 0.00000 0.00000 -0.00006 -0.00006 4.44116 R19 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R20 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R21 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R22 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R23 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R24 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R25 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R26 2.69178 0.00000 0.00000 0.00001 0.00001 2.69179 R27 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 A1 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A4 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A5 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A6 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A7 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A8 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A9 1.72739 0.00000 0.00000 -0.00006 -0.00006 1.72734 A10 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A11 1.63586 0.00000 0.00000 -0.00007 -0.00007 1.63579 A12 1.73920 0.00000 0.00000 0.00004 0.00004 1.73924 A13 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A14 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A15 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A16 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A17 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A18 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A19 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A20 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A21 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A22 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A23 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A24 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A25 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A26 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A27 1.72733 0.00000 0.00000 0.00000 0.00000 1.72733 A28 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A29 1.63566 0.00000 0.00000 0.00013 0.00013 1.63578 A30 1.73933 0.00000 0.00000 -0.00009 -0.00009 1.73924 A31 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A32 2.15557 0.00000 0.00000 0.00011 0.00011 2.15568 A33 1.86427 0.00000 0.00000 0.00002 0.00002 1.86429 A34 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A35 1.86557 0.00000 0.00000 0.00001 0.00001 1.86557 A36 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A37 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A38 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A39 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A40 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A41 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A42 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A43 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A44 1.99451 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A46 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A47 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A51 1.05557 0.00000 0.00000 -0.00004 -0.00004 1.05553 A52 1.82387 0.00000 0.00000 0.00012 0.00012 1.82398 A53 1.82403 0.00000 0.00000 -0.00005 -0.00005 1.82398 A54 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A55 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90002 D3 2.90010 0.00000 0.00000 -0.00008 -0.00008 2.90002 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 -0.60087 0.00000 0.00000 -0.00005 -0.00005 -0.60092 D6 2.99630 0.00000 0.00000 -0.00001 -0.00001 2.99629 D7 1.13874 0.00000 0.00000 0.00009 0.00009 1.13883 D8 2.78349 0.00000 0.00000 0.00001 0.00001 2.78350 D9 0.09748 0.00000 0.00000 0.00005 0.00005 0.09753 D10 -1.76008 0.00000 0.00000 0.00015 0.00015 -1.75993 D11 0.60099 0.00000 0.00000 -0.00006 -0.00006 0.60093 D12 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D13 -1.13888 0.00000 0.00000 0.00005 0.00005 -1.13883 D14 -2.78340 0.00000 0.00000 -0.00010 -0.00010 -2.78350 D15 -0.09755 0.00000 0.00000 0.00001 0.00001 -0.09754 D16 1.75991 0.00000 0.00000 0.00001 0.00001 1.75993 D17 -0.56943 0.00000 0.00000 0.00022 0.00022 -0.56921 D18 1.53572 0.00000 0.00000 0.00025 0.00025 1.53597 D19 -2.75028 0.00000 0.00000 0.00024 0.00024 -2.75004 D20 3.01188 0.00000 0.00000 0.00013 0.00013 3.01200 D21 -1.16615 0.00000 0.00000 0.00015 0.00015 -1.16600 D22 0.83103 0.00000 0.00000 0.00015 0.00015 0.83118 D23 1.22207 0.00000 0.00000 0.00012 0.00012 1.22219 D24 -2.95596 0.00000 0.00000 0.00015 0.00015 -2.95582 D25 -0.95878 0.00000 0.00000 0.00014 0.00014 -0.95864 D26 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D27 -1.25619 0.00000 0.00000 -0.00002 -0.00002 -1.25621 D28 3.02082 0.00000 0.00000 -0.00001 -0.00001 3.02080 D29 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D30 2.90775 0.00000 0.00000 -0.00004 -0.00004 2.90771 D31 0.90158 0.00000 0.00000 -0.00003 -0.00003 0.90154 D32 3.11381 0.00000 0.00000 -0.00005 -0.00005 3.11376 D33 0.87107 0.00000 0.00000 -0.00005 -0.00005 0.87103 D34 -1.13510 0.00000 0.00000 -0.00004 -0.00004 -1.13514 D35 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D36 2.08952 0.00000 0.00000 -0.00033 -0.00033 2.08919 D37 -2.15966 0.00000 0.00000 -0.00033 -0.00033 -2.15999 D38 -2.08885 0.00000 0.00000 -0.00032 -0.00032 -2.08918 D39 0.00038 0.00000 0.00000 -0.00037 -0.00037 0.00000 D40 2.03439 0.00000 0.00000 -0.00038 -0.00038 2.03402 D41 2.16032 0.00000 0.00000 -0.00033 -0.00033 2.16000 D42 -2.03363 0.00000 0.00000 -0.00038 -0.00038 -2.03401 D43 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D44 1.77110 0.00000 0.00000 0.00013 0.00013 1.77124 D45 -0.42049 0.00000 0.00000 0.00017 0.00017 -0.42032 D46 -2.49240 0.00000 0.00000 0.00016 0.00016 -2.49224 D47 0.56899 0.00000 0.00000 0.00022 0.00022 0.56920 D48 -3.01218 0.00000 0.00000 0.00017 0.00017 -3.01200 D49 -1.22233 0.00000 0.00000 0.00014 0.00014 -1.22219 D50 -1.53622 0.00000 0.00000 0.00024 0.00024 -1.53598 D51 1.16580 0.00000 0.00000 0.00020 0.00020 1.16600 D52 2.95565 0.00000 0.00000 0.00017 0.00017 2.95581 D53 2.74979 0.00000 0.00000 0.00024 0.00024 2.75003 D54 -0.83138 0.00000 0.00000 0.00020 0.00020 -0.83118 D55 0.95847 0.00000 0.00000 0.00017 0.00017 0.95864 D56 0.41999 0.00000 0.00000 0.00032 0.00032 0.42031 D57 -1.77153 0.00000 0.00000 0.00029 0.00029 -1.77124 D58 2.49192 0.00000 0.00000 0.00031 0.00031 2.49223 D59 -0.98647 0.00000 0.00000 -0.00005 -0.00005 -0.98652 D60 1.25628 0.00000 0.00000 -0.00006 -0.00006 1.25622 D61 -3.02073 0.00000 0.00000 -0.00008 -0.00008 -3.02080 D62 1.13279 0.00000 0.00000 -0.00005 -0.00005 1.13274 D63 -2.90764 0.00000 0.00000 -0.00007 -0.00007 -2.90771 D64 -0.90146 0.00000 0.00000 -0.00008 -0.00008 -0.90154 D65 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D66 -0.87098 0.00000 0.00000 -0.00004 -0.00004 -0.87102 D67 1.13520 0.00000 0.00000 -0.00005 -0.00005 1.13514 D68 -0.45425 0.00000 0.00000 -0.00018 -0.00018 -0.45443 D69 1.26807 0.00000 0.00000 -0.00030 -0.00030 1.26777 D70 0.45446 0.00000 0.00000 -0.00003 -0.00003 0.45443 D71 -1.26759 0.00000 0.00000 -0.00018 -0.00018 -1.26777 D72 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D73 1.76585 0.00000 0.00000 -0.00006 -0.00006 1.76579 D74 -2.00973 0.00000 0.00000 -0.00003 -0.00003 -2.00976 D75 -1.76582 0.00000 0.00000 0.00004 0.00004 -1.76578 D76 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D77 2.50766 0.00000 0.00000 -0.00002 -0.00002 2.50765 D78 2.00971 0.00000 0.00000 0.00004 0.00004 2.00976 D79 -2.50761 0.00000 0.00000 -0.00004 -0.00004 -2.50764 D80 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D81 1.90998 0.00000 0.00000 0.00002 0.00002 1.91001 D82 -0.09891 0.00000 0.00000 -0.00001 -0.00001 -0.09892 D83 -2.69580 0.00000 0.00000 0.00000 0.00000 -2.69580 D84 -1.91003 0.00000 0.00000 0.00003 0.00003 -1.91001 D85 0.09890 0.00000 0.00000 0.00002 0.00002 0.09893 D86 2.69574 0.00000 0.00000 0.00006 0.00006 2.69579 D87 2.59450 0.00000 0.00000 0.00002 0.00002 2.59452 D88 -2.59451 0.00000 0.00000 -0.00001 -0.00001 -2.59452 D89 -1.57648 0.00000 0.00000 0.00002 0.00002 -1.57646 D90 -0.48230 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D91 0.48230 0.00000 0.00000 0.00002 0.00002 0.48232 D92 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D93 1.92724 0.00000 0.00000 -0.00004 -0.00004 1.92720 D94 -2.24088 0.00000 0.00000 -0.00004 -0.00004 -2.24092 D95 -0.15836 0.00000 0.00000 -0.00003 -0.00003 -0.15839 D96 -1.92723 0.00000 0.00000 0.00003 0.00003 -1.92720 D97 2.24089 0.00000 0.00000 0.00003 0.00003 2.24092 D98 0.15836 0.00000 0.00000 0.00003 0.00003 0.15839 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000521 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-2.721983D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3155 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0955 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,15) 2.3157 -DE/DX = 0.0 ! ! R17 R(13,20) 2.3499 -DE/DX = 0.0 ! ! R18 R(14,20) 2.3502 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3892 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0773 -DE/DX = 0.0 ! ! R21 R(15,23) 1.3929 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0987 -DE/DX = 0.0 ! ! R25 R(17,21) 1.098 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4244 -DE/DX = 0.0 ! ! R27 R(17,23) 1.4244 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4544 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7792 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2856 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4535 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7791 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2863 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2484 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2229 -DE/DX = 0.0 ! ! A9 A(2,3,16) 98.9724 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5325 -DE/DX = 0.0 ! ! A11 A(4,3,16) 93.7278 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.6489 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7312 -DE/DX = 0.0 ! ! A14 A(3,4,10) 107.6832 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.4942 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.2788 -DE/DX = 0.0 ! ! A17 A(5,4,14) 111.6644 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.6695 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7299 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.2795 -DE/DX = 0.0 ! ! A21 A(4,5,13) 111.6655 -DE/DX = 0.0 ! ! A22 A(6,5,11) 107.6878 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.4899 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6689 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2529 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2216 -DE/DX = 0.0 ! ! A27 A(1,6,15) 98.9687 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5329 -DE/DX = 0.0 ! ! A29 A(5,6,15) 93.7162 -DE/DX = 0.0 ! ! A30 A(12,6,15) 99.6561 -DE/DX = 0.0 ! ! A31 A(5,13,20) 123.5194 -DE/DX = 0.0 ! ! A32 A(4,14,20) 123.5048 -DE/DX = 0.0 ! ! A33 A(6,15,16) 106.815 -DE/DX = 0.0 ! ! A34 A(6,15,18) 88.4735 -DE/DX = 0.0 ! ! A35 A(6,15,23) 106.889 -DE/DX = 0.0 ! ! A36 A(16,15,18) 127.1133 -DE/DX = 0.0 ! ! A37 A(16,15,23) 108.9919 -DE/DX = 0.0 ! ! A38 A(18,15,23) 114.2779 -DE/DX = 0.0 ! ! A39 A(3,16,15) 106.8177 -DE/DX = 0.0 ! ! A40 A(3,16,19) 88.4756 -DE/DX = 0.0 ! ! A41 A(3,16,22) 106.886 -DE/DX = 0.0 ! ! A42 A(15,16,19) 127.1112 -DE/DX = 0.0 ! ! A43 A(15,16,22) 108.9931 -DE/DX = 0.0 ! ! A44 A(19,16,22) 114.2773 -DE/DX = 0.0 ! ! A45 A(20,17,21) 110.0605 -DE/DX = 0.0 ! ! A46 A(20,17,22) 109.8869 -DE/DX = 0.0 ! ! A47 A(20,17,23) 109.887 -DE/DX = 0.0 ! ! A48 A(21,17,22) 109.7873 -DE/DX = 0.0 ! ! A49 A(21,17,23) 109.7872 -DE/DX = 0.0 ! ! A50 A(22,17,23) 107.3904 -DE/DX = 0.0 ! ! A51 A(13,20,14) 60.4797 -DE/DX = 0.0 ! ! A52 A(13,20,17) 104.4998 -DE/DX = 0.0 ! ! A53 A(14,20,17) 104.5092 -DE/DX = 0.0 ! ! A54 A(16,22,17) 106.882 -DE/DX = 0.0 ! ! A55 A(15,23,17) 106.8824 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0011 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -166.1602 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 166.1636 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0023 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -34.4275 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.6756 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 65.2448 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 159.4824 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.5855 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) -100.8453 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 34.4339 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.6781 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -65.2533 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -159.4773 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.5893 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 100.8355 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -32.6262 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 87.9904 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -157.5794 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.5677 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.8157 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 47.6145 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 70.0192 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -169.3642 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) -54.934 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) 56.5245 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -71.9745 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) 173.0801 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) -64.8989 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 166.602 -DE/DX = 0.0 ! ! D31 D(4,3,16,22) 51.6567 -DE/DX = 0.0 ! ! D32 D(9,3,16,15) 178.4079 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) 49.9089 -DE/DX = 0.0 ! ! D34 D(9,3,16,22) -65.0364 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0162 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 119.7204 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -123.7392 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -119.6825 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0217 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.5621 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 123.7774 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -116.5184 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.022 -DE/DX = 0.0 ! ! D44 D(3,4,14,20) 101.4767 -DE/DX = 0.0 ! ! D45 D(5,4,14,20) -24.0922 -DE/DX = 0.0 ! ! D46 D(10,4,14,20) -142.8038 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 32.6007 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -172.5851 -DE/DX = 0.0 ! ! D49 D(4,5,6,15) -70.0342 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -88.0191 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 66.7952 -DE/DX = 0.0 ! ! D52 D(11,5,6,15) 169.346 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 157.5512 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -47.6345 -DE/DX = 0.0 ! ! D55 D(13,5,6,15) 54.9163 -DE/DX = 0.0 ! ! D56 D(4,5,13,20) 24.0638 -DE/DX = 0.0 ! ! D57 D(6,5,13,20) -101.5011 -DE/DX = 0.0 ! ! D58 D(11,5,13,20) 142.7764 -DE/DX = 0.0 ! ! D59 D(1,6,15,16) -56.5204 -DE/DX = 0.0 ! ! D60 D(1,6,15,18) 71.9796 -DE/DX = 0.0 ! ! D61 D(1,6,15,23) -173.0749 -DE/DX = 0.0 ! ! D62 D(5,6,15,16) 64.9043 -DE/DX = 0.0 ! ! D63 D(5,6,15,18) -166.5956 -DE/DX = 0.0 ! ! D64 D(5,6,15,23) -51.6501 -DE/DX = 0.0 ! ! D65 D(12,6,15,16) -178.4036 -DE/DX = 0.0 ! ! D66 D(12,6,15,18) -49.9036 -DE/DX = 0.0 ! ! D67 D(12,6,15,23) 65.042 -DE/DX = 0.0 ! ! D68 D(5,13,20,14) -26.0265 -DE/DX = 0.0 ! ! D69 D(5,13,20,17) 72.6552 -DE/DX = 0.0 ! ! D70 D(4,14,20,13) 26.0385 -DE/DX = 0.0 ! ! D71 D(4,14,20,17) -72.6274 -DE/DX = 0.0 ! ! D72 D(6,15,16,3) -0.0012 -DE/DX = 0.0 ! ! D73 D(6,15,16,19) 101.1756 -DE/DX = 0.0 ! ! D74 D(6,15,16,22) -115.1488 -DE/DX = 0.0 ! ! D75 D(18,15,16,3) -101.1739 -DE/DX = 0.0 ! ! D76 D(18,15,16,19) 0.0029 -DE/DX = 0.0 ! ! D77 D(18,15,16,22) 143.6785 -DE/DX = 0.0 ! ! D78 D(23,15,16,3) 115.148 -DE/DX = 0.0 ! ! D79 D(23,15,16,19) -143.6752 -DE/DX = 0.0 ! ! D80 D(23,15,16,22) 0.0004 -DE/DX = 0.0 ! ! D81 D(6,15,23,17) 109.4341 -DE/DX = 0.0 ! ! D82 D(16,15,23,17) -5.6673 -DE/DX = 0.0 ! ! D83 D(18,15,23,17) -154.4578 -DE/DX = 0.0 ! ! D84 D(3,16,22,17) -109.4367 -DE/DX = 0.0 ! ! D85 D(15,16,22,17) 5.6667 -DE/DX = 0.0 ! ! D86 D(19,16,22,17) 154.4543 -DE/DX = 0.0 ! ! D87 D(21,17,20,13) 148.6541 -DE/DX = 0.0 ! ! D88 D(21,17,20,14) -148.6544 -DE/DX = 0.0 ! ! D89 D(22,17,20,13) -90.3254 -DE/DX = 0.0 ! ! D90 D(22,17,20,14) -27.634 -DE/DX = 0.0 ! ! D91 D(23,17,20,13) 27.6339 -DE/DX = 0.0 ! ! D92 D(23,17,20,14) 90.3254 -DE/DX = 0.0 ! ! D93 D(20,17,22,16) 110.4226 -DE/DX = 0.0 ! ! D94 D(21,17,22,16) -128.3929 -DE/DX = 0.0 ! ! D95 D(23,17,22,16) -9.0733 -DE/DX = 0.0 ! ! D96 D(20,17,23,15) -110.4222 -DE/DX = 0.0 ! ! D97 D(21,17,23,15) 128.3933 -DE/DX = 0.0 ! ! D98 D(22,17,23,15) 9.0736 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109710 -0.703719 -0.726716 2 6 0 2.109572 0.704036 -0.726599 3 6 0 1.193898 1.364519 0.078364 4 6 0 0.792323 0.778910 1.416794 5 6 0 0.792251 -0.779267 1.416593 6 6 0 1.194154 -1.364537 0.078116 7 1 0 2.649459 -1.244115 -1.501982 8 1 0 2.649185 1.244665 -1.501798 9 1 0 1.088402 2.444689 -0.012060 10 1 0 1.507687 1.141595 2.167972 11 1 0 1.507293 -1.142223 2.167944 12 1 0 1.088871 -2.444709 -0.012547 13 1 0 -0.181221 -1.183722 1.714900 14 1 0 -0.181007 1.183359 1.715583 15 6 0 -0.758501 -0.694523 -0.971080 16 6 0 -0.758508 0.694698 -0.970914 17 6 0 -2.404044 -0.000064 0.418707 18 1 0 -0.506198 -1.344442 -1.792337 19 1 0 -0.506247 1.344783 -1.792050 20 1 0 -2.199757 -0.000191 1.498217 21 1 0 -3.487470 -0.000043 0.240425 22 8 0 -1.815883 1.147923 -0.185603 23 8 0 -1.815883 -1.147919 -0.185879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400932 1.386601 0.000000 4 C 2.920331 2.516920 1.515122 0.000000 5 C 2.516978 2.920410 2.558905 1.558177 0.000000 6 C 1.386607 2.400948 2.729056 2.558885 1.515120 7 H 1.088299 2.165176 3.379515 4.007597 3.490471 8 H 2.165176 1.088299 2.151543 3.490422 4.007681 9 H 3.386189 2.140847 1.089070 2.214522 3.538735 10 H 3.485231 2.988689 2.124764 1.098888 2.183147 11 H 2.989021 3.485655 3.278463 2.183154 1.098886 12 H 2.140840 3.386192 3.811760 3.538739 2.214525 13 H 3.382345 3.843472 3.326069 2.211013 1.095545 14 H 3.843601 3.382419 2.145616 1.095548 2.211001 15 C 2.878616 3.200247 3.025368 3.205932 2.848332 16 C 3.200293 2.878482 2.315499 2.848389 3.205872 17 C 4.709681 4.709587 3.863044 3.437985 3.437912 18 H 2.896385 3.489171 3.705175 4.061195 3.507510 19 H 3.489202 2.896248 2.527713 3.507588 4.061167 20 H 4.900692 4.900618 3.923686 3.092923 3.092852 21 H 5.723543 5.723438 4.878883 4.506356 4.506282 22 O 4.373976 3.987344 3.029088 3.083275 3.617106 23 O 3.987493 4.373936 3.929498 3.617177 3.083210 6 7 8 9 10 6 C 0.000000 7 H 2.151540 0.000000 8 H 3.379523 2.488780 0.000000 9 H 3.811760 4.273645 2.468891 0.000000 10 H 3.278185 4.523695 3.844587 2.574178 0.000000 11 H 2.124820 3.844903 4.524175 4.218273 2.283818 12 H 1.089071 2.468862 4.273632 4.889398 4.218015 13 H 2.145556 4.285409 4.924978 4.214226 2.909430 14 H 3.326280 4.925129 4.285474 2.487389 1.748739 15 C 2.315727 3.492578 3.956569 3.766354 4.284925 16 C 3.025525 3.956674 3.492374 2.718997 3.897174 17 C 3.863265 5.547486 5.547325 4.284805 4.434518 18 H 2.527884 3.170574 4.091984 4.479916 5.091185 19 H 3.705307 4.092067 3.170335 2.630791 4.447358 20 H 3.923870 5.836389 5.836265 4.366963 3.936672 21 H 4.879118 6.499661 6.499475 5.194138 5.474520 22 O 3.929672 5.233926 4.656024 3.185371 4.072527 23 O 3.029346 4.656250 5.233826 4.622977 4.672109 11 12 13 14 15 11 H 0.000000 12 H 2.574119 0.000000 13 H 1.748728 2.487427 0.000000 14 H 2.909178 4.214487 2.367081 0.000000 15 C 3.897144 2.719323 2.790530 3.328378 0.000000 16 C 4.284923 3.766584 3.327960 2.790979 1.389221 17 C 4.434288 4.285175 2.832332 2.832714 2.263094 18 H 4.447343 2.631062 3.525926 4.336015 1.077272 19 H 5.091276 4.480098 4.335629 3.526376 2.212779 20 H 3.936368 4.367282 2.349933 2.350189 2.942234 21 H 5.474264 5.194544 3.808734 3.809098 3.065505 22 O 4.671986 4.623262 3.423536 2.507705 2.264870 23 O 4.072347 3.185797 2.507262 3.423921 1.392898 16 17 18 19 20 16 C 0.000000 17 C 2.263080 0.000000 18 H 2.212801 3.209032 0.000000 19 H 1.077270 3.209002 2.689225 0.000000 20 H 2.942223 1.098670 3.937372 3.937358 0.000000 21 H 3.065492 1.097997 3.850651 3.850611 1.800068 22 O 1.392899 1.424429 3.241721 2.081964 2.073831 23 O 2.264853 1.424440 2.081971 3.241681 2.073841 21 22 23 21 H 0.000000 22 O 2.072083 0.000000 23 O 2.072090 2.295842 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 2.109710 -0.703719 -0.726716 2 6 0 2.109572 0.704036 -0.726599 3 6 0 1.193898 1.364519 0.078364 4 6 0 0.792323 0.778910 1.416794 5 6 0 0.792251 -0.779267 1.416593 6 6 0 1.194154 -1.364537 0.078116 7 1 0 2.649459 -1.244115 -1.501982 8 1 0 2.649185 1.244665 -1.501798 9 1 0 1.088402 2.444689 -0.012060 10 1 0 1.507687 1.141595 2.167972 11 1 0 1.507293 -1.142223 2.167944 12 1 0 1.088871 -2.444709 -0.012547 13 1 0 -0.181221 -1.183722 1.714900 14 1 0 -0.181007 1.183359 1.715583 15 6 0 -0.758501 -0.694523 -0.971080 16 6 0 -0.758508 0.694698 -0.970914 17 6 0 -2.404044 -0.000064 0.418707 18 1 0 -0.506198 -1.344442 -1.792337 19 1 0 -0.506247 1.344783 -1.792050 20 1 0 -2.199757 -0.000191 1.498217 21 1 0 -3.487470 -0.000043 0.240425 22 8 0 -1.815883 1.147923 -0.185603 23 8 0 -1.815883 -1.147919 -0.185879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100584 1.0127528 0.9486932 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RB3LYP|6-31G(d)|C9H12O2|PY714|12-De c-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1 |C,2.10971,-0.703719,-0.726716|C,2.109572,0.704036,-0.726599|C,1.19389 8,1.364519,0.078364|C,0.792323,0.77891,1.416794|C,0.792251,-0.779267,1 .416593|C,1.194154,-1.364537,0.078116|H,2.649459,-1.244115,-1.501982|H ,2.649185,1.244665,-1.501798|H,1.088402,2.444689,-0.01206|H,1.507687,1 .141595,2.167972|H,1.507293,-1.142223,2.167944|H,1.088871,-2.444709,-0 .012547|H,-0.181221,-1.183722,1.7149|H,-0.181007,1.183359,1.715583|C,- 0.758501,-0.694523,-0.97108|C,-0.758508,0.694698,-0.970914|C,-2.404044 ,-0.000064,0.418707|H,-0.506198,-1.344442,-1.792337|H,-0.506247,1.3447 83,-1.79205|H,-2.199757,-0.000191,1.498217|H,-3.48747,-0.000043,0.2404 25|O,-1.815883,1.147923,-0.185603|O,-1.815883,-1.147919,-0.185879||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=4.984e-009|RMSF=2. 269e-006|Dipole=-0.1144799,0.0000277,-0.098479|Polar=0.,0.,0.,0.,0.,0. |Quadrupole=-1.1818317,-1.3270235,2.5088552,-0.0000552,-1.9275161,-0.0 005011|PG=C01 [X(C9H12O2)]||@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 14 minutes 17.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 21:54:33 2016. 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: "\\icnas3.cc.ic.ac.uk\py714\Desktop\Transition structures\Exercise 2 REAL\try 5 CORRECT EXO\ts mos b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.10971,-0.703719,-0.726716 C,0,2.109572,0.704036,-0.726599 C,0,1.193898,1.364519,0.078364 C,0,0.792323,0.77891,1.416794 C,0,0.792251,-0.779267,1.416593 C,0,1.194154,-1.364537,0.078116 H,0,2.649459,-1.244115,-1.501982 H,0,2.649185,1.244665,-1.501798 H,0,1.088402,2.444689,-0.01206 H,0,1.507687,1.141595,2.167972 H,0,1.507293,-1.142223,2.167944 H,0,1.088871,-2.444709,-0.012547 H,0,-0.181221,-1.183722,1.7149 H,0,-0.181007,1.183359,1.715583 C,0,-0.758501,-0.694523,-0.97108 C,0,-0.758508,0.694698,-0.970914 C,0,-2.404044,-0.000064,0.418707 H,0,-0.506198,-1.344442,-1.792337 H,0,-0.506247,1.344783,-1.79205 H,0,-2.199757,-0.000191,1.498217 H,0,-3.48747,-0.000043,0.240425 O,0,-1.815883,1.147923,-0.185603 O,0,-1.815883,-1.147919,-0.185879 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.3155 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5582 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0955 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0955 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.3157 calculate D2E/DX2 analytically ! ! R17 R(13,20) 2.3499 calculate D2E/DX2 analytically ! ! R18 R(14,20) 2.3502 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3892 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0773 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.098 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4244 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4244 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4544 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7792 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.2856 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4535 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7791 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2863 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2484 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.2229 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 98.9724 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5325 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 93.7278 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 99.6489 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.7312 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.6832 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.4942 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.2788 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 111.6644 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.6695 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7299 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.2795 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 111.6655 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.6878 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.4899 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.6689 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.2529 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.2216 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 98.9687 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5329 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 93.7162 calculate D2E/DX2 analytically ! ! A30 A(12,6,15) 99.6561 calculate D2E/DX2 analytically ! ! A31 A(5,13,20) 123.5194 calculate D2E/DX2 analytically ! ! A32 A(4,14,20) 123.5048 calculate D2E/DX2 analytically ! ! A33 A(6,15,16) 106.815 calculate D2E/DX2 analytically ! ! A34 A(6,15,18) 88.4735 calculate D2E/DX2 analytically ! ! A35 A(6,15,23) 106.889 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 127.1133 calculate D2E/DX2 analytically ! ! A37 A(16,15,23) 108.9919 calculate D2E/DX2 analytically ! ! A38 A(18,15,23) 114.2779 calculate D2E/DX2 analytically ! ! A39 A(3,16,15) 106.8177 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 88.4756 calculate D2E/DX2 analytically ! ! A41 A(3,16,22) 106.886 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 127.1112 calculate D2E/DX2 analytically ! ! A43 A(15,16,22) 108.9931 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 114.2773 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 110.0605 calculate D2E/DX2 analytically ! ! A46 A(20,17,22) 109.8869 calculate D2E/DX2 analytically ! ! A47 A(20,17,23) 109.887 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 109.7873 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 109.7872 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 107.3904 calculate D2E/DX2 analytically ! ! A51 A(13,20,14) 60.4797 calculate D2E/DX2 analytically ! ! A52 A(13,20,17) 104.4998 calculate D2E/DX2 analytically ! ! A53 A(14,20,17) 104.5092 calculate D2E/DX2 analytically ! ! A54 A(16,22,17) 106.882 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 106.8824 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0011 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -166.1602 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 166.1636 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0023 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -34.4275 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 171.6756 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) 65.2448 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 159.4824 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 5.5855 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,15) -100.8453 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 34.4339 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -171.6781 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -65.2533 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -159.4773 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -5.5893 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 100.8355 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -32.6262 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 