Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8800. 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 21-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ns2214\Desktop\TS_COMP\Ex2\EXO\tsexopopns2214.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.10971 0.70373 -0.72672 H 2.64945 1.24413 -1.50198 C 2.10958 -0.70403 -0.7266 H 2.6492 -1.24465 -1.5018 C -2.40406 0.00006 0.41869 H -3.48748 0.00004 0.24038 H -2.19981 0.00018 1.49821 C 1.19415 1.36454 0.07812 H 1.08886 2.44471 -0.01254 C 0.79226 0.77926 1.4166 H 1.50732 1.1422 2.16794 H -0.1812 1.18372 1.71493 C 0.79232 -0.77892 1.41679 H -0.18102 -1.18336 1.71556 H 1.50767 -1.14162 2.16798 C 1.19391 -1.36452 0.07836 H 1.08842 -2.44469 -0.01207 C -0.7585 0.69453 -0.97107 H -0.5062 1.34445 -1.79233 C -0.75851 -0.69469 -0.97092 H -0.50625 -1.34477 -1.79206 O -1.81588 -1.14792 -0.1856 O -1.81588 1.14792 -0.18586 Add virtual bond connecting atoms H7 and H12 Dist= 4.44D+00. Add virtual bond connecting atoms H7 and H14 Dist= 4.44D+00. Add virtual bond connecting atoms C18 and C8 Dist= 4.38D+00. Add virtual bond connecting atoms C20 and C16 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 estimate D2E/DX2 ! ! R2 R(1,3) 1.4078 estimate D2E/DX2 ! ! R3 R(1,8) 1.3866 estimate D2E/DX2 ! ! R4 R(3,4) 1.0883 estimate D2E/DX2 ! ! R5 R(3,16) 1.3866 estimate D2E/DX2 ! ! R6 R(5,6) 1.098 estimate D2E/DX2 ! ! R7 R(5,7) 1.0987 estimate D2E/DX2 ! ! R8 R(5,22) 1.4244 estimate D2E/DX2 ! ! R9 R(5,23) 1.4244 estimate D2E/DX2 ! ! R10 R(7,12) 2.35 estimate D2E/DX2 ! ! R11 R(7,14) 2.3502 estimate D2E/DX2 ! ! R12 R(8,9) 1.0891 estimate D2E/DX2 ! ! R13 R(8,10) 1.5151 estimate D2E/DX2 ! ! R14 R(8,18) 2.3157 estimate D2E/DX2 ! ! R15 R(10,11) 1.0989 estimate D2E/DX2 ! ! R16 R(10,12) 1.0955 estimate D2E/DX2 ! ! R17 R(10,13) 1.5582 estimate D2E/DX2 ! ! R18 R(13,14) 1.0955 estimate D2E/DX2 ! ! R19 R(13,15) 1.0989 estimate D2E/DX2 ! ! R20 R(13,16) 1.5151 estimate D2E/DX2 ! ! R21 R(16,17) 1.0891 estimate D2E/DX2 ! ! R22 R(16,20) 2.3155 estimate D2E/DX2 ! ! R23 R(18,19) 1.0773 estimate D2E/DX2 ! ! R24 R(18,20) 1.3892 estimate D2E/DX2 ! ! R25 R(18,23) 1.3929 estimate D2E/DX2 ! ! R26 R(20,21) 1.0773 estimate D2E/DX2 ! ! R27 R(20,22) 1.3929 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7792 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.2856 estimate D2E/DX2 ! ! A3 A(3,1,8) 118.4543 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.7791 estimate D2E/DX2 ! ! A5 A(1,3,16) 118.4535 estimate D2E/DX2 ! ! A6 A(4,3,16) 120.2863 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0603 estimate D2E/DX2 ! ! A8 A(6,5,22) 109.7873 estimate D2E/DX2 ! ! A9 A(6,5,23) 109.7872 estimate D2E/DX2 ! ! A10 A(7,5,22) 109.8869 estimate D2E/DX2 ! ! A11 A(7,5,23) 109.8871 estimate D2E/DX2 ! ! A12 A(22,5,23) 107.3905 estimate D2E/DX2 ! ! A13 A(5,7,12) 104.4986 estimate D2E/DX2 ! ! A14 A(5,7,14) 104.5072 estimate D2E/DX2 ! ! A15 A(12,7,14) 60.4782 estimate D2E/DX2 ! ! A16 A(1,8,9) 119.2217 estimate D2E/DX2 ! ! A17 A(1,8,10) 120.2526 estimate D2E/DX2 ! ! A18 A(1,8,18) 98.9689 estimate D2E/DX2 ! ! A19 A(9,8,10) 115.5329 estimate D2E/DX2 ! ! A20 A(9,8,18) 99.6559 estimate D2E/DX2 ! ! A21 A(10,8,18) 93.7167 estimate D2E/DX2 ! ! A22 A(8,10,11) 107.6876 estimate D2E/DX2 ! ! A23 A(8,10,12) 109.4902 estimate D2E/DX2 ! ! A24 A(8,10,13) 112.73 estimate D2E/DX2 ! ! A25 A(11,10,12) 105.6688 estimate D2E/DX2 ! ! A26 A(11,10,13) 109.2794 estimate D2E/DX2 ! ! A27 A(12,10,13) 111.6654 estimate D2E/DX2 ! ! A28 A(7,12,10) 123.5191 estimate D2E/DX2 ! ! A29 A(10,13,14) 111.6644 estimate D2E/DX2 ! ! A30 A(10,13,15) 109.2789 estimate D2E/DX2 ! ! A31 A(10,13,16) 112.7311 estimate D2E/DX2 ! ! A32 A(14,13,15) 105.6695 estimate D2E/DX2 ! ! A33 A(14,13,16) 109.494 estimate D2E/DX2 ! ! A34 A(15,13,16) 107.6834 estimate D2E/DX2 ! ! A35 A(7,14,13) 123.5064 estimate D2E/DX2 ! ! A36 A(3,16,13) 120.2487 estimate D2E/DX2 ! ! A37 A(3,16,17) 119.2228 estimate D2E/DX2 ! ! A38 A(3,16,20) 98.9722 estimate D2E/DX2 ! ! A39 A(13,16,17) 115.5324 estimate D2E/DX2 ! ! A40 A(13,16,20) 93.7273 estimate D2E/DX2 ! ! A41 A(17,16,20) 99.6493 estimate D2E/DX2 ! ! A42 A(8,18,19) 88.4735 