87.9904 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -157.5794 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 172.5677 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -66.8157 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 47.6145 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 70.0192 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -169.3642 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) -54.934 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,15) 56.5245 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -71.9745 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) 173.0801 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,15) -64.8989 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 166.602 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,22) 51.6567 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,15) 178.4079 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) 49.9089 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,22) -65.0364 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0162 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 119.7204 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -123.7392 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -119.6825 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0217 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.5621 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 123.7774 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.5184 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.022 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,20) 101.4767 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,20) -24.0922 calculate D2E/DX2 analytically ! ! D46 D(10,4,14,20) -142.8038 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 32.6007 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -172.5851 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,15) -70.0342 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -88.0191 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 66.7952 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,15) 169.346 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 157.5512 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -47.6345 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,15) 54.9163 calculate D2E/DX2 analytically ! ! D56 D(4,5,13,20) 24.0638 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,20) -101.5011 calculate D2E/DX2 analytically ! ! D58 D(11,5,13,20) 142.7764 calculate D2E/DX2 analytically ! ! D59 D(1,6,15,16) -56.5204 calculate D2E/DX2 analytically ! ! D60 D(1,6,15,18) 71.9796 calculate D2E/DX2 analytically ! ! D61 D(1,6,15,23) -173.0749 calculate D2E/DX2 analytically ! ! D62 D(5,6,15,16) 64.9043 calculate D2E/DX2 analytically ! ! D63 D(5,6,15,18) -166.5956 calculate D2E/DX2 analytically ! ! D64 D(5,6,15,23) -51.6501 calculate D2E/DX2 analytically ! ! D65 D(12,6,15,16) -178.4036 calculate D2E/DX2 analytically ! ! D66 D(12,6,15,18) -49.9036 calculate D2E/DX2 analytically ! ! D67 D(12,6,15,23) 65.042 calculate D2E/DX2 analytically ! ! D68 D(5,13,20,14) -26.0265 calculate D2E/DX2 analytically ! ! D69 D(5,13,20,17) 72.6552 calculate D2E/DX2 analytically ! ! D70 D(4,14,20,13) 26.0385 calculate D2E/DX2 analytically ! ! D71 D(4,14,20,17) -72.6274 calculate D2E/DX2 analytically ! ! D72 D(6,15,16,3) -0.0012 calculate D2E/DX2 analytically ! ! D73 D(6,15,16,19) 101.1756 calculate D2E/DX2 analytically ! ! D74 D(6,15,16,22) -115.1488 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,3) -101.1739 calculate D2E/DX2 analytically ! ! D76 D(18,15,16,19) 0.0029 calculate D2E/DX2 analytically ! ! D77 D(18,15,16,22) 143.6785 calculate D2E/DX2 analytically ! ! D78 D(23,15,16,3) 115.148 calculate D2E/DX2 analytically ! ! D79 D(23,15,16,19) -143.6752 calculate D2E/DX2 analytically ! ! D80 D(23,15,16,22) 0.0004 calculate D2E/DX2 analytically ! ! D81 D(6,15,23,17) 109.4341 calculate D2E/DX2 analytically ! ! D82 D(16,15,23,17) -5.6673 calculate D2E/DX2 analytically ! ! D83 D(18,15,23,17) -154.4578 calculate D2E/DX2 analytically ! ! D84 D(3,16,22,17) -109.4367 calculate D2E/DX2 analytically ! ! D85 D(15,16,22,17) 5.6667 calculate D2E/DX2 analytically ! ! D86 D(19,16,22,17) 154.4543 calculate D2E/DX2 analytically ! ! D87 D(21,17,20,13) 148.6541 calculate D2E/DX2 analytically ! ! D88 D(21,17,20,14) -148.6544 calculate D2E/DX2 analytically ! ! D89 D(22,17,20,13) -90.3254 calculate D2E/DX2 analytically ! ! D90 D(22,17,20,14) -27.634 calculate D2E/DX2 analytically ! ! D91 D(23,17,20,13) 27.6339 calculate D2E/DX2 analytically ! ! D92 D(23,17,20,14) 90.3254 calculate D2E/DX2 analytically ! ! D93 D(20,17,22,16) 110.4226 calculate D2E/DX2 analytically ! ! D94 D(21,17,22,16) -128.3929 calculate D2E/DX2 analytically ! ! D95 D(23,17,22,16) -9.0733 calculate D2E/DX2 analytically ! ! D96 D(20,17,23,15) -110.4222 calculate D2E/DX2 analytically ! ! D97 D(21,17,23,15) 128.3933 calculate D2E/DX2 analytically ! ! D98 D(22,17,23,15) 9.0736 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 2.109710 -0.703719 -0.726716 2 6 0 2.109572 0.704036 -0.726599 3 6 0 1.193898 1.364519 0.078364 4 6 0 0.792323 0.778910 1.416794 5 6 0 0.792251 -0.779267 1.416593 6 6 0 1.194154 -1.364537 0.078116 7 1 0 2.649459 -1.244115 -1.501982 8 1 0 2.649185 1.244665 -1.501798 9 1 0 1.088402 2.444689 -0.012060 10 1 0 1.507687 1.141595 2.167972 11 1 0 1.507293 -1.142223 2.167944 12 1 0 1.088871 -2.444709 -0.012547 13 1 0 -0.181221 -1.183722 1.714900 14 1 0 -0.181007 1.183359 1.715583 15 6 0 -0.758501 -0.694523 -0.971080 16 6 0 -0.758508 0.694698 -0.970914 17 6 0 -2.404044 -0.000064 0.418707 18 1 0 -0.506198 -1.344442 -1.792337 19 1 0 -0.506247 1.344783 -1.792050 20 1 0 -2.199757 -0.000191 1.498217 21 1 0 -3.487470 -0.000043 0.240425 22 8 0 -1.815883 1.147923 -0.185603 23 8 0 -1.815883 -1.147919 -0.185879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400932 1.386601 0.000000 4 C 2.920331 2.516920 1.515122 0.000000 5 C 2.516978 2.920410 2.558905 1.558177 0.000000 6 C 1.386607 2.400948 2.729056 2.558885 1.515120 7 H 1.088299 2.165176 3.379515 4.007597 3.490471 8 H 2.165176 1.088299 2.151543 3.490422 4.007681 9 H 3.386189 2.140847 1.089070 2.214522 3.538735 10 H 3.485231 2.988689 2.124764 1.098888 2.183147 11 H 2.989021 3.485655 3.278463 2.183154 1.098886 12 H 2.140840 3.386192 3.811760 3.538739 2.214525 13 H 3.382345 3.843472 3.326069 2.211013 1.095545 14 H 3.843601 3.382419 2.145616 1.095548 2.211001 15 C 2.878616 3.200247 3.025368 3.205932 2.848332 16 C 3.200293 2.878482 2.315499 2.848389 3.205872 17 C 4.709681 4.709587 3.863044 3.437985 3.437912 18 H 2.896385 3.489171 3.705175 4.061195 3.507510 19 H 3.489202 2.896248 2.527713 3.507588 4.061167 20 H 4.900692 4.900618 3.923686 3.092923 3.092852 21 H 5.723543 5.723438 4.878883 4.506356 4.506282 22 O 4.373976 3.987344 3.029088 3.083275 3.617106 23 O 3.987493 4.373936 3.929498 3.617177 3.083210 6 7 8 9 10 6 C 0.000000 7 H 2.151540 0.000000 8 H 3.379523 2.488780 0.000000 9 H 3.811760 4.273645 2.468891 0.000000 10 H 3.278185 4.523695 3.844587 2.574178 0.000000 11 H 2.124820 3.844903 4.524175 4.218273 2.283818 12 H 1.089071 2.468862 4.273632 4.889398 4.218015 13 H 2.145556 4.285409 4.924978 4.214226 2.909430 14 H 3.326280 4.925129 4.285474 2.487389 1.748739 15 C 2.315727 3.492578 3.956569 3.766354 4.284925 16 C 3.025525 3.956674 3.492374 2.718997 3.897174 17 C 3.863265 5.547486 5.547325 4.284805 4.434518 18 H 2.527884 3.170574 4.091984 4.479916 5.091185 19 H 3.705307 4.092067 3.170335 2.630791 4.447358 20 H 3.923870 5.836389 5.836265 4.366963 3.936672 21 H 4.879118 6.499661 6.499475 5.194138 5.474520 22 O 3.929672 5.233926 4.656024 3.185371 4.072527 23 O 3.029346 4.656250 5.233826 4.622977 4.672109 11 12 13 14 15 11 H 0.000000 12 H 2.574119 0.000000 13 H 1.748728 2.487427 0.000000 14 H 2.909178 4.214487 2.367081 0.000000 15 C 3.897144 2.719323 2.790530 3.328378 0.000000 16 C 4.284923 3.766584 3.327960 2.790979 1.389221 17 C 4.434288 4.285175 2.832332 2.832714 2.263094 18 H 4.447343 2.631062 3.525926 4.336015 1.077272 19 H 5.091276 4.480098 4.335629 3.526376 2.212779 20 H 3.936368 4.367282 2.349933 2.350189 2.942234 21 H 5.474264 5.194544 3.808734 3.809098 3.065505 22 O 4.671986 4.623262 3.423536 2.507705 2.264870 23 O 4.072347 3.185797 2.507262 3.423921 1.392898 16 17 18 19 20 16 C 0.000000 17 C 2.263080 0.000000 18 H 2.212801 3.209032 0.000000 19 H 1.077270 3.209002 2.689225 0.000000 20 H 2.942223 1.098670 3.937372 3.937358 0.000000 21 H 3.065492 1.097997 3.850651 3.850611 1.800068 22 O 1.392899 1.424429 3.241721 2.081964 2.073831 23 O 2.264853 1.424440 2.081971 3.241681 2.073841 21 22 23 21 H 0.000000 22 O 2.072083 0.000000 23 O 2.072090 2.295842 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 2.109710 -0.703719 -0.726716 2 6 0 2.109572 0.704036 -0.726599 3 6 0 1.193898 1.364519 0.078364 4 6 0 0.792323 0.778910 1.416794 5 6 0 0.792251 -0.779267 1.416593 6 6 0 1.194154 -1.364537 0.078116 7 1 0 2.649459 -1.244115 -1.501982 8 1 0 2.649185 1.244665 -1.501798 9 1 0 1.088402 2.444689 -0.012060 10 1 0 1.507687 1.141595 2.167972 11 1 0 1.507293 -1.142223 2.167944 12 1 0 1.088871 -2.444709 -0.012547 13 1 0 -0.181221 -1.183722 1.714900 14 1 0 -0.181007 1.183359 1.715583 15 6 0 -0.758501 -0.694523 -0.971080 16 6 0 -0.758508 0.694698 -0.970914 17 6 0 -2.404044 -0.000064 0.418707 18 1 0 -0.506198 -1.344442 -1.792337 19 1 0 -0.506247 1.344783 -1.792050 20 1 0 -2.199757 -0.000191 1.498217 21 1 0 -3.487470 -0.000043 0.240425 22 8 0 -1.815883 1.147923 -0.185603 23 8 0 -1.815883 -1.147919 -0.185879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100584 1.0127528 0.9486932 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986774298390 -1.329835626043 -1.373294239432 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 3.986774298390 -1.329835626043 -1.373294239432 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 3.986774298390 -1.329835626043 -1.373294239432 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986774298390 -1.329835626043 -1.373294239432 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.986513205045 1.330435786127 -1.373073141474 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.986513205045 1.330435786127 -1.373073141474 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.986513205045 1.330435786127 -1.373073141474 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.986513205045 1.330435786127 -1.373073141474 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256139972062 2.578567569173 0.148086475632 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 2.256139972062 2.578567569173 0.148086475632 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 2.256139972062 2.578567569173 0.148086475632 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256139972062 2.578567569173 0.148086475632 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.497273329679 1.471926849465 2.677352623670 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 1.497273329679 1.471926849465 2.677352623670 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 1.497273329679 1.471926849465 2.677352623670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.497273329679 1.471926849465 2.677352623670 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.497137613782 -1.472600947112 2.676972788717 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.497137613782 -1.472600947112 2.676972788717 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.497137613782 -1.472600947112 2.676972788717 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.497137613782 -1.472600947112 2.676972788717 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.256624345122 -2.578600872078 0.147617823551 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.256624345122 -2.578600872078 0.147617823551 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.256624345122 -2.578600872078 0.147617823551 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.256624345122 -2.578600872078 0.147617823551 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.006752208326 -2.351035950056 -2.838334659569 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.006752208326 -2.351035950056 -2.838334659569 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.006233873301 2.352076654887 -2.837986949961 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.006233873301 2.352076654887 -2.837986949961 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.056781185211 4.619793022816 -0.022790120208 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 2.056781185211 4.619793022816 -0.022790120208 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.849115294845 2.157302330079 4.096873320719 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.849115294845 2.157302330079 4.096873320719 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.848371247513 -2.158488227363 4.096820408387 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.848371247513 -2.158488227363 4.096820408387 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.057668547411 -4.619830151759 -0.023710416835 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.057668547411 -4.619830151759 -0.023710416835 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.342457774859 -2.236910345343 3.240691322240 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -0.342457774859 -2.236910345343 3.240691322240 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.342053896633 2.236224479061 3.241982005189 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.342053896633 2.236224479061 3.241982005189 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.433358984973 -1.312458338451 -1.835075276168 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.433358984973 -1.312458338451 -1.835075276168 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.433358984973 -1.312458338451 -1.835075276168 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.433358984973 -1.312458338451 -1.835075276168 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.433372520098 1.312788889601 -1.834761581630 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.433372520098 1.312788889601 -1.834761581630 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.433372520098 1.312788889601 -1.834761581630 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.433372520098 1.312788889601 -1.834761581630 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.542984748347 -0.000121381627 0.791241536877 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.542984748347 -0.000121381627 0.791241536877 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.542984748347 -0.000121381627 0.791241536877 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.542984748347 -0.000121381627 0.791241536877 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -0.956575268823 -2.540627201246 -3.387026090883 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -0.956575268823 -2.540627201246 -3.387026090883 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.956668459770 2.541271558453 -3.386483739483 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.956668459770 2.541271558453 -3.386483739483 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -4.156938265810 -0.000361331695 2.831219794588 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -4.156938265810 -0.000361331695 2.831219794588 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.590363173600 -0.000081936835 0.454337382454 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.590363173600 -0.000081936835 0.454337382454 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.431521790029 2.169259782480 -0.350738862487 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.431521790029 2.169259782480 -0.350738862487 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.431521790029 2.169259782480 -0.350738862487 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.431521790029 2.169259782480 -0.350738862487 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.431521282607 -2.169252841897 -0.351260426900 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.431521282607 -2.169252841897 -0.351260426900 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.431521282607 -2.169252841897 -0.351260426900 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.431521282607 -2.169252841897 -0.351260426900 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5348508143 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\py714\Desktop\Transition structures\Exercise 2 REAL\try 5 CORRECT EXO\ts mos b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668994 A.U. after 1 cycles NFock= 1 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 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= 1.78D+02 8.74D+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= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.12D-13 1.05D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.14D-16 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86450 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15188 1.18947 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27992 2.29193 2.30962 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52224 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00117 -0.00011 0.00019 0.00041 -0.00110 7 3PX 0.00046 0.00003 -0.00024 0.00002 0.00054 8 3PY -0.00019 0.00018 0.00025 -0.00017 -0.00035 9 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 10 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 14 4XZ 0.00002 0.00001 -0.00002 0.00000 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 17 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 18 2PX 0.00000 0.00000 0.00002 0.00007 -0.00005 19 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 20 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 21 3S 0.00083 -0.00083 0.00019 0.00040 0.00110 22 3PX -0.00034 0.00031 -0.00024 0.00002 -0.00054 23 3PY -0.00027 -0.00002 -0.00025 0.00018 -0.00035 24 3PZ 0.00024 -0.00015 0.00019 -0.00007 0.00056 25 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 26 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 27 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 28 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 29 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00001 30 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00006 31 3 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 32 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00083 0.00080 -0.00079 0.00149 -0.00368 37 3PX 0.00005 0.00012 0.00019 -0.00090 0.00075 38 3PY 0.00039 -0.00029 0.00067 -0.00037 0.00137 39 3PZ -0.00009 -0.00022 -0.00037 0.00000 0.00002 40 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 44 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 45 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 46 4 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 47 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 48 2PX 0.00003 -0.00001 0.00006 0.00013 -0.00015 49 2PY 0.00001 0.00000 0.00004 0.00004 0.00001 50 2PZ 0.00002 -0.00003 0.00000 0.00021 -0.00027 51 3S 0.00046 0.00019 0.00051 -0.00023 -0.00029 52 3PX 0.00000 -0.00012 -0.00002 -0.00054 0.00141 53 3PY -0.00015 0.00014 0.00001 -0.00019 0.00084 54 3PZ -0.00040 0.00023 -0.00041 -0.00027 0.00056 55 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 56 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 57 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 58 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 59 4XZ -0.00002 0.00002 -0.00003 -0.00001 0.00003 60 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 61 5 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 62 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 63 2PX -0.00003 0.00001 0.00006 0.00013 0.00015 64 2PY 0.00001 -0.00001 -0.00004 -0.00004 0.00001 65 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 66 3S -0.00023 0.00044 0.00051 -0.00023 0.00029 67 3PX -0.00008 -0.00009 -0.00001 -0.00054 -0.00141 68 3PY -0.00020 -0.00001 -0.00001 0.00019 0.00084 69 3PZ 0.00045 -0.00007 -0.00041 -0.00027 -0.00057 70 4XX 0.00002 -0.00001 -0.00003 -0.00006 -0.00011 71 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 72 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 73 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 74 4XZ 0.00003 0.00000 -0.00003 -0.00001 -0.00003 75 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00003 76 6 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 77 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 78 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 79 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 80 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 81 3S 0.00115 0.00009 -0.00079 0.00147 0.00369 82 3PX 0.00003 0.00012 0.00019 -0.00090 -0.00076 83 3PY 0.00049 -0.00002 -0.00067 0.00036 0.00137 84 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 85 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 86 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 87 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 88 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 89 4XZ -0.00002 0.00000 0.00003 0.00009 0.00012 90 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 91 7 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 92 2S -0.00009 0.00004 0.00012 -0.00020 -0.00028 93 8 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 94 2S 0.00010 -0.00002 0.00012 -0.00020 0.00028 95 9 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 96 2S -0.00008 0.00006 -0.00025 -0.00007 -0.00001 97 10 H 1S 0.00002 -0.00003 0.00001 0.00005 -0.00013 98 2S 0.00010 -0.00007 0.00012 0.00049 -0.00082 99 11 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 100 2S -0.00012 0.00001 0.00012 0.00049 0.00083 101 12 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 102 2S 0.00010 -0.00001 -0.00025 -0.00007 0.00001 103 13 H 1S 0.00010 0.00001 -0.00007 -0.00004 -0.00018 104 2S -0.00040 -0.00020 0.00010 -0.00027 -0.00023 105 14 H 1S -0.00007 0.00007 -0.00007 -0.00005 0.00018 106 2S 0.00018 -0.00041 0.00010 -0.00027 0.00023 107 15 C 1S 0.00001 0.00000 -0.00012 0.69987 0.70453 108 2S 0.00025 0.00018 -0.00038 0.03449 0.03571 109 2PX -0.00025 -0.00007 -0.00006 -0.00041 -0.00036 110 2PY -0.00013 -0.00008 -0.00014 -0.00024 0.00010 111 2PZ 0.00020 0.00006 0.00002 0.00060 0.00067 112 3S -0.00214 -0.00071 0.00089 -0.00710 -0.01901 113 3PX 0.00110 0.00009 -0.00066 -0.00005 0.00024 114 3PY 0.00056 0.00032 0.00057 0.00049 -0.00480 115 3PZ -0.00097 0.00002 0.00080 -0.00079 -0.00265 116 4XX 0.00012 0.00002 0.00007 -0.00637 -0.00613 117 4YY 0.00014 -0.00005 -0.00003 -0.00643 -0.00591 118 4ZZ 0.00006 -0.00001 -0.00003 -0.00633 -0.00606 119 4XY 0.00006 0.00005 -0.00004 0.00009 -0.00002 120 4XZ -0.00007 -0.00002 -0.00018 -0.00019 -0.00019 121 4YZ -0.00005 -0.00005 0.00000 0.00007 0.00001 122 16 C 1S -0.00001 0.00001 -0.00012 0.70419 -0.70021 123 2S -0.00008 0.00030 -0.00038 0.03471 -0.03550 124 2PX 0.00015 -0.00022 -0.00006 -0.00041 0.00036 125 2PY -0.00005 0.00014 0.00014 0.00024 0.00010 126 2PZ -0.00012 0.00017 0.00002 0.00061 -0.00067 127 3S 0.00120 -0.00191 0.00089 -0.00722 0.01897 128 3PX -0.00080 0.00077 -0.00066 -0.00005 -0.00024 129 3PY 0.00022 -0.00060 -0.00057 -0.00046 -0.00480 130 3PZ 0.00076 -0.00060 0.00080 -0.00081 0.00264 131 4XX -0.00008 0.00009 0.00007 -0.00641 0.00609 132 4YY -0.00014 0.00005 -0.00003 -0.00647 0.00587 133 4ZZ -0.00006 0.00003 -0.00003 -0.00637 0.00602 134 4XY 0.00001 -0.00008 0.00004 -0.00009 -0.00002 135 4XZ 0.00004 -0.00006 -0.00018 -0.00019 0.00019 136 4YZ -0.00001 0.00007 0.00000 -0.00007 0.00001 137 17 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 138 2S 0.00012 0.00033 0.04864 -0.00058 0.00000 139 2PX 0.00005 0.00015 0.00077 0.00008 0.00000 140 2PY -0.00040 0.00014 0.00000 0.00000 0.00008 141 2PZ -0.00007 -0.00019 -0.00067 -0.00010 0.00000 142 3S -0.00096 -0.00269 -0.01350 0.00274 0.00001 143 3PX -0.00014 -0.00040 -0.00060 0.00136 0.00000 144 3PY 0.00107 -0.00038 0.00000 0.00000 0.00025 145 3PZ 0.00020 0.00055 -0.00001 -0.00099 0.00000 146 4XX 0.00003 0.00008 -0.00875 0.00007 0.00000 147 4YY 0.00013 0.00037 -0.00875 0.00003 0.00000 148 4ZZ 0.00003 0.00010 -0.00878 0.00002 0.00000 149 4XY -0.00012 0.00004 0.00000 0.00000 -0.00002 150 4XZ -0.00003 -0.00009 -0.00006 -0.00025 0.00000 151 4YZ 0.00016 -0.00006 0.00000 0.00000 0.00003 152 18 H 1S 0.00007 0.00009 0.00006 -0.00026 -0.00012 153 2S -0.00002 0.00012 0.00039 0.00139 0.00071 154 19 H 1S 0.00000 0.00012 0.00006 -0.00026 0.00012 155 2S 0.00009 0.00008 0.00039 0.00140 -0.00070 156 20 H 1S 0.00004 0.00011 -0.00007 -0.00013 0.00000 157 2S 0.00006 0.00016 0.00276 -0.00005 0.00000 158 21 H 1S 0.00006 0.00017 -0.00018 -0.00007 0.00000 159 2S 0.00004 0.00012 0.00240 0.00015 0.00000 160 22 O 1S -0.42384 0.89767 -0.00007 -0.00003 0.00014 161 2S -0.01093 0.02330 0.00001 0.00009 0.00035 162 2PX -0.00011 0.00024 0.00009 -0.00008 0.00006 163 2PY 0.00040 -0.00079 0.00000 -0.00004 -0.00003 164 2PZ 0.00006 -0.00008 -0.00006 0.00006 -0.00002 165 3S -0.00581 0.01185 0.00114 0.00001 -0.00352 166 3PX -0.00025 0.00028 -0.00053 0.00028 -0.00045 167 3PY 0.00008 -0.00038 0.00039 0.00072 0.00031 168 3PZ 0.00007 -0.00013 0.00039 -0.00014 -0.00008 169 4XX 0.00353 -0.00742 -0.00010 -0.00015 0.00038 170 4YY 0.00351 -0.00753 -0.00050 -0.00004 0.00038 171 4ZZ 0.00353 -0.00743 -0.00002 -0.00008 0.00034 172 4XY 0.00001 -0.00001 -0.00016 0.00009 -0.00017 173 4XZ 0.00000 0.00005 0.00020 0.00032 -0.00037 174 4YZ -0.00001 0.00002 0.00020 -0.00004 0.00013 175 23 O 1S 0.89767 0.42385 -0.00007 -0.00003 -0.00014 176 2S 0.02324 0.01105 0.00001 0.00009 -0.00035 177 2PX 0.00024 0.00011 0.00009 -0.00008 -0.00006 178 2PY 0.00081 0.00036 0.00000 0.00004 -0.00003 179 2PZ -0.00009 -0.00002 -0.00006 0.00006 0.00002 180 3S 0.01202 0.00546 0.00114 -0.00001 0.00352 181 3PX 0.00037 0.00005 -0.00053 0.00028 0.00045 182 3PY 0.00030 0.00025 -0.00039 -0.00072 0.00031 183 3PZ -0.00014 -0.00006 0.00039 -0.00014 0.00008 184 4XX -0.00744 -0.00349 -0.00010 -0.00015 -0.00038 185 4YY -0.00749 -0.00358 -0.00050 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-0.031233 -0.043943 3 C -0.043944 0.553399 4.999292 0.374473 -0.033020 -0.022711 4 C -0.031229 -0.023518 0.374473 5.060580 0.333679 -0.033027 5 C -0.023519 -0.031233 -0.033020 0.333679 5.060601 0.374478 6 C 0.553435 -0.043943 -0.022711 -0.033027 0.374478 4.999246 7 H 0.367130 -0.051752 0.006077 -0.000156 0.005698 -0.052126 8 H -0.051750 0.367132 -0.052128 0.005698 -0.000156 0.006077 9 H 0.007379 -0.042416 0.361915 -0.051199 0.005215 0.000137 10 H 0.001689 -0.005866 -0.039439 0.375820 -0.034060 0.002383 11 H -0.005860 0.001687 0.002385 -0.034061 0.375817 -0.039429 12 H -0.042415 0.007379 0.000137 0.005215 -0.051200 0.361913 13 H 0.003492 0.001074 0.001387 -0.027675 0.352741 -0.033822 14 H 0.001073 0.003494 -0.033811 0.352752 -0.027677 0.001390 15 C -0.016884 -0.022840 -0.006325 -0.014423 -0.004115 0.109650 16 C -0.022830 -0.016904 0.109669 -0.004127 -0.014419 -0.006325 17 C -0.000126 -0.000126 0.000260 -0.000449 -0.000449 0.000260 18 H -0.004214 0.002107 0.001041 0.000286 0.000460 -0.018621 19 H 0.002106 -0.004215 -0.018631 0.000462 0.000286 0.001041 20 H -0.000062 -0.000062 0.000715 0.000521 0.000523 0.000715 21 H 0.000006 0.000006 -0.000074 0.000066 0.000065 -0.000074 22 O 0.000474 0.000580 -0.010800 -0.004492 0.000320 -0.000388 23 O 0.000580 0.000474 -0.000389 0.000321 -0.004502 -0.010793 7 8 9 10 11 12 1 C 0.367130 -0.051750 0.007379 0.001689 -0.005860 -0.042415 2 C -0.051752 0.367132 -0.042416 -0.005866 0.001687 0.007379 3 C 0.006077 -0.052128 0.361915 -0.039439 0.002385 0.000137 4 C -0.000156 0.005698 -0.051199 0.375820 -0.034061 0.005215 5 C 0.005698 -0.000156 0.005215 -0.034060 0.375817 -0.051200 6 C -0.052126 0.006077 0.000137 0.002383 -0.039429 0.361913 7 H 0.624218 -0.007408 -0.000145 -0.000001 -0.000050 -0.007995 8 H -0.007408 0.624218 -0.007994 -0.000050 -0.000001 -0.000145 9 H -0.000145 -0.007994 0.613631 -0.000655 -0.000112 -0.000004 10 H -0.000001 -0.000050 -0.000655 0.602093 -0.012447 -0.000112 11 H -0.000050 -0.000001 -0.000112 -0.012447 0.602097 -0.000657 12 H -0.007995 -0.000145 -0.000004 -0.000112 -0.000657 0.613634 13 H -0.000199 0.000017 -0.000156 0.004406 -0.042571 -0.000664 14 H 0.000017 -0.000199 -0.000667 -0.042566 0.004404 -0.000156 15 C 0.000631 -0.000074 0.001100 0.000341 0.002064 -0.008899 16 C -0.000074 0.000631 -0.008905 0.002065 0.000341 0.001099 17 C 0.000000 0.000000 -0.000038 -0.000014 -0.000014 -0.000038 18 H 0.000297 0.000020 -0.000034 0.000003 -0.000059 -0.000379 19 H 0.000020 0.000298 -0.000381 -0.000059 0.000003 -0.000034 20 H 0.000000 0.000000 0.000009 0.000088 0.000088 0.000009 21 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000000 22 O 0.000001 -0.000014 0.000524 0.000029 -0.000028 -0.000011 