estimate D2E/DX2 ! ! A43 A(8,18,20) 106.8151 estimate D2E/DX2 ! ! A44 A(8,18,23) 106.8887 estimate D2E/DX2 ! ! A45 A(19,18,20) 127.1132 estimate D2E/DX2 ! ! A46 A(19,18,23) 114.2779 estimate D2E/DX2 ! ! A47 A(20,18,23) 108.992 estimate D2E/DX2 ! ! A48 A(16,20,18) 106.8175 estimate D2E/DX2 ! ! A49 A(16,20,21) 88.4757 estimate D2E/DX2 ! ! A50 A(16,20,22) 106.8859 estimate D2E/DX2 ! ! A51 A(18,20,21) 127.1113 estimate D2E/DX2 ! ! A52 A(18,20,22) 108.993 estimate D2E/DX2 ! ! A53 A(21,20,22) 114.2774 estimate D2E/DX2 ! ! A54 A(5,22,20) 106.8822 estimate D2E/DX2 ! ! A55 A(5,23,18) 106.8825 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0019 estimate D2E/DX2 ! ! D2 D(2,1,3,16) -166.1634 estimate D2E/DX2 ! ! D3 D(8,1,3,4) 166.1604 estimate D2E/DX2 ! ! D4 D(8,1,3,16) -0.0011 estimate D2E/DX2 ! ! D5 D(2,1,8,9) -5.5858 estimate D2E/DX2 ! ! D6 D(2,1,8,10) -159.4821 estimate D2E/DX2 ! ! D7 D(2,1,8,18) 100.8449 estimate D2E/DX2 ! ! D8 D(3,1,8,9) -171.6757 estimate D2E/DX2 ! ! D9 D(3,1,8,10) 34.4279 estimate D2E/DX2 ! ! D10 D(3,1,8,18) -65.2451 estimate D2E/DX2 ! ! D11 D(1,3,16,13) -34.4336 estimate D2E/DX2 ! ! D12 D(1,3,16,17) 171.6782 estimate D2E/DX2 ! ! D13 D(1,3,16,20) 65.253 estimate D2E/DX2 ! ! D14 D(4,3,16,13) 159.4774 estimate D2E/DX2 ! ! D15 D(4,3,16,17) 5.5891 estimate D2E/DX2 ! ! D16 D(4,3,16,20) -100.836 estimate D2E/DX2 ! ! D17 D(6,5,7,12) -148.6552 estimate D2E/DX2 ! ! D18 D(6,5,7,14) 148.6555 estimate D2E/DX2 ! ! D19 D(22,5,7,12) 90.3246 estimate D2E/DX2 ! ! D20 D(22,5,7,14) 27.6352 estimate D2E/DX2 ! ! D21 D(23,5,7,12) -27.6349 estimate D2E/DX2 ! ! D22 D(23,5,7,14) -90.3243 estimate D2E/DX2 ! ! D23 D(6,5,22,20) 128.3908 estimate D2E/DX2 ! ! D24 D(7,5,22,20) -110.4249 estimate D2E/DX2 ! ! D25 D(23,5,22,20) 9.071 estimate D2E/DX2 ! ! D26 D(6,5,23,18) -128.3911 estimate D2E/DX2 ! ! D27 D(7,5,23,18) 110.4246 estimate D2E/DX2 ! ! D28 D(22,5,23,18) -9.0713 estimate D2E/DX2 ! ! D29 D(5,7,12,10) -72.6523 estimate D2E/DX2 ! ! D30 D(14,7,12,10) 26.0275 estimate D2E/DX2 ! ! D31 D(5,7,14,13) 72.6269 estimate D2E/DX2 ! ! D32 D(12,7,14,13) -26.0383 estimate D2E/DX2 ! ! D33 D(1,8,10,11) 88.0177 estimate D2E/DX2 ! ! D34 D(1,8,10,12) -157.5526 estimate D2E/DX2 ! ! D35 D(1,8,10,13) -32.602 estimate D2E/DX2 ! ! D36 D(9,8,10,11) -66.7961 estimate D2E/DX2 ! ! D37 D(9,8,10,12) 47.6336 estimate D2E/DX2 ! ! D38 D(9,8,10,13) 172.5843 estimate D2E/DX2 ! ! D39 D(18,8,10,11) -169.3469 estimate D2E/DX2 ! ! D40 D(18,8,10,12) -54.9173 estimate D2E/DX2 ! ! D41 D(18,8,10,13) 70.0334 estimate D2E/DX2 ! ! D42 D(1,8,18,19) -71.9795 estimate D2E/DX2 ! ! D43 D(1,8,18,20) 56.5204 estimate D2E/DX2 ! ! D44 D(1,8,18,23) 173.0749 estimate D2E/DX2 ! ! D45 D(9,8,18,19) 49.9037 estimate D2E/DX2 ! ! D46 D(9,8,18,20) 178.4036 estimate D2E/DX2 ! ! D47 D(9,8,18,23) -65.0419 estimate D2E/DX2 ! ! D48 D(10,8,18,19) 166.5958 estimate D2E/DX2 ! ! D49 D(10,8,18,20) -64.9042 estimate D2E/DX2 ! ! D50 D(10,8,18,23) 51.6503 estimate D2E/DX2 ! ! D51 D(8,10,12,7) 101.4994 estimate D2E/DX2 ! ! D52 D(11,10,12,7) -142.7782 estimate D2E/DX2 ! ! D53 D(13,10,12,7) -24.0658 estimate D2E/DX2 ! ! D54 D(8,10,13,14) -123.7755 estimate D2E/DX2 ! ! D55 D(8,10,13,15) 119.6843 estimate D2E/DX2 ! ! D56 D(8,10,13,16) -0.0146 estimate D2E/DX2 ! ! D57 D(11,10,13,14) 116.5205 estimate D2E/DX2 ! ! D58 D(11,10,13,15) -0.0197 estimate D2E/DX2 ! ! D59 D(11,10,13,16) -119.7186 estimate D2E/DX2 ! ! D60 D(12,10,13,14) -0.0197 estimate D2E/DX2 ! ! D61 D(12,10,13,15) -116.5599 estimate D2E/DX2 ! ! D62 D(12,10,13,16) 123.7411 estimate D2E/DX2 ! ! D63 D(10,13,14,7) 24.0914 estimate D2E/DX2 ! ! D64 D(15,13,14,7) 142.8031 estimate D2E/DX2 ! ! D65 D(16,13,14,7) -101.4772 estimate D2E/DX2 ! ! D66 D(10,13,16,3) 32.625 estimate D2E/DX2 ! ! D67 D(10,13,16,17) -172.5687 estimate D2E/DX2 ! ! D68 D(10,13,16,20) -70.02 estimate D2E/DX2 ! ! D69 D(14,13,16,3) 157.578 estimate D2E/DX2 ! ! D70 D(14,13,16,17) -47.6157 estimate D2E/DX2 ! ! D71 D(14,13,16,20) 54.933 estimate D2E/DX2 ! ! D72 D(15,13,16,3) -87.9918 estimate D2E/DX2 ! ! D73 D(15,13,16,17) 66.8145 estimate D2E/DX2 ! ! D74 D(15,13,16,20) 169.3633 estimate D2E/DX2 ! ! D75 D(3,16,20,18) -56.5245 estimate D2E/DX2 ! ! D76 D(3,16,20,21) 71.9746 estimate D2E/DX2 ! ! D77 D(3,16,20,22) -173.08 estimate D2E/DX2 ! ! D78 D(13,16,20,18) 64.899 estimate D2E/DX2 ! ! D79 D(13,16,20,21) -166.6018 estimate D2E/DX2 ! ! D80 D(13,16,20,22) -51.6564 estimate D2E/DX2 ! ! D81 D(17,16,20,18) -178.4079 estimate D2E/DX2 ! ! D82 D(17,16,20,21) -49.9088 estimate D2E/DX2 ! ! D83 D(17,16,20,22) 65.0367 estimate D2E/DX2 ! ! D84 D(8,18,20,16) 0.0012 estimate D2E/DX2 ! ! D85 D(8,18,20,21) -101.1756 estimate D2E/DX2 ! ! D86 D(8,18,20,22) 115.1486 estimate D2E/DX2 ! ! D87 D(19,18,20,16) 101.174 estimate D2E/DX2 ! ! D88 D(19,18,20,21) -0.0028 estimate D2E/DX2 ! ! D89 D(19,18,20,22) -143.6786 estimate D2E/DX2 ! ! D90 D(23,18,20,16) -115.1477 estimate D2E/DX2 ! ! D91 D(23,18,20,21) 143.6755 estimate D2E/DX2 ! ! D92 D(23,18,20,22) -0.0003 estimate D2E/DX2 ! ! D93 D(8,18,23,5) -109.4356 estimate D2E/DX2 ! ! D94 D(19,18,23,5) 154.4565 estimate D2E/DX2 ! ! D95 D(20,18,23,5) 5.6659 estimate D2E/DX2 ! ! D96 D(16,20,22,5) 109.4379 estimate D2E/DX2 ! ! D97 D(18,20,22,5) -5.6653 estimate D2E/DX2 ! ! D98 D(21,20,22,5) -154.4532 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109706 0.703727 -0.726716 2 1 0 2.649448 1.244129 -1.501983 3 6 0 2.109577 -0.704028 -0.726603 4 1 0 2.649195 -1.244652 -1.501802 5 6 0 -2.404060 0.000061 0.418694 6 1 0 -3.487481 0.000041 0.240375 7 1 0 -2.199812 0.000179 1.498212 8 6 0 1.194146 1.364536 0.078120 9 1 0 1.088856 2.444707 -0.012537 10 6 0 0.792261 0.779258 1.416598 11 1 0 1.507321 1.142204 2.167938 12 1 0 -0.181203 1.183716 1.714930 13 6 0 0.792322 -0.778919 1.416789 14 1 0 -0.181016 -1.183363 1.715558 15 1 0 1.507671 -1.141615 2.167975 16 6 0 1.193909 -1.364520 0.078359 17 1 0 1.088422 -2.444691 -0.012069 18 6 0 -0.758501 0.694527 -0.971072 19 1 0 -0.506200 1.344451 -1.792325 20 6 0 -0.758508 -0.694694 -0.970917 21 1 0 -0.506248 -1.344773 -1.792057 22 8 0 -1.815879 -1.147924 -0.185604 23 8 0 -1.815878 1.147920 -0.185862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088299 0.000000 3 C 1.407755 2.165177 0.000000 4 H 2.165176 2.488781 1.088299 0.000000 5 C 4.709691 5.547490 4.709604 5.547342 0.000000 6 H 5.723543 6.499651 5.723445 6.499479 1.097998 7 H 4.900738 5.836429 4.900668 5.836314 1.098670 8 C 1.386607 2.151541 2.400948 3.379524 3.863272 9 H 2.140840 2.468863 3.386192 4.273633 4.285174 10 C 2.516975 3.490468 2.920406 4.007677 3.437940 11 H 2.989005 3.844888 3.485635 4.524152 4.434326 12 H 3.382350 4.285413 3.843479 4.924986 2.832377 13 C 2.920334 4.007602 2.516922 3.490424 3.438003 14 H 3.843594 4.925121 3.382415 4.285470 2.832715 15 H 3.485250 4.523718 2.988705 3.844601 4.434529 16 C 2.400932 3.379515 1.386601 2.151542 3.863067 17 H 3.386189 4.273645 2.140847 2.468888 4.284834 18 C 2.878612 3.492570 3.200249 3.956574 2.263095 19 H 2.896379 3.170564 3.489172 4.091989 3.209028 20 C 3.200292 3.956669 2.878487 3.492382 2.263083 21 H 3.489200 4.092062 2.896254 3.170346 3.209001 22 O 4.373972 5.233920 3.987346 4.656030 1.424431 23 O 3.987485 4.656240 4.373935 5.233830 1.424439 6 7 8 9 10 6 H 0.000000 7 H 1.800068 0.000000 8 C 4.879119 3.923912 0.000000 9 H 5.194537 4.367312 1.089070 0.000000 10 C 4.506315 3.092915 1.515119 2.214524 0.000000 11 H 5.474311 3.936444 2.124817 2.574121 1.098887 12 H 3.808789 2.350002 2.145560 2.487426 1.095546 13 C 4.506378 3.092974 2.558886 3.538738 1.558177 14 H 3.809110 2.350223 3.326269 4.214473 2.211001 15 H 5.474538 3.936713 3.278198 4.218026 2.183147 16 C 4.878902 3.923739 2.729056 3.811759 2.558904 17 H 5.194163 4.367015 3.811761 4.889398 3.538735 18 C 3.065493 2.942254 2.315717 2.719310 2.848335 19 H 3.850629 3.937388 2.527873 2.631048 3.507511 20 C 3.065482 2.942245 3.025519 3.766575 3.205877 21 H 3.850591 3.937375 3.705301 4.480090 4.061170 22 O 2.072085 2.073833 3.929664 4.623249 3.617109 23 O 2.072091 2.073842 3.029332 3.185777 3.083209 11 12 13 14 15 11 H 0.000000 12 H 1.748729 0.000000 13 C 2.183154 2.211012 0.000000 14 H 2.909191 2.367079 1.095548 0.000000 15 H 2.283819 2.909417 1.098887 1.748739 0.000000 16 C 3.278450 3.326079 1.515122 2.145613 2.124765 17 H 4.218261 4.214239 2.214522 2.487391 