23 O -0.000014 0.000001 -0.000011 -0.000028 0.000029 0.000523 13 14 15 16 17 18 1 C 0.003492 0.001073 -0.016884 -0.022830 -0.000126 -0.004214 2 C 0.001074 0.003494 -0.022840 -0.016904 -0.000126 0.002107 3 C 0.001387 -0.033811 -0.006325 0.109669 0.000260 0.001041 4 C -0.027675 0.352752 -0.014423 -0.004127 -0.000449 0.000286 5 C 0.352741 -0.027677 -0.004115 -0.014419 -0.000449 0.000460 6 C -0.033822 0.001390 0.109650 -0.006325 0.000260 -0.018621 7 H -0.000199 0.000017 0.000631 -0.000074 0.000000 0.000297 8 H 0.000017 -0.000199 -0.000074 0.000631 0.000000 0.000020 9 H -0.000156 -0.000667 0.001100 -0.008905 -0.000038 -0.000034 10 H 0.004406 -0.042566 0.000341 0.002065 -0.000014 0.000003 11 H -0.042571 0.004404 0.002064 0.000341 -0.000014 -0.000059 12 H -0.000664 -0.000156 -0.008899 0.001099 -0.000038 -0.000379 13 H 0.605955 -0.012413 -0.010515 0.000553 -0.000292 0.000523 14 H -0.012413 0.605942 0.000554 -0.010500 -0.000291 -0.000050 15 C -0.010515 0.000554 4.923716 0.490220 -0.058174 0.381031 16 C 0.000553 -0.010500 0.490220 4.923715 -0.058176 -0.042178 17 C -0.000292 -0.000291 -0.058174 -0.058176 4.669074 0.005649 18 H 0.000523 -0.000050 0.381031 -0.042178 0.005649 0.540690 19 H -0.000050 0.000522 -0.042178 0.381034 0.005649 -0.000192 20 H -0.001806 -0.001802 0.004888 0.004888 0.360618 -0.000394 21 H 0.000259 0.000259 0.003983 0.003982 0.366229 0.000081 22 O 0.000124 0.013071 -0.039176 0.230647 0.255655 0.002500 23 O 0.013086 0.000123 0.230651 -0.039178 0.255652 -0.036732 19 20 21 22 23 1 C 0.002106 -0.000062 0.000006 0.000474 0.000580 2 C -0.004215 -0.000062 0.000006 0.000580 0.000474 3 C -0.018631 0.000715 -0.000074 -0.010800 -0.000389 4 C 0.000462 0.000521 0.000066 -0.004492 0.000321 5 C 0.000286 0.000523 0.000065 0.000320 -0.004502 6 C 0.001041 0.000715 -0.000074 -0.000388 -0.010793 7 H 0.000020 0.000000 0.000000 0.000001 -0.000014 8 H 0.000298 0.000000 0.000000 -0.000014 0.000001 9 H -0.000381 0.000009 0.000000 0.000524 -0.000011 10 H -0.000059 0.000088 -0.000002 0.000029 -0.000028 11 H 0.000003 0.000088 -0.000002 -0.000028 0.000029 12 H -0.000034 0.000009 0.000000 -0.000011 0.000523 13 H -0.000050 -0.001806 0.000259 0.000124 0.013086 14 H 0.000522 -0.001802 0.000259 0.013071 0.000123 15 C -0.042178 0.004888 0.003983 -0.039176 0.230651 16 C 0.381034 0.004888 0.003982 0.230647 -0.039178 17 C 0.005649 0.360618 0.366229 0.255655 0.255652 18 H -0.000192 -0.000394 0.000081 0.002500 -0.036732 19 H 0.540700 -0.000394 0.000081 -0.036732 0.002500 20 H -0.000394 0.665554 -0.072751 -0.050949 -0.050948 21 H 0.000081 -0.072751 0.618284 -0.035469 -0.035468 22 O -0.036732 -0.050949 -0.035469 8.190574 -0.042486 23 O 0.002500 -0.050948 -0.035468 -0.042486 8.190559 Mulliken charges: 1 1 C -0.110655 2 C -0.110652 3 C -0.149479 4 C -0.285516 5 C -0.285535 6 C -0.149464 7 H 0.115828 8 H 0.115826 9 H 0.122809 10 H 0.146382 11 H 0.146374 12 H 0.122801 13 H 0.146546 14 H 0.146531 15 C 0.074774 16 C 0.074772 17 C 0.199141 18 H 0.168163 19 H 0.168165 20 H 0.140551 21 H 0.150539 22 O -0.473953 23 O -0.473951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C 0.005174 3 C -0.026670 4 C 0.007398 5 C 0.007385 6 C -0.026663 15 C 0.242938 16 C 0.242937 17 C 0.490232 22 O -0.473953 23 O -0.473951 APT charges: 1 1 C -0.099139 2 C -0.099235 3 C 0.123539 4 C 0.068951 5 C 0.068938 6 C 0.123489 7 H 0.001912 8 H 0.001912 9 H -0.027085 10 H -0.041898 11 H -0.041896 12 H -0.027095 13 H -0.021292 14 H -0.021305 15 C 0.345747 16 C 0.345728 17 C 0.788413 18 H 0.008172 19 H 0.008168 20 H -0.070688 21 H -0.078330 22 O -0.678471 23 O -0.678533 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097228 2 C -0.097323 3 C 0.096454 4 C 0.005748 5 C 0.005750 6 C 0.096394 15 C 0.353919 16 C 0.353896 17 C 0.639394 22 O -0.678471 23 O -0.678533 Electronic spatial extent (au): = 1462.8649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= 0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2574 ZZ= -61.0980 XY= -0.0001 XZ= -2.5926 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= -0.0001 XZ= -2.5926 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3305 YYY= 0.0014 ZZZ= -4.5903 XYY= 4.5858 XXY= -0.0014 XXZ= 2.3238 XZZ= -4.2927 YZZ= -0.0003 YYZ= -4.6297 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3287 YYYY= -454.0204 ZZZZ= -400.8117 XXXY= 0.0008 XXXZ= -25.2479 YYYX= -0.0024 YYYZ= -0.0013 ZZZX= 1.4232 ZZZY= 0.0022 XXYY= -270.3030 XXZZ= -230.4579 YYZZ= -137.0173 XXYZ= -0.0021 YYXZ= -2.4754 ZZXY= -0.0008 N-N= 6.505348508143D+02 E-N=-2.466038195308D+03 KE= 4.958567288822D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026218 2 O -19.176831 29.026285 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186436 15.890005 7 O -10.186414 15.884509 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107169 2.296506 13 O -1.013195 2.785727 14 O -0.829085 1.400527 15 O -0.765909 1.721681 16 O -0.733696 1.473756 17 O -0.728678 1.513929 18 O -0.643758 1.895236 19 O -0.614529 1.756528 20 O -0.603989 1.457210 21 O -0.584676 1.408521 22 O -0.532374 1.336074 23 O -0.511541 1.178820 24 O -0.494177 0.996034 25 O -0.470196 1.352490 26 O -0.446710 1.573919 27 O -0.443553 1.143055 28 O -0.441043 1.573737 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719100 32 O -0.384147 1.292319 33 O -0.373292 1.575209 34 O -0.355257 2.366467 35 O -0.348820 1.413683 36 O -0.328580 1.796963 37 O -0.319425 1.470154 38 O -0.317080 1.391308 39 O -0.286259 1.368460 40 O -0.198006 1.279522 41 O -0.185597 1.798738 42 V -0.006986 1.479530 43 V 0.010188 1.673713 44 V 0.083787 0.940086 45 V 0.112325 0.984520 46 V 0.119133 1.770409 47 V 0.122465 1.842620 48 V 0.123156 0.999988 49 V 0.135170 1.073433 50 V 0.144243 1.535425 51 V 0.145258 1.041202 52 V 0.163942 1.653372 53 V 0.171442 1.388392 54 V 0.177647 1.367804 55 V 0.192701 1.270978 56 V 0.197771 2.353388 57 V 0.203001 1.219664 58 V 0.228889 1.314337 59 V 0.236117 1.143584 60 V 0.242722 1.412690 61 V 0.249115 1.439827 62 V 0.304389 1.683472 63 V 0.313625 1.479593 64 V 0.326617 1.752325 65 V 0.370133 2.525620 66 V 0.432158 1.929584 67 V 0.473981 1.814292 68 V 0.477971 1.842660 69 V 0.491401 1.616047 70 V 0.508307 2.036394 71 V 0.523167 2.095514 72 V 0.546532 2.522541 73 V 0.547871 1.755753 74 V 0.548668 2.108087 75 V 0.568907 2.371585 76 V 0.579344 2.171925 77 V 0.607435 2.323818 78 V 0.613354 1.950984 79 V 0.618225 1.942440 80 V 0.636305 2.358908 81 V 0.663090 2.521668 82 V 0.678634 2.532047 83 V 0.712831 2.399503 84 V 0.722927 2.418486 85 V 0.740942 2.512550 86 V 0.751900 2.579564 87 V 0.775363 2.174662 88 V 0.795746 2.393703 89 V 0.798773 2.614824 90 V 0.810711 2.532980 91 V 0.828473 2.500813 92 V 0.842111 2.285812 93 V 0.854432 2.766061 94 V 0.864505 2.706409 95 V 0.880606 2.597066 96 V 0.884448 2.489286 97 V 0.885197 2.710953 98 V 0.887089 2.868299 99 V 0.898056 2.577239 100 V 0.913856 2.700549 101 V 0.937165 2.656037 102 V 0.940303 2.589414 103 V 0.951236 2.714940 104 V 1.007937 2.256275 105 V 1.014390 2.336381 106 V 1.022947 2.836205 107 V 1.027251 2.464856 108 V 1.092089 3.076118 109 V 1.099206 2.654193 110 V 1.114140 2.823576 111 V 1.149207 2.616016 112 V 1.151875 2.999892 113 V 1.189465 2.470872 114 V 1.204054 2.548155 115 V 1.251267 2.394756 116 V 1.264387 2.522645 117 V 1.367264 2.620157 118 V 1.370462 2.851780 119 V 1.398335 2.557562 120 V 1.427037 2.655096 121 V 1.432164 2.569742 122 V 1.438602 2.643872 123 V 1.475739 2.604535 124 V 1.492041 2.727377 125 V 1.526425 2.731801 126 V 1.585297 2.729111 127 V 1.639988 2.848131 128 V 1.661095 2.867851 129 V 1.720443 2.847289 130 V 1.723417 2.956500 131 V 1.758450 2.890035 132 V 1.770892 3.084050 133 V 1.794189 3.089685 134 V 1.860007 3.080341 135 V 1.877783 3.223056 136 V 1.885341 3.369060 137 V 1.908422 3.243954 138 V 1.935621 3.247706 139 V 1.958247 3.419443 140 V 1.976522 3.549613 141 V 1.978379 3.699684 142 V 1.981013 3.551364 143 V 2.000535 3.502405 144 V 2.019365 3.666499 145 V 2.041609 3.521286 146 V 2.088900 3.490912 147 V 2.120238 3.689761 148 V 2.140827 3.517965 149 V 2.160186 3.640525 150 V 2.230130 3.506001 151 V 2.254877 3.549653 152 V 2.262027 3.557637 153 V 2.279916 3.600192 154 V 2.291930 3.680236 155 V 2.309615 3.817483 156 V 2.318551 3.601923 157 V 2.371170 3.779160 158 V 2.401507 3.844963 159 V 2.434357 3.875076 160 V 2.448086 3.771391 161 V 2.451442 3.854196 162 V 2.484078 3.927506 163 V 2.522244 3.909219 164 V 2.545379 4.007378 165 V 2.598900 4.362533 166 V 2.627404 4.427863 167 V 2.645181 4.262202 168 V 2.675687 4.223227 169 V 2.692959 4.304450 170 V 2.694419 4.369061 171 V 2.736159 4.291615 172 V 2.765912 4.303019 173 V 2.803899 4.577677 174 V 2.866863 4.485886 175 V 2.879952 4.651925 176 V 2.944564 4.768117 177 V 3.105760 4.916548 178 V 3.131189 4.838726 179 V 4.006219 10.862456 180 V 4.105776 10.794554 181 V 4.127667 10.147715 182 V 4.252022 10.394594 183 V 4.268090 10.250248 184 V 4.362069 10.479368 185 V 4.370179 10.258846 186 V 4.448584 10.340604 187 V 4.489350 10.367748 188 V 4.649656 10.705345 189 V 4.874521 11.552625 Total kinetic energy from orbitals= 4.958567288822D+02 Exact polarizability: 121.186 0.000 96.577 -6.401 -0.001 86.090 Approx polarizability: 204.011 0.004 180.117 -8.211 0.002 127.240 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 --- -528.8207 -6.6102 -0.0008 -0.0008 0.0002 1.1563 Low frequencies --- 12.4795 98.5365 123.3850 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5913497 5.1133218 9.0010613 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 -- -528.8206 98.5318 123.3815 Red. masses -- 6.9481 4.2688 2.4727 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1097 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 2 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 3 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 4 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 5 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 6 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 7 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 8 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 9 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.01 0.00 0.03 10 1 -0.11 -0.02 0.10 0.07 0.10 0.02 0.06 -0.01 0.02 11 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.06 0.01 0.02 12 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 13 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 14 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 15 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 16 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 17 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 18 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 19 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 20 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 21 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 22 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 23 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 4 5 6 A A A Frequencies -- 135.1439 173.0664 200.1021 Red. masses -- 4.5152 4.0356 1.8497 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4416 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 0.02 0.03 0.02 2 6 0.08 0.02 0.08 -0.05 0.00 -0.06 -0.02 0.03 -0.02 3 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 0.02 0.01 4 6 -0.03 -0.01 0.05 0.21 0.00 0.11 0.16 -0.01 0.05 5 6 0.03 -0.01 -0.05 0.21 0.00 0.11 -0.16 -0.01 -0.05 6 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 0.02 -0.01 7 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 0.06 0.02 0.06 8 1 0.16 0.05 0.15 -0.15 0.00 -0.13 -0.06 0.02 -0.06 9 1 0.28 0.08 0.22 0.04 0.00 0.07 -0.03 0.01 0.02 10 1 -0.20 -0.04 0.23 0.30 0.01 0.02 0.42 -0.21 -0.10 11 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 -0.42 -0.21 0.10 12 1 -0.28 0.08 -0.22 0.04 0.00 0.07 0.03 0.01 -0.02 13 1 0.10 -0.05 0.13 0.24 0.02 0.23 -0.31 0.16 -0.31 14 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 0.31 0.16 0.31 15 6 0.06 -0.07 0.09 0.02 0.00 0.09 0.01 -0.02 0.00 16 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 -0.01 -0.02 0.00 17 6 0.00 0.02 0.00 -0.19 0.00 -0.16 0.00 0.00 0.00 18 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 -0.03 0.01 19 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 -0.03 -0.01 20 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 0.05 0.00 21 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 -0.05 0.00 22 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 -0.04 -0.01 -0.05 23 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 0.04 -0.01 0.05 7 8 9 A A A Frequencies -- 244.2602 278.3735 369.6641 Red. masses -- 6.9576 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2550 0.6310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 3 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 4 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 5 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 6 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 7 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 8 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 9 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 10 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 11 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 12 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 13 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 14 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 15 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 16 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 17 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 18 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 19 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 20 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 21 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 22 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 23 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 10 11 12 A A A Frequencies -- 507.8227 539.4789 592.9143 Red. masses -- 4.7176 4.0280 3.8951 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5666 0.8389 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 0.20 0.21 -0.14 0.00 -0.04 -0.06 -0.16 2 6 -0.14 0.04 -0.20 -0.21 -0.14 0.00 0.04 -0.06 0.16 3 6 0.11 0.05 0.02 -0.02 -0.03 0.14 -0.11 -0.03 0.01 4 6 0.02 -0.11 -0.05 -0.03 0.15 0.16 -0.01 0.06 0.04 5 6 -0.02 -0.11 0.05 0.03 0.15 -0.16 0.01 0.06 -0.04 6 6 -0.11 0.05 -0.02 0.02 -0.03 -0.14 0.10 -0.04 -0.01 7 1 0.31 -0.03 0.37 0.45 -0.05 0.11 -0.18 0.04 -0.33 8 1 -0.31 -0.03 -0.37 -0.45 -0.05 -0.11 0.18 0.04 0.33 9 1 -0.03 0.03 0.06 0.01 -0.05 -0.10 0.05 -0.02 -0.02 10 1 -0.10 -0.10 0.06 -0.09 0.09 0.25 0.17 0.03 -0.11 11 1 0.10 -0.10 -0.06 0.09 0.09 -0.25 -0.17 0.03 0.11 12 1 0.03 0.03 -0.06 -0.01 -0.05 0.10 -0.05 -0.02 0.02 13 1 0.02 -0.10 0.17 0.08 0.09 -0.12 -0.05 0.08 -0.25 14 1 -0.02 -0.10 -0.17 -0.08 0.09 0.12 0.05 0.08 0.25 15 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 16 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 17 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 18 1 0.13 0.03 0.12 -0.10 0.05 -0.11 0.24 -0.04 0.23 19 1 -0.13 0.03 -0.12 0.10 0.05 0.11 -0.24 -0.04 -0.23 20 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 21 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 8 0.06 0.03 0.06 -0.01 0.01 -0.01 0.05 0.03 0.06 23 8 -0.06 0.03 -0.06 0.01 0.01 0.01 -0.05 0.03 -0.06 13 14 15 A A A Frequencies -- 595.6408 707.3978 745.7539 Red. masses -- 5.4318 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5964 1.8726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 2 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 3 6 -0.02 0.31 -0.02 0.01 0.05 0.01 -0.01 -0.01 -0.01 4 6 0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 5 6 0.05 -0.05 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 6 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 7 1 -0.03 0.21 0.08 0.31 -0.03 0.24 0.27 -0.07 0.22 8 1 -0.03 -0.21 0.08 0.31 0.03 0.24 0.27 0.07 0.22 9 1 -0.04 0.30 -0.09 0.39 0.11 0.24 0.20 0.02 0.13 10 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 0.05 -0.04 -0.05 11 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 12 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 13 1 0.09 0.04 0.04 0.00 0.02 0.02 0.03 -0.04 0.07 14 1 0.09 -0.04 0.04 0.00 -0.02 0.02 0.03 0.04 0.07 15 6 0.05 0.02 0.07 0.01 -0.02 -0.03 -0.09 -0.02 0.09 16 6 0.05 -0.02 0.07 0.01 0.02 -0.03 -0.09 0.02 0.09 17 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.13 0.00 -0.13 18 1 0.20 0.00 0.14 -0.26 0.06 -0.19 0.14 0.22 -0.04 19 1 0.20 0.00 0.14 -0.26 -0.06 -0.19 0.14 -0.22 -0.04 20 1 0.02 0.00 -0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 21 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 22 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 23 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.9000 811.9936 834.9265 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7268 0.0034 19.2680 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.10 0.04 -0.02 -0.06 0.01 0.00 2 6 0.03 0.00 0.03 0.10 0.04 0.03 0.06 0.01 0.00 3 6 0.02 0.05 0.00 0.02 -0.06 0.01 0.02 -0.02 0.01 4 6 0.03 0.03 0.02 0.03 0.02 0.03 0.02 0.01 0.06 5 6 0.03 -0.03 0.02 -0.03 0.02 -0.03 -0.02 0.01 -0.06 6 6 0.02 -0.05 0.00 -0.02 -0.06 -0.01 -0.02 -0.02 -0.01 7 1 -0.22 0.09 -0.21 0.15 0.00 0.17 0.14 -0.04 0.18 8 1 -0.22 -0.09 -0.21 -0.15 0.00 -0.17 -0.14 -0.04 -0.18 9 1 -0.06 0.03 -0.08 -0.47 -0.14 -0.25 -0.17 -0.05 -0.10 10 1 -0.15 0.12 0.15 -0.06 0.03 0.11 -0.07 -0.02 0.15 11 1 -0.15 -0.12 0.15 0.06 0.03 -0.11 0.07 -0.02 -0.15 12 1 -0.06 -0.03 -0.08 0.47 -0.14 0.25 0.17 -0.05 0.10 13 1 -0.07 0.09 -0.16 0.00 0.04 0.10 0.03 -0.01 0.05 14 1 -0.07 -0.09 -0.16 0.00 0.04 -0.10 -0.03 -0.02 -0.05 15 6 0.01 -0.02 0.00 0.08 -0.07 -0.02 -0.08 0.06 0.05 16 6 0.01 0.02 0.00 -0.08 -0.07 0.02 0.08 0.06 -0.05 17 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 18 1 -0.37 0.21 -0.32 -0.18 0.05 -0.21 0.36 -0.21 0.42 19 1 -0.36 -0.21 -0.32 0.18 0.05 0.21 -0.36 -0.21 -0.42 20 1 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 21 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 22 8 -0.01 0.03 0.00 -0.04 0.05 0.03 0.00 -0.01 0.01 23 8 -0.01 -0.03 0.00 0.04 0.05 -0.03 0.00 -0.01 -0.01 19 20 21 A A A Frequencies -- 840.1805 855.6483 875.8248 Red. masses -- 2.2467 1.4309 3.2613 Frc consts -- 0.9344 0.6172 1.4739 IR Inten -- 0.0201 0.2014 20.3584 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.05 -0.01 -0.01 -0.04 -0.04 0.02 -0.03 2 6 0.05 0.01 -0.05 -0.02 0.01 -0.04 0.04 0.02 0.03 3 6 0.03 0.08 -0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 4 6 -0.11 0.14 0.10 0.05 0.06 0.08 0.02 0.01 -0.01 5 6 -0.11 -0.14 0.10 0.05 -0.06 0.08 -0.02 0.01 0.01 6 6 0.03 -0.08 -0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 7 1 0.03 0.02 -0.09 0.26 0.01 0.14 0.13 0.01 0.10 8 1 0.03 -0.02 -0.09 0.26 -0.01 0.14 -0.13 0.01 -0.10 9 1 0.01 0.07 -0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 10 1 0.21 -0.15 -0.06 -0.22 0.31 0.21 0.00 0.03 0.00 11 1 0.21 0.15 -0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 12 1 0.01 -0.07 -0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 13 1 0.08 -0.41 0.35 -0.13 0.18 -0.17 -0.01 0.04 0.05 14 1 0.08 0.41 0.35 -0.13 -0.18 -0.17 0.01 0.04 -0.05 15 6 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.17 0.08 16 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 17 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 18 1 -0.04 0.04 -0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 19 1 -0.04 -0.04 -0.03 0.18 0.12 0.16 0.35 0.38 0.20 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 21 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 23 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 22 23 24 A A A Frequencies -- 924.8034 948.6724 961.8728 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6129 48.4266 1.5855 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 2 6 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.03 0.04 3 6 0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 4 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 5 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 6 6 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 7 1 0.22 0.24 -0.07 0.22 0.03 0.11 -0.25 0.10 -0.20 8 1 -0.22 0.24 0.07 -0.22 0.03 -0.11 -0.24 -0.10 -0.19 9 1 0.05 -0.11 0.26 0.06 -0.02 0.08 0.50 0.07 0.15 10 1 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 11 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 12 1 -0.05 -0.11 -0.25 -0.05 -0.02 -0.08 0.50 -0.07 0.15 13 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 14 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 15 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 16 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 17 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 18 1 0.01 -0.10 0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 19 1 -0.01 -0.10 -0.11 -0.39 0.20 0.06 0.12 0.20 0.15 20 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 21 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 22 8 -0.01 0.04 0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 23 8 0.01 0.04 -0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 25 26 27 A A A Frequencies -- 962.4943 1007.0749 1012.0956 Red. masses -- 1.7863 5.4125 1.7600 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9673 19.6778 7.3883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.12 0.00 -0.01 -0.03 0.08 -0.06 -0.05 2 6 0.03 -0.04 0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 3 6 -0.01 0.10 -0.02 0.02 0.03 0.04 0.05 0.09 0.04 4 6 -0.02 -0.04 -0.06 -0.01 -0.02 -0.01 0.02 -0.03 -0.08 5 6 0.02 -0.04 0.06 -0.01 0.02 -0.01 -0.02 -0.03 0.08 6 6 0.01 0.10 0.02 0.02 -0.03 0.04 -0.05 0.09 -0.04 7 1 0.51 -0.13 0.33 0.09 -0.01 0.04 -0.15 0.02 -0.27 8 1 -0.52 -0.13 -0.33 0.09 0.01 0.04 0.15 0.02 0.27 9 1 0.13 0.11 -0.01 -0.23 0.00 -0.02 -0.49 0.00 -0.33 10 1 0.06 -0.07 -0.12 0.04 -0.12 0.00 0.01 -0.05 -0.06 11 1 -0.06 -0.08 0.12 0.04 0.12 0.00 -0.01 -0.05 0.06 12 1 -0.13 0.11 0.01 -0.23 0.00 -0.02 0.49 0.00 0.34 13 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 14 1 0.02 -0.06 0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 15 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 -0.02 0.02 -0.01 16 6 0.01 -0.01 0.01 0.21 0.06 -0.18 0.02 0.02 0.01 17 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 18 1 -0.07 -0.04 -0.01 0.15 -0.24 -0.08 0.08 -0.01 0.05 19 1 0.07 -0.04 0.01 0.15 0.24 -0.08 -0.08 -0.01 -0.05 20 1 0.00 -0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 21 1 0.00 -0.06 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 22 8 0.00 0.02 0.00 -0.05 0.17 0.02 -0.01 -0.01 0.00 23 8 0.00 0.02 0.00 -0.05 -0.16 0.02 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1022.2366 1053.6333 1071.1425 Red. masses -- 2.7683 1.9941 2.0401 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1907 5.9460 96.9474 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.11 -0.07 0.03 -0.02 -0.06 -0.01 0.03 0.00 2 6 0.11 0.11 -0.07 -0.03 -0.02 0.06 -0.01 -0.03 0.00 3 6 -0.05 0.13 -0.02 -0.07 0.04 -0.05 0.03 0.00 0.04 4 6 -0.03 -0.15 0.06 0.17 -0.01 0.01 0.01 0.01 -0.02 5 6 -0.03 0.15 0.06 -0.17 -0.01 -0.01 0.01 -0.01 -0.02 6 6 -0.05 -0.13 -0.02 0.07 0.04 0.05 0.03 0.00 0.04 7 1 -0.03 -0.07 -0.21 0.00 -0.01 -0.08 0.05 0.08 0.01 8 1 -0.03 0.07 -0.21 0.00 -0.01 0.08 0.05 -0.08 0.01 9 1 -0.15 0.17 0.33 0.13 0.07 0.06 -0.14 -0.03 -0.08 10 1 -0.03 -0.17 0.06 -0.25 0.05 0.38 0.00 -0.12 0.05 11 1 -0.03 0.17 0.06 0.25 0.05 -0.38 0.00 0.12 0.05 12 1 -0.15 -0.17 0.33 -0.13 0.07 -0.06 -0.14 0.03 -0.08 13 1 -0.05 0.32 0.23 0.02 -0.13 0.44 0.03 -0.10 -0.06 14 1 -0.05 -0.32 0.23 -0.02 -0.13 -0.44 0.03 0.10 -0.06 15 6 -0.01 -0.02 0.00 0.03 -0.01 -0.03 0.04 -0.11 -0.03 16 6 -0.01 0.02 0.00 -0.03 -0.01 0.03 0.04 0.11 -0.03 17 6 0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 -0.13 18 1 0.01 -0.13 0.09 0.06 0.00 -0.03 -0.29 -0.50 0.16 19 1 0.01 0.13 0.09 -0.06 0.00 0.03 -0.29 0.50 0.16 20 1 0.01 0.00 -0.02 0.00 0.05 0.00 0.09 0.00 -0.11 21 1 0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 -0.11 22 8 -0.01 0.00 0.01 0.02 0.01 -0.01 -0.08 0.00 0.06 23 8 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.08 0.00 0.06 31 32 33 A A A Frequencies -- 1095.3057 1111.4545 1158.1961 Red. masses -- 3.1549 1.7231 1.4831 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6395 0.6253 6.9888 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.04 0.10 0.03 0.00 0.00 0.00 2 6 -0.02 -0.01 0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 3 6 -0.02 0.01 -0.02 0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.04 0.00 0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 5 6 -0.04 0.00 -0.01 -0.02 0.11 0.05 0.00 0.00 0.00 6 6 0.02 0.01 0.02 0.04 0.00 -0.06 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.02 0.13 0.47 -0.10 0.01 0.02 -0.01 8 1 0.01 -0.01 0.02 0.13 -0.47 -0.10 0.01 -0.02 -0.01 9 1 0.04 0.03 0.01 0.10 -0.03 -0.31 -0.02 0.00 0.02 10 1 -0.05 0.01 0.08 -0.03 -0.24 0.11 -0.01 -0.03 0.02 11 1 0.05 0.01 -0.08 -0.03 0.24 0.11 -0.01 0.03 0.02 12 1 -0.04 0.03 -0.01 0.10 0.03 -0.31 -0.02 0.00 0.02 13 1 0.01 -0.05 0.09 -0.01 0.16 0.12 0.01 -0.03 -0.02 14 1 -0.01 -0.05 -0.09 -0.01 -0.16 0.12 0.01 0.03 -0.02 15 6 -0.13 0.00 0.21 -0.01 0.01 0.00 -0.02 -0.01 0.01 16 6 0.13 0.00 -0.21 -0.01 -0.01 0.00 -0.02 0.01 0.01 17 6 0.00 0.12 0.00 -0.01 0.00 0.01 0.12 0.00 0.14 18 1 -0.58 0.12 -0.04 0.03 0.03 0.00 -0.02 -0.01 0.01 19 1 0.58 0.12 0.04 0.03 -0.03 0.00 -0.02 0.01 0.01 20 1 0.00 -0.19 0.00 -0.01 0.00 0.01 -0.61 0.00 0.29 21 1 0.00 -0.16 0.00 -0.01 0.00 0.01 0.27 0.00 -0.65 22 8 -0.10 -0.04 0.10 0.01 0.00 0.00 -0.02 0.01 -0.05 23 8 0.10 -0.04 -0.10 0.01 0.00 0.00 -0.02 -0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5427 1184.7836 1206.1930 Red. masses -- 1.1409 1.1724 1.8402 Frc consts -- 0.9432 0.9696 1.5774 IR Inten -- 47.0269 0.0017 208.2066 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.02 -0.03 0.02 0.00 0.01 0.00 2 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.00 -0.01 0.00 3 6 -0.02 0.00 0.01 -0.04 0.04 0.05 0.01 -0.01 0.00 4 6 0.01 0.02 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 5 6 0.01 -0.02 0.00 -0.01 0.01 0.01 -0.02 0.00 0.01 6 6 -0.02 0.00 0.01 0.04 0.04 -0.05 0.01 0.01 0.00 7 1 0.17 0.38 -0.15 -0.16 -0.36 0.15 0.10 0.23 -0.09 8 1 0.17 -0.38 -0.15 0.16 -0.36 -0.15 0.10 -0.23 -0.09 9 1 -0.18 0.02 0.37 -0.29 0.05 0.46 -0.10 0.00 0.18 10 1 -0.02 -0.03 0.05 0.01 0.10 -0.05 0.07 0.27 -0.20 11 1 -0.02 0.03 0.05 -0.01 0.10 0.05 0.07 -0.27 -0.20 12 1 -0.18 -0.02 0.37 0.29 0.05 -0.46 -0.10 0.00 0.18 13 1 0.06 -0.28 -0.19 -0.01 0.06 0.04 -0.02 0.01 0.02 14 1 0.06 0.28 -0.19 0.01 0.06 -0.04 -0.02 -0.01 0.02 15 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.06 0.05 -0.05 16 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 17 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 -0.06 18 1 0.00 -0.03 0.05 0.00 0.00 -0.01 0.31 0.31 -0.18 19 1 0.00 0.03 0.05 0.00 0.00 0.01 0.31 -0.31 -0.18 20 1 0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 -0.03 21 1 -0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 -0.09 22 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 0.08 23 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 0.08 37 38 39 A A A Frequencies -- 1208.1324 1236.3046 1298.8964 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.2966 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 5 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 6 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 7 1 0.00 0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 8 1 0.00 0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 9 1 0.01 0.00 -0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 10 1 0.00 -0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 11 1 0.00 -0.01 0.00 0.10 -0.41 -0.33 -0.04 0.51 0.21 12 1 -0.01 0.00 0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 13 1 0.00 0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 14 1 0.00 0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 15 6 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 16 6 0.00 0.00 0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 17 6 0.00 0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.02 0.03 -0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 19 1 -0.02 0.03 0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 20 1 0.00 0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 21 1 0.00 -0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 8 0.02 -0.01 0.02 0.03 0.01 -0.03 0.00 0.00 0.00 23 8 -0.02 -0.01 -0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2840 1318.7109 1371.3556 Red. masses -- 1.2656 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.05 -0.02 -0.04 0.02 2 6 0.00 0.00 0.00 0.05 -0.05 -0.05 0.02 -0.04 -0.02 3 6 0.00 0.00 0.00 -0.05 -0.02 0.10 0.02 -0.01 -0.03 4 6 0.00 0.00 -0.01 0.01 0.12 -0.08 0.02 0.08 -0.06 5 6 0.00 0.00 0.01 