2.574173 18 C 3.897146 2.790553 3.205928 3.328354 4.284923 19 H 4.447342 3.525946 4.061191 4.335993 5.091186 20 C 4.284925 3.327984 2.848387 2.790957 3.897172 21 H 5.091274 4.335651 3.507587 3.526357 4.447358 22 O 4.671991 3.423557 3.083268 2.507678 4.072513 23 O 4.072353 2.507280 3.617168 3.423894 4.672098 16 17 18 19 20 16 C 0.000000 17 H 1.089070 0.000000 18 C 3.025373 3.766364 0.000000 19 H 3.705179 4.479925 1.077271 0.000000 20 C 2.315508 2.719013 1.389221 2.212800 0.000000 21 H 2.527722 2.630808 2.212779 2.689224 1.077269 22 O 3.029095 3.185386 2.264870 3.241719 1.392899 23 O 3.929502 4.622988 1.392898 2.081971 2.264855 21 22 23 21 H 0.000000 22 O 2.081964 0.000000 23 O 3.241683 2.295844 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 -2.109706 -0.703727 -0.726716 2 1 0 -2.649448 -1.244129 -1.501983 3 6 0 -2.109577 0.704028 -0.726603 4 1 0 -2.649195 1.244652 -1.501802 5 6 0 2.404060 -0.000061 0.418694 6 1 0 3.487481 -0.000041 0.240375 7 1 0 2.199812 -0.000179 1.498212 8 6 0 -1.194146 -1.364536 0.078120 9 1 0 -1.088856 -2.444707 -0.012537 10 6 0 -0.792261 -0.779258 1.416598 11 1 0 -1.507321 -1.142204 2.167938 12 1 0 0.181203 -1.183716 1.714930 13 6 0 -0.792322 0.778919 1.416789 14 1 0 0.181016 1.183363 1.715558 15 1 0 -1.507671 1.141615 2.167975 16 6 0 -1.193909 1.364520 0.078359 17 1 0 -1.088422 2.444691 -0.012069 18 6 0 0.758501 -0.694527 -0.971072 19 1 0 0.506200 -1.344451 -1.792325 20 6 0 0.758508 0.694694 -0.970917 21 1 0 0.506248 1.344773 -1.792057 22 8 0 1.815879 1.147924 -0.185604 23 8 0 1.815878 -1.147920 -0.185862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100602 1.0127513 0.9486912 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986766291368 -1.329851742073 -1.373294193341 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 -3.986766291368 -1.329851742073 -1.373294193341 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 -3.986766291368 -1.329851742073 -1.373294193341 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986766291368 -1.329851742073 -1.373294193341 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -5.006730806075 -2.351063571387 -2.838336503205 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -5.006730806075 -2.351063571387 -2.838336503205 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -3.986522640981 1.330419670139 -1.373080654288 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 8 SP 3 bf 19 - 22 -3.986522640981 1.330419670139 -1.373080654288 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 9 SP 1 bf 23 - 26 -3.986522640981 1.330419670139 -1.373080654288 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -3.986522640981 1.330419670139 -1.373080654288 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -5.006252925085 2.352050923364 -2.837994462774 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -5.006252925085 2.352050923364 -2.837994462774 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 4.543015214439 -0.000115314551 0.791217016528 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 14 SP 3 bf 36 - 39 4.543015214439 -0.000115314551 0.791217016528 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 15 SP 1 bf 40 - 43 4.543015214439 -0.000115314551 0.791217016528 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 4.543015214439 -0.000115314551 0.791217016528 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 6.590384191055 -0.000077424379 0.454242942238 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 6.590384191055 -0.000077424379 0.454242942238 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 4.157042431260 -0.000338320267 2.831210392048 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 4.157042431260 -0.000338320267 2.831210392048 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -2.256608574804 -2.578599697388 0.147625428546 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 22 SP 3 bf 55 - 58 -2.256608574804 -2.578599697388 0.147625428546 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 23 SP 1 bf 59 - 62 -2.256608574804 -2.578599697388 0.147625428546 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -2.256608574804 -2.578599697388 0.147625428546 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -2.057639214909 -4.619827054778 -0.023691473483 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -2.057639214909 -4.619827054778 -0.023691473483 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 -1.497156039560 -1.472584530305 2.676982283439 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 28 SP 3 bf 72 - 75 -1.497156039560 -1.472584530305 2.676982283439 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 29 SP 1 bf 76 - 79 -1.497156039560 -1.472584530305 2.676982283439 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 -1.497156039560 -1.472584530305 2.676982283439 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.848423576099 -2.158453134460 4.096809116121 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.848423576099 -2.158453134460 4.096809116121 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 0.342424356371 -2.236899296617 3.240748060115 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 0.342424356371 -2.236899296617 3.240748060115 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 -1.497271450418 1.471943266251 2.677343221130 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 36 SP 3 bf 91 - 94 -1.497271450418 1.471943266251 2.677343221130 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 37 SP 1 bf 95 - 98 -1.497271450418 1.471943266251 2.677343221130 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 -1.497271450418 1.471943266251 2.677343221130 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.342070768606 2.236231748271 3.241934808126 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 0.342070768606 2.236231748271 3.241934808126 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -2.849085181872 2.157339312590 4.096879035988 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -2.849085181872 2.157339312590 4.096879035988 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 43 S 6 bf 109 - 109 -2.256160950645 2.578568743941 0.148077073092 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 44 SP 3 bf 110 - 113 -2.256160950645 2.578568743941 0.148077073092 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 45 SP 1 bf 114 - 117 -2.256160950645 2.578568743941 0.148077073092 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 46 D 1 bf 118 - 123 -2.256160950645 2.578568743941 0.148077073092 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 -2.056819505428 4.619796119939 -0.022807081652 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 -2.056819505428 4.619796119939 -0.022807081652 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 49 S 6 bf 126 - 126 1.433359430245 -1.312466008430 -1.835060112268 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 C18 Shell 50 SP 3 bf 127 - 130 1.433359430245 -1.312466008430 -1.835060112268 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 C18 Shell 51 SP 1 bf 131 - 134 1.433359430245 -1.312466008430 -1.835060112268 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 52 D 1 bf 135 - 140 1.433359430245 -1.312466008430 -1.835060112268 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 53 S 3 bf 141 - 141 0.956579694571 -2.540644397894 -3.387003368079 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 54 S 1 bf 142 - 142 0.956579694571 -2.540644397894 -3.387003368079 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 55 S 6 bf 143 - 143 1.433372535681 1.312781219624 -1.834767204717 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 C20 Shell 56 SP 3 bf 144 - 147 1.433372535681 1.312781219624 -1.834767204717 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 C20 Shell 57 SP 1 bf 148 - 151 1.433372535681 1.312781219624 -1.834767204717 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 58 D 1 bf 152 - 157 1.433372535681 1.312781219624 -1.834767204717 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 0.956670164007 2.541252472093 -3.386496921475 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 0.956670164007 2.541252472093 -3.386496921475 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.431514106523 2.169261888182 -0.350740706123 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 3.431514106523 2.169261888182 -0.350740706123 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 3.431514106523 2.169261888182 -0.350740706123 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.431514106523 2.169261888182 -0.350740706123 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.431512419485 -2.169254515647 -0.351228255465 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 3.431512419485 -2.169254515647 -0.351228255465 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 3.431512419485 -2.169254515647 -0.351228255465 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.431512419485 -2.169254515647 -0.351228255465 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 650.5346143702 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) = -500.488668995 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -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 -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 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 0.24912 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 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 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 -- 1.15187 1.18946 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 1.58529 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 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 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 -0.00009 0.00019 0.00041 -0.00110 7 3PX -0.00046 -0.00002 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 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 17 2S -0.00009 0.00005 0.00012 -0.00020 -0.00028 18 3 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 19 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 20 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 21 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 22 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 23 3S 0.00082 -0.00084 0.00019 0.00040 0.00110 24 3PX 0.00034 -0.00032 0.00024 -0.00002 0.00054 25 3PY -0.00027 -0.00002 -0.00025 0.00018 -0.00035 26 3PZ 0.00024 -0.00016 0.00019 -0.00007 0.00056 27 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 28 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 29 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 30 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00001 31 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 32 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00006 33 4 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 34 2S 0.00010 -0.00002 0.00012 -0.00020 0.00028 35 5 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 36 2S 0.00012 0.00033 0.04864 -0.00058 0.00000 37 2PX -0.00006 -0.00015 -0.00077 -0.00008 0.00000 38 2PY -0.00039 0.00015 0.00000 0.00000 0.00008 39 2PZ -0.00007 -0.00019 -0.00067 -0.00010 0.00000 40 3S -0.00101 -0.00267 -0.01350 0.00274 0.00001 41 3PX 0.00015 0.00040 0.00060 -0.00136 0.00000 42 3PY 0.00106 -0.00040 0.00000 0.00000 0.00025 43 3PZ 0.00020 0.00054 -0.00001 -0.00099 0.00000 44 4XX 0.00003 0.00008 -0.00875 0.00007 0.00000 45 4YY 0.00014 0.00036 -0.00875 0.00003 0.00000 46 4ZZ 0.00004 0.00010 -0.00878 0.00002 0.00000 47 4XY 0.00012 -0.00005 0.00000 0.00000 0.00002 48 4XZ 0.00003 0.00009 0.00006 0.00025 0.00000 49 4YZ 0.00016 -0.00006 0.00000 0.00000 0.00003 50 6 H 1S 0.00006 0.00017 -0.00018 -0.00007 0.00000 51 2S 0.00005 0.00012 0.00240 0.00015 0.00000 52 7 H 1S 0.00004 0.00011 -0.00007 -0.00013 0.00000 53 2S 0.00006 0.00016 0.00276 -0.00005 0.00000 54 8 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 55 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 56 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 57 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 58 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 59 3S 0.00115 0.00007 -0.00079 0.00147 0.00369 60 3PX -0.00003 -0.00012 -0.00019 0.00090 0.00076 61 3PY 0.00049 -0.00003 -0.00067 0.00036 0.00137 62 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 63 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 64 