0.01 -0.12 -0.08 -0.02 0.08 0.06 6 6 0.00 0.00 0.00 -0.05 0.02 0.10 -0.02 -0.01 0.03 7 1 -0.01 -0.01 0.00 0.09 0.14 -0.09 0.11 0.24 -0.09 8 1 0.01 -0.01 0.00 0.09 -0.14 -0.09 -0.11 0.24 0.09 9 1 0.00 0.00 0.00 0.02 -0.02 0.02 -0.17 -0.01 0.28 10 1 -0.01 -0.05 0.03 -0.07 -0.23 0.17 -0.08 -0.24 0.18 11 1 0.01 -0.05 -0.03 -0.07 0.23 0.17 0.08 -0.24 -0.18 12 1 0.00 0.00 0.00 0.02 0.02 0.02 0.17 -0.01 -0.28 13 1 -0.01 0.04 0.01 -0.09 0.42 0.34 0.06 -0.36 -0.27 14 1 0.01 0.04 -0.01 -0.09 -0.42 0.34 -0.06 -0.36 0.27 15 6 0.06 0.06 -0.05 -0.02 -0.03 -0.01 0.00 0.00 0.00 16 6 -0.06 0.06 0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 -0.46 0.23 0.16 0.08 -0.04 0.00 0.00 0.00 19 1 0.38 -0.46 -0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 20 1 0.00 0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 21 1 0.00 0.25 0.00 -0.01 0.00 0.03 0.00 -0.03 0.00 22 8 -0.01 -0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 -0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4385 1453.8211 1464.5492 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0459 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 -0.03 -0.06 0.03 0.00 0.00 0.00 2 6 -0.01 0.06 0.00 -0.03 0.06 0.03 0.00 0.00 0.00 3 6 -0.04 -0.04 0.09 0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 0.03 0.05 -0.09 0.01 0.07 0.00 0.00 0.01 0.00 5 6 -0.03 0.05 0.09 0.01 -0.07 0.00 0.00 0.01 0.00 6 6 0.04 -0.04 -0.09 0.02 0.05 -0.08 0.00 0.00 0.00 7 1 -0.20 -0.39 0.16 0.05 0.07 0.00 0.00 -0.01 0.01 8 1 0.20 -0.39 -0.16 0.05 -0.07 0.00 0.00 -0.01 -0.01 9 1 0.21 -0.05 -0.30 -0.04 -0.03 0.27 0.01 0.00 0.00 10 1 -0.07 -0.16 0.11 -0.02 -0.24 0.17 0.02 -0.02 -0.01 11 1 0.07 -0.16 -0.11 -0.02 0.24 0.17 -0.02 -0.02 0.01 12 1 -0.21 -0.05 0.30 -0.04 0.03 0.27 -0.01 0.00 0.00 13 1 0.01 -0.24 -0.16 -0.07 0.20 0.11 0.02 -0.05 0.00 14 1 -0.01 -0.24 0.16 -0.07 -0.20 0.11 -0.02 -0.05 0.00 15 6 0.00 0.00 0.00 0.07 0.21 -0.01 -0.04 -0.03 0.03 16 6 0.00 0.00 0.00 0.07 -0.21 -0.01 0.04 -0.03 -0.03 17 6 0.00 0.01 0.00 0.02 0.00 -0.02 0.00 -0.12 0.00 18 1 0.01 0.00 0.01 -0.39 -0.15 0.17 0.10 0.14 -0.05 19 1 -0.01 0.00 -0.01 -0.39 0.15 0.17 -0.10 0.14 0.05 20 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 0.70 0.00 21 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 0.64 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 0.03 23 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 -0.03 46 47 48 A A A Frequencies -- 1482.8110 1521.1473 1540.2827 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8111 IR Inten -- 17.0265 1.3331 6.2110 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 0.02 0.06 -0.02 2 6 0.02 0.11 -0.03 -0.02 0.01 0.02 0.02 -0.06 -0.02 3 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 -0.02 0.02 0.02 4 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 0.01 -0.04 -0.05 5 6 0.01 0.03 -0.01 0.01 0.04 -0.04 0.01 0.04 -0.05 6 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 -0.02 -0.02 0.02 7 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 -0.03 -0.05 0.02 8 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 -0.03 0.05 0.02 9 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 0.02 -0.03 10 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 11 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 12 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 -0.02 -0.03 13 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 14 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 0.23 0.26 0.34 15 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 16 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 17 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 18 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 0.05 19 1 -0.11 0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 0.05 20 1 -0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 -0.02 21 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.08 22 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1559.5845 1583.0455 1601.7114 Red. masses -- 2.9907 1.0960 3.6474 Frc consts -- 4.2859 1.6183 5.5132 IR Inten -- 8.0773 7.1225 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 -0.05 0.00 0.00 0.00 0.16 0.12 -0.16 2 6 0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 0.16 3 6 -0.05 0.08 0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 4 6 -0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 0.03 5 6 -0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 6 6 -0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 7 1 -0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 8 1 -0.15 0.21 0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 9 1 -0.06 0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 10 1 0.28 -0.08 -0.22 0.04 -0.03 -0.03 -0.11 0.06 0.09 11 1 0.28 0.09 -0.22 0.04 0.03 -0.03 0.11 0.07 -0.09 12 1 -0.06 -0.09 0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 13 1 -0.14 0.07 -0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 14 1 -0.14 -0.07 -0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 15 6 0.00 0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 -0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 17 6 0.01 0.00 -0.01 -0.06 0.00 0.06 0.00 0.00 0.00 18 1 -0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 0.01 19 1 -0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 20 1 -0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 21 1 0.00 0.00 0.04 0.09 0.00 -0.68 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4171 3020.9012 3036.3404 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5763 106.6117 72.4741 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 5 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 -0.46 -0.22 -0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 11 1 0.46 -0.22 0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 1 -0.12 -0.04 0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 14 1 0.12 -0.04 -0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 21 1 0.00 0.00 0.00 -0.52 0.00 -0.11 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2215 3069.1199 3087.3870 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1576 6.0495 6.1418 IR Inten -- 86.5388 7.6588 35.9183 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 5 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 10 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 11 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 13 1 0.06 0.02 -0.02 0.62 0.25 -0.18 0.60 0.24 -0.18 14 1 0.06 -0.02 -0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 21 1 0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4881 3159.2489 3171.8827 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9214 5.7968 49.5583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 2 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 7 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 -0.25 0.25 0.36 8 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 9 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.49 -0.04 10 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 11 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 12 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 0.05 0.49 0.04 13 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 14 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8072 3290.9021 3307.6407 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7689 0.0858 1.5879 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 16 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.18 0.43 0.53 19 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.18 -0.43 0.53 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.861771782.015471902.34433 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 -0.00003 Z 0.01599 0.00003 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91006 1.01275 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509190.1 (Joules/Mol) 121.69936 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.77 177.52 194.44 249.00 287.90 (Kelvin) 351.44 400.52 531.86 730.64 776.19 853.07 856.99 1017.79 1072.97 1126.42 1168.28 1201.27 1208.83 1231.09 1260.12 1330.58 1364.93 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.13 1575.90 1599.13 1666.38 1704.29 1704.64 1735.44 1738.23 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.38 4346.40 4368.61 4404.41 4415.77 4442.06 4537.16 4545.45 4563.63 4583.66 4734.87 4758.95 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159506 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.076 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.637 23.557 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.428998D-73 -73.367545 -168.935015 Total V=0 0.689599D+16 15.838597 36.469717 Vib (Bot) 0.908333D-87 -87.041755 -200.421047 Vib (Bot) 1 0.208345D+01 0.318782 0.734023 Vib (Bot) 2 0.165499D+01 0.218796 0.503796 Vib (Bot) 3 0.150652D+01 0.177976 0.409805 Vib (Bot) 4 0.116327D+01 0.065680 0.151234 Vib (Bot) 5 0.996429D+00 -0.001554 -0.003577 Vib (Bot) 6 0.801184D+00 -0.096268 -0.221665 Vib (Bot) 7 0.691253D+00 -0.160363 -0.369250 Vib (Bot) 8 0.492611D+00 -0.307495 -0.708034 Vib (Bot) 9 0.321389D+00 -0.492969 -1.135103 Vib (Bot) 10 0.293826D+00 -0.531910 -1.224767 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371706 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379077 Vib (V=0) 0.146011D+03 2.164387 4.983684 Vib (V=0) 1 0.264260D+01 0.422032 0.971764 Vib (V=0) 2 0.222887D+01 0.348085 0.801496 Vib (V=0) 3 0.208733D+01 0.319591 0.735886 Vib (V=0) 4 0.176617D+01 0.247033 0.568815 Vib (V=0) 5 0.161484D+01 0.208130 0.479237 Vib (V=0) 6 0.144440D+01 0.159688 0.367696 Vib (V=0) 7 0.135313D+01 0.131339 0.302420 Vib (V=0) 8 0.120190D+01 0.079869 0.183905 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640665D+06 5.806631 13.370262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003888 -0.000001313 0.000005448 2 6 0.000004515 -0.000001210 -0.000002246 3 6 -0.000005300 0.000000633 0.000001114 4 6 0.000001123 -0.000000093 0.000004494 5 6 0.000000118 -0.000001422 -0.000001598 6 6 0.000002842 0.000004033 -0.000001814 7 1 -0.000000976 0.000000110 -0.000000733 8 1 -0.000000605 -0.000000316 -0.000000240 9 1 0.000001605 0.000000218 -0.000001376 10 1 -0.000001483 0.000000246 0.000001273 11 1 0.000001322 -0.000000571 -0.000000226 12 1 -0.000001498 0.000000678 -0.000001679 13 1 -0.000000485 -0.000001043 0.000002980 14 1 0.000000426 0.000001203 -0.000002430 15 6 -0.000002823 -0.000002411 -0.000002129 16 6 0.000009399 0.000003917 0.000000470 17 6 -0.000002480 -0.000001756 -0.000000651 18 1 0.000001400 0.000000995 0.000001426 19 1 0.000000367 0.000000638 -0.000000919 20 1 -0.000000400 -0.000000508 -0.000001967 21 1 0.000000616 -0.000000657 -0.000000154 22 8 -0.000002686 0.000001234 -0.000001542 23 8 -0.000001110 -0.000002604 0.000002499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009399 RMS 0.000002289 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004784 RMS 0.000000931 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 --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32287 Eigenvalues --- 0.32448 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R16 D79 D77 D86 1 0.56541 0.56534 -0.16959 0.16958 0.14496 D83 D73 D75 R19 D11 1 -0.14494 -0.11839 0.11836 -0.11436 -0.11054 Angle between quadratic step and forces= 74.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009691 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37566 0.00000 0.00000 0.00023 0.00023 4.37589 R9 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R10 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R11 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R12 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.07028 0.00000 0.00000 0.00001 0.00001 2.07028 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37609 0.00000 0.00000 -0.00019 -0.00019 4.37590 R17 4.44073 0.00000 0.00000 0.00043 0.00043 4.44116 R18 4.44121 0.00000 0.00000 -0.00006 -0.00006 4.44116 R19 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R20 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R21 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R22 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R23 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R24 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R25 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R26 2.69178 0.00000 0.00000 0.00001 0.00001 2.69179 R27 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 A1 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A4 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A5 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A6 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A7 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A8 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A9 1.72739 0.00000 0.00000 -0.00006 -0.00006 1.72734 A10 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A11 1.63586 0.00000 0.00000 -0.00007 -0.00007 1.63579 A12 1.73920 0.00000 0.00000 0.00004 0.00004 1.73924 A13 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A14 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A15 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A16 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A17 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A18 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A19 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A20 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A21 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A22 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A23 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A24 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A25 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A26 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A27 1.72733 0.00000 0.00000 0.00000 0.00000 1.72733 A28 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A29 1.63566 0.00000 0.00000 0.00013 0.00013 1.63578 A30 1.73933 0.00000 0.00000 -0.00009 -0.00009 1.73924 A31 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A32 2.15557 0.00000 0.00000 0.00011 0.00011 2.15568 A33 1.86427 0.00000 0.00000 0.00002 0.00002 1.86429 A34 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A35 1.86557 0.00000 0.00000 0.00001 0.00001 1.86557 A36 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A37 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A38 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A39 