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 65 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 66 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 67 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 68 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 69 9 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 70 2S 0.00010 -0.00001 -0.00025 -0.00007 0.00001 71 10 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 72 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 73 2PX 0.00003 -0.00001 -0.00006 -0.00013 -0.00015 74 2PY 0.00001 -0.00001 -0.00004 -0.00004 0.00001 75 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 76 3S -0.00023 0.00044 0.00051 -0.00023 0.00029 77 3PX 0.00008 0.00009 0.00001 0.00054 0.00141 78 3PY -0.00020 -0.00001 -0.00001 0.00019 0.00084 79 3PZ 0.00045 -0.00008 -0.00041 -0.00027 -0.00057 80 4XX 0.00002 -0.00001 -0.00003 -0.00006 -0.00011 81 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 82 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 83 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 84 4XZ -0.00003 0.00000 0.00003 0.00001 0.00003 85 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00003 86 11 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 87 2S -0.00012 0.00001 0.00012 0.00049 0.00083 88 12 H 1S 0.00010 0.00001 -0.00007 -0.00004 -0.00018 89 2S -0.00040 -0.00019 0.00010 -0.00027 -0.00023 90 13 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 91 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 92 2PX -0.00003 0.00001 -0.00006 -0.00013 0.00015 93 2PY 0.00001 0.00000 0.00004 0.00004 0.00001 94 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 95 3S 0.00046 0.00018 0.00051 -0.00023 -0.00029 96 3PX 0.00000 0.00012 0.00002 0.00054 -0.00141 97 3PY -0.00014 0.00014 0.00001 -0.00019 0.00084 98 3PZ -0.00039 0.00024 -0.00041 -0.00027 0.00056 99 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 100 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 101 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 102 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 103 4XZ 0.00002 -0.00002 0.00003 0.00001 -0.00003 104 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 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 H 1S 0.00002 -0.00003 0.00001 0.00005 -0.00013 108 2S 0.00010 -0.00007 0.00012 0.00049 -0.00082 109 16 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 110 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 111 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 112 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 113 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 114 3S -0.00081 0.00081 -0.00079 0.00149 -0.00368 115 3PX -0.00006 -0.00012 -0.00019 0.00090 -0.00076 116 3PY 0.00039 -0.00030 0.00067 -0.00037 0.00137 117 3PZ -0.00010 -0.00022 -0.00037 0.00000 0.00002 118 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 119 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 120 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 121 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 122 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 123 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 124 17 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 125 2S -0.00008 0.00006 -0.00025 -0.00007 -0.00001 126 18 C 1S 0.00001 0.00000 -0.00012 0.70022 0.70418 127 2S 0.00025 0.00018 -0.00038 0.03451 0.03569 128 2PX 0.00025 0.00007 0.00006 0.00041 0.00036 129 2PY -0.00013 -0.00008 -0.00014 -0.00024 0.00010 130 2PZ 0.00020 0.00006 0.00002 0.00060 0.00067 131 3S -0.00215 -0.00068 0.00089 -0.00711 -0.01901 132 3PX -0.00110 -0.00007 0.00066 0.00005 -0.00024 133 3PY 0.00056 0.00031 0.00057 0.00049 -0.00480 134 3PZ -0.00097 0.00003 0.00080 -0.00080 -0.00265 135 4XX 0.00012 0.00002 0.00007 -0.00637 -0.00613 136 4YY 0.00014 -0.00006 -0.00003 -0.00643 -0.00591 137 4ZZ 0.00006 -0.00001 -0.00003 -0.00633 -0.00606 138 4XY -0.00006 -0.00005 0.00004 -0.00009 0.00002 139 4XZ 0.00007 0.00001 0.00018 0.00019 0.00019 140 4YZ -0.00005 -0.00005 0.00000 0.00007 0.00001 141 19 H 1S 0.00008 0.00009 0.00006 -0.00026 -0.00012 142 2S -0.00002 0.00012 