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A40 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A41 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A42 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A43 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A44 1.99451 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A46 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A47 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A51 1.05557 0.00000 0.00000 -0.00004 -0.00004 1.05553 A52 1.82387 0.00000 0.00000 0.00012 0.00012 1.82398 A53 1.82403 0.00000 0.00000 -0.00005 -0.00005 1.82398 A54 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A55 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90002 D3 2.90010 0.00000 0.00000 -0.00008 -0.00008 2.90002 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 -0.60087 0.00000 0.00000 -0.00005 -0.00005 -0.60092 D6 2.99630 0.00000 0.00000 -0.00001 -0.00001 2.99630 D7 1.13874 0.00000 0.00000 0.00009 0.00009 1.13883 D8 2.78349 0.00000 0.00000 0.00001 0.00001 2.78350 D9 0.09748 0.00000 0.00000 0.00005 0.00005 0.09753 D10 -1.76008 0.00000 0.00000 0.00015 0.00015 -1.75993 D11 0.60099 0.00000 0.00000 -0.00006 -0.00006 0.60093 D12 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D13 -1.13888 0.00000 0.00000 0.00005 0.00005 -1.13883 D14 -2.78340 0.00000 0.00000 -0.00010 -0.00010 -2.78350 D15 -0.09755 0.00000 0.00000 0.00001 0.00001 -0.09754 D16 1.75991 0.00000 0.00000 0.00001 0.00001 1.75993 D17 -0.56943 0.00000 0.00000 0.00022 0.00022 -0.56921 D18 1.53572 0.00000 0.00000 0.00025 0.00025 1.53597 D19 -2.75028 0.00000 0.00000 0.00024 0.00024 -2.75004 D20 3.01188 0.00000 0.00000 0.00013 0.00013 3.01200 D21 -1.16615 0.00000 0.00000 0.00015 0.00015 -1.16600 D22 0.83103 0.00000 0.00000 0.00015 0.00015 0.83118 D23 1.22207 0.00000 0.00000 0.00012 0.00012 1.22219 D24 -2.95596 0.00000 0.00000 0.00015 0.00015 -2.95582 D25 -0.95878 0.00000 0.00000 0.00014 0.00014 -0.95864 D26 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D27 -1.25619 0.00000 0.00000 -0.00002 -0.00002 -1.25621 D28 3.02082 0.00000 0.00000 -0.00002 -0.00002 3.02080 D29 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D30 2.90775 0.00000 0.00000 -0.00004 -0.00004 2.90771 D31 0.90158 0.00000 0.00000 -0.00003 -0.00003 0.90154 D32 3.11381 0.00000 0.00000 -0.00005 -0.00005 3.11376 D33 0.87107 0.00000 0.00000 -0.00005 -0.00005 0.87103 D34 -1.13510 0.00000 0.00000 -0.00004 -0.00004 -1.13514 D35 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D36 2.08952 0.00000 0.00000 -0.00033 -0.00033 2.08919 D37 -2.15966 0.00000 0.00000 -0.00033 -0.00033 -2.15999 D38 -2.08885 0.00000 0.00000 -0.00032 -0.00032 -2.08918 D39 0.00038 0.00000 0.00000 -0.00037 -0.00037 0.00000 D40 2.03439 0.00000 0.00000 -0.00038 -0.00038 2.03402 D41 2.16032 0.00000 0.00000 -0.00033 -0.00033 2.16000 D42 -2.03363 0.00000 0.00000 -0.00038 -0.00038 -2.03401 D43 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D44 1.77110 0.00000 0.00000 0.00013 0.00013 1.77124 D45 -0.42049 0.00000 0.00000 0.00017 0.00017 -0.42032 D46 -2.49240 0.00000 0.00000 0.00016 0.00016 -2.49224 D47 0.56899 0.00000 0.00000 0.00022 0.00022 0.56920 D48 -3.01218 0.00000 0.00000 0.00017 0.00017 -3.01200 D49 -1.22233 0.00000 0.00000 0.00014 0.00014 -1.22219 D50 -1.53622 0.00000 0.00000 0.00024 0.00024 -1.53598 D51 1.16580 0.00000 0.00000 0.00020 0.00020 1.16600 D52 2.95565 0.00000 0.00000 0.00017 0.00017 2.95581 D53 2.74979 0.00000 0.00000 0.00024 0.00024 2.75003 D54 -0.83138 0.00000 0.00000 0.00020 0.00020 -0.83118 D55 0.95847 0.00000 0.00000 0.00017 0.00017 0.95864 D56 0.41999 0.00000 0.00000 0.00032 0.00032 0.42031 D57 -1.77153 0.00000 0.00000 0.00029 0.00029 -1.77124 D58 2.49192 0.00000 0.00000 0.00031 0.00031 2.49223 D59 -0.98647 0.00000 0.00000 -0.00005 -0.00005 -0.98652 D60 1.25628 0.00000 0.00000 -0.00006 -0.00006 1.25622 D61 -3.02073 0.00000 0.00000 -0.00008 -0.00008 -3.02080 D62 1.13279 0.00000 0.00000 -0.00005 -0.00005 1.13274 D63 -2.90764 0.00000 0.00000 -0.00007 -0.00007 -2.90771 D64 -0.90146 0.00000 0.00000 -0.00008 -0.00008 -0.90154 D65 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D66 -0.87098 0.00000 0.00000 -0.00004 -0.00004 -0.87103 D67 1.13520 0.00000 0.00000 -0.00005 -0.00005 1.13514 D68 -0.45425 0.00000 0.00000 -0.00018 -0.00018 -0.45443 D69 1.26807 0.00000 0.00000 -0.00030 -0.00030 1.26777 D70 0.45446 0.00000 0.00000 -0.00003 -0.00003 0.45443 D71 -1.26759 0.00000 0.00000 -0.00018 -0.00018 -1.26777 D72 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D73 1.76585 0.00000 0.00000 -0.00006 -0.00006 1.76579 D74 -2.00973 0.00000 0.00000 -0.00003 -0.00003 -2.00976 D75 -1.76582 0.00000 0.00000 0.00004 0.00004 -1.76578 D76 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D77 2.50766 0.00000 0.00000 -0.00002 -0.00002 2.50765 D78 2.00971 0.00000 0.00000 0.00004 0.00004 2.00976 D79 -2.50761 0.00000 0.00000 -0.00004 -0.00004 -2.50764 D80 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D81 1.90998 0.00000 0.00000 0.00002 0.00002 1.91001 D82 -0.09891 0.00000 0.00000 -0.00001 -0.00001 -0.09892 D83 -2.69580 0.00000 0.00000 0.00000 0.00000 -2.69580 D84 -1.91003 0.00000 0.00000 0.00003 0.00003 -1.91001 D85 0.09890 0.00000 0.00000 0.00002 0.00002 0.09893 D86 2.69574 0.00000 0.00000 0.00006 0.00006 2.69579 D87 2.59450 0.00000 0.00000 0.00002 0.00002 2.59452 D88 -2.59451 0.00000 0.00000 -0.00001 -0.00001 -2.59452 D89 -1.57648 0.00000 0.00000 0.00002 0.00002 -1.57646 D90 -0.48230 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D91 0.48230 0.00000 0.00000 0.00002 0.00002 0.48232 D92 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D93 1.92724 0.00000 0.00000 -0.00004 -0.00004 1.92720 D94 -2.24088 0.00000 0.00000 -0.00004 -0.00004 -2.24092 D95 -0.15836 0.00000 0.00000 -0.00003 -0.00003 -0.15839 D96 -1.92723 0.00000 0.00000 0.00003 0.00003 -1.92720 D97 2.24089 0.00000 0.00000 0.00003 0.00003 2.24092 D98 0.15836 0.00000 0.00000 0.00003 0.00003 0.15839 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000521 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-2.732703D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3155 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0955 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,15) 2.3157 -DE/DX = 0.0 ! ! R17 R(13,20) 2.3499 -DE/DX = 0.0 ! ! R18 R(14,20) 2.3502 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3892 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0773 -DE/DX = 0.0 ! ! R21 R(15,23) 1.3929 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0987 -DE/DX = 0.0 ! ! R25 R(17,21) 1.098 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4244 -DE/DX = 0.0 ! ! R27 R(17,23) 1.4244 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4544 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7792 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2856 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4535 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7791 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2863 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2484 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2229 -DE/DX = 0.0 ! ! A9 A(2,3,16) 98.9724 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5325 -DE/DX = 0.0 ! ! A11 A(4,3,16) 93.7278 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.6489 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7312 -DE/DX = 0.0 ! ! A14 A(3,4,10) 107.6832 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.4942 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.2788 -DE/DX = 0.0 ! ! A17 A(5,4,14) 111.6644 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.6695 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7299 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.2795 -DE/DX = 0.0 ! ! A21 A(4,5,13) 111.6655 -DE/DX = 0.0 ! ! A22 A(6,5,11) 107.6878 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.4899 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6689 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2529 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2216 -DE/DX = 0.0 ! ! A27 A(1,6,15) 98.9687 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5329 -DE/DX = 0.0 ! ! A29 A(5,6,15) 93.7162 -DE/DX = 0.0 ! ! A30 A(12,6,15) 99.6561 -DE/DX = 0.0 ! ! A31 A(5,13,20) 123.5194 -DE/DX = 0.0 ! ! A32 A(4,14,20) 123.5048 -DE/DX = 0.0 ! ! A33 A(6,15,16) 106.815 -DE/DX = 0.0 ! ! A34 A(6,15,18) 88.4735 -DE/DX = 0.0 ! ! A35 A(6,15,23) 106.889 -DE/DX = 0.0 ! ! A36 A(16,15,18) 127.1133 -DE/DX = 0.0 ! ! A37 A(16,15,23) 108.9919 -DE/DX = 0.0 ! ! A38 A(18,15,23) 114.2779 -DE/DX = 0.0 ! ! A39 A(3,16,15) 106.8177 -DE/DX = 0.0 ! ! A40 A(3,16,19) 88.4756 -DE/DX = 0.0 ! ! A41 A(3,16,22) 106.886 -DE/DX = 0.0 ! ! A42 A(15,16,19) 127.1112 -DE/DX = 0.0 ! ! A43 A(15,16,22) 108.9931 -DE/DX = 0.0 ! ! A44 A(19,16,22) 114.2773 -DE/DX = 0.0 ! ! A45 A(20,17,21) 110.0605 -DE/DX = 0.0 ! ! A46 A(20,17,22) 109.8869 -DE/DX = 0.0 ! ! A47 A(20,17,23) 109.887 -DE/DX = 0.0 ! ! A48 A(21,17,22) 109.7873 -DE/DX = 0.0 ! ! A49 A(21,17,23) 109.7872 -DE/DX = 0.0 ! ! A50 A(22,17,23) 107.3904 -DE/DX = 0.0 ! ! A51 A(13,20,14) 60.4797 -DE/DX = 0.0 ! ! A52 A(13,20,17) 104.4998 -DE/DX = 0.0 ! ! A53 A(14,20,17) 104.5092 -DE/DX = 0.0 ! ! A54 A(16,22,17) 106.882 -DE/DX = 0.0 ! ! A55 A(15,23,17) 106.8824 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0011 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -166.1602 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 166.1636 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0023 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -34.4275 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.6756 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 65.2448 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 159.4824 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.5855 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) -100.8453 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 34.4339 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.6781 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -65.2533 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -159.4773 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.5893 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 100.8355 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -32.6262 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 87.9904 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -157.5794 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.5677 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.8157 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 47.6145 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 70.0192 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -169.3642 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) -54.934 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) 56.5245 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -71.9745 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) 173.0801 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) -64.8989 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 166.602 -DE/DX = 0.0 ! ! D31 D(4,3,16,22) 51.6567 -DE/DX = 0.0 ! ! D32 D(9,3,16,15) 178.4079 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) 49.9089 -DE/DX = 0.0 ! ! D34 D(9,3,16,22) -65.0364 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0162 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 119.7204 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -123.7392 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -119.6825 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0217 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.5621 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 123.7774 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -116.5184 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.022 -DE/DX = 0.0 ! ! D44 D(3,4,14,20) 101.4767 -DE/DX = 0.0 ! ! D45 D(5,4,14,20) -24.0922 -DE/DX = 0.0 ! ! D46 D(10,4,14,20) -142.8038 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 32.6007 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -172.5851 -DE/DX = 0.0 ! ! D49 D(4,5,6,15) -70.0342 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -88.0191 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 66.7952 -DE/DX = 0.0 ! ! D52 D(11,5,6,15) 169.346 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 157.5512 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -47.6345 -DE/DX = 0.0 ! ! D55 D(13,5,6,15) 54.9163 -DE/DX = 0.0 ! ! D56 D(4,5,13,20) 24.0638 -DE/DX = 0.0 ! ! D57 D(6,5,13,20) -101.5011 -DE/DX = 0.0 ! ! D58 D(11,5,13,20) 142.7764 -DE/DX = 0.0 ! ! D59 D(1,6,15,16) -56.5204 -DE/DX = 0.0 ! ! D60 D(1,6,15,18) 71.9796 -DE/DX = 0.0 ! ! D61 D(1,6,15,23) -173.0749 -DE/DX = 0.0 ! ! D62 D(5,6,15,16) 64.9043 -DE/DX = 0.0 ! ! D63 D(5,6,15,18) -166.5956 -DE/DX = 0.0 ! ! D64 D(5,6,15,23) -51.6501 -DE/DX = 0.0 ! ! D65 D(12,6,15,16) -178.4036 -DE/DX = 0.0 ! ! D66 D(12,6,15,18) -49.9036 -DE/DX = 0.0 ! ! D67 D(12,6,15,23) 65.042 -DE/DX = 0.0 ! ! D68 D(5,13,20,14) -26.0265 -DE/DX = 0.0 ! ! D69 D(5,13,20,17) 72.6552 -DE/DX = 0.0 ! ! D70 D(4,14,20,13) 26.0385 -DE/DX = 0.0 ! ! D71 D(4,14,20,17) -72.6274 -DE/DX = 0.0 ! ! D72 D(6,15,16,3) -0.0012 -DE/DX = 0.0 ! ! D73 D(6,15,16,19) 101.1756 -DE/DX = 0.0 ! ! D74 D(6,15,16,22) -115.1488 -DE/DX = 0.0 ! ! D75 D(18,15,16,3) -101.1739 -DE/DX = 0.0 ! ! D76 D(18,15,16,19) 0.0029 -DE/DX = 0.0 ! ! D77 D(18,15,16,22) 143.6785 -DE/DX = 0.0 ! ! D78 D(23,15,16,3) 115.148 -DE/DX = 0.0 ! ! D79 D(23,15,16,19) -143.6752 -DE/DX = 0.0 ! ! D80 D(23,15,16,22) 0.0004 -DE/DX = 0.0 ! ! D81 D(6,15,23,17) 109.4341 -DE/DX = 0.0 ! ! D82 D(16,15,23,17) -5.6673 -DE/DX = 0.0 ! ! D83 D(18,15,23,17) -154.4578 -DE/DX = 0.0 ! ! D84 D(3,16,22,17) -109.4367 -DE/DX = 0.0 ! ! D85 D(15,16,22,17) 5.6667 -DE/DX = 0.0 ! ! D86 D(19,16,22,17) 154.4543 -DE/DX = 0.0 ! ! D87 D(21,17,20,13) 148.6541 -DE/DX = 0.0 ! ! D88 D(21,17,20,14) -148.6544 -DE/DX = 0.0 ! ! D89 D(22,17,20,13) -90.3254 -DE/DX = 0.0 ! ! D90 D(22,17,20,14) -27.634 -DE/DX = 0.0 ! ! D91 D(23,17,20,13) 27.6339 -DE/DX = 0.0 ! ! D92 D(23,17,20,14) 90.3254 -DE/DX = 0.0 ! ! D93 D(20,17,22,16) 110.4226 -DE/DX = 0.0 ! ! D94 D(21,17,22,16) -128.3929 -DE/DX = 0.0 ! ! D95 D(23,17,22,16) -9.0733 -DE/DX = 0.0 ! ! D96 D(20,17,23,15) -110.4222 -DE/DX = 0.0 ! ! D97 D(21,17,23,15) 128.3933 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 22:08:26 2016.