0.00039 0.00139 0.00070 143 20 C 1S -0.00001 0.00001 -0.00012 0.70384 -0.70056 144 2S -0.00007 0.00030 -0.00038 0.03469 -0.03552 145 2PX -0.00015 0.00022 0.00006 0.00041 -0.00036 146 2PY -0.00004 0.00015 0.00014 0.00024 0.00010 147 2PZ -0.00011 0.00017 0.00002 0.00061 -0.00067 148 3S 0.00117 -0.00193 0.00089 -0.00721 0.01897 149 3PX 0.00079 -0.00078 0.00066 0.00005 0.00024 150 3PY 0.00021 -0.00061 -0.00057 -0.00046 -0.00480 151 3PZ 0.00075 -0.00061 0.00080 -0.00081 0.00264 152 4XX -0.00008 0.00009 0.00007 -0.00641 0.00610 153 4YY -0.00014 0.00005 -0.00003 -0.00646 0.00588 154 4ZZ -0.00006 0.00003 -0.00003 -0.00636 0.00603 155 4XY -0.00001 0.00008 -0.00004 0.00009 0.00002 156 4XZ -0.00004 0.00006 0.00018 0.00019 -0.00019 157 4YZ 0.00000 0.00007 0.00000 -0.00007 0.00001 158 21 H 1S 0.00000 0.00012 0.00006 -0.00026 0.00012 159 2S 0.00009 0.00008 0.00039 0.00140 -0.00070 160 22 O 1S -0.40967 0.90423 -0.00007 -0.00003 0.00014 161 2S -0.01056 0.02347 0.00001 0.00009 0.00035 162 2PX 0.00011 -0.00024 -0.00009 0.00008 -0.00006 163 2PY 0.00038 -0.00079 0.00000 -0.00004 -0.00003 164 2PZ 0.00006 -0.00008 -0.00006 0.00006 -0.00002 165 3S -0.00562 0.01194 0.00114 0.00001 -0.00352 166 3PX 0.00024 -0.00028 0.00053 -0.00028 0.00045 167 3PY 0.00007 -0.00039 0.00039 0.00072 0.00031 168 3PZ 0.00006 -0.00014 0.00039 -0.00014 -0.00008 169 4XX 0.00341 -0.00748 -0.00010 -0.00015 0.00038 170 4YY 0.00339 -0.00758 -0.00050 -0.00004 0.00038 171 4ZZ 0.00341 -0.00748 -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 0.90422 0.40968 -0.00007 -0.00003 -0.00014 176 2S 0.02341 0.01068 0.00001 0.00009 -0.00035 177 2PX -0.00024 -0.00011 -0.00009 0.00008 0.00006 178 2PY 0.00081 0.00034 0.00000 0.00004 -0.00003 179 2PZ -0.00010 -0.00002 -0.00006 0.00006 0.00002 180 3S 0.01210 0.00527 0.00114 -0.00001 0.00352 181 3PX -0.00037 -0.00005 0.00053 -0.00028 -0.00045 182 3PY 0.00031 0.00024 -0.00039 -0.00072 0.00031 183 3PZ -0.00014 -0.00006 0.00039 -0.00014 0.00008 184 4XX -0.00750 -0.00337 -0.00010 -0.00015 -0.00038 185 4YY -0.00755 -0.00346 -0.00050 -0.00004 -0.00038 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0.366228 0.618289 7 H -0.000062 0.000000 -0.000062 0.000000 0.360619 -0.072752 8 C 0.553433 -0.052126 -0.043943 0.006077 0.000260 -0.000074 9 H -0.042415 -0.007995 0.007379 -0.000145 -0.000038 0.000000 10 C -0.023519 0.005698 -0.031232 -0.000156 -0.000449 0.000065 11 H -0.005860 -0.000050 0.001687 -0.000001 -0.000014 -0.000002 12 H 0.003492 -0.000199 0.001074 0.000017 -0.000292 0.000259 13 C -0.031229 -0.000156 -0.023518 0.005698 -0.000448 0.000066 14 H 0.001073 0.000017 0.003494 -0.000199 -0.000291 0.000259 15 H 0.001689 -0.000001 -0.005866 -0.000050 -0.000014 -0.000002 16 C -0.043944 0.006077 0.553401 -0.052128 0.000260 -0.000074 17 H 0.007379 -0.000145 -0.042416 -0.007994 -0.000038 0.000000 18 C -0.016885 0.000631 -0.022839 -0.000074 -0.058174 0.003983 19 H -0.004214 0.000298 0.002107 0.000020 0.005649 0.000081 20 C -0.022831 -0.000074 -0.016903 0.000631 -0.058176 0.003982 21 H 0.002106 0.000020 -0.004215 0.000298 0.005649 0.000081 22 O 0.000474 0.000001 0.000580 -0.000014 0.255655 -0.035470 23 O 0.000580 -0.000014 0.000474 0.000001 0.255652 -0.035469 7 8 9 10 11 12 1 C -0.000062 0.553433 -0.042415 -0.023519 -0.005860 0.003492 2 H 0.000000 -0.052126 -0.007995 0.005698 -0.000050 -0.000199 3 C -0.000062 -0.043943 0.007379 -0.031232 0.001687 0.001074 4 H 0.000000 0.006077 -0.000145 -0.000156 -0.000001 0.000017 5 C 0.360619 0.000260 -0.000038 -0.000449 -0.000014 -0.000292 6 H -0.072752 -0.000074 0.000000 0.000065 -0.000002 0.000259 7 H 0.665549 0.000714 0.000009 0.000523 0.000088 -0.001805 8 C 0.000714 4.999249 0.361913 0.374478 -0.039430 -0.033821 9 H 0.000009 0.361913 0.613633 -0.051200 -0.000657 -0.000665 10 C 0.000523 0.374478 -0.051200 5.060600 0.375818 0.352741 11 H 0.000088 -0.039430 -0.000657 0.375818 0.602097 -0.042571 12 H -0.001805 -0.033821 -0.000665 0.352741 -0.042571 0.605954 13 C 0.000521 -0.033027 0.005215 0.333679 -0.034061 -0.027675 14 H -0.001802 0.001390 -0.000156 -0.027677 0.004404 -0.012412 15 H 0.000088 0.002383 -0.000112 -0.034060 -0.012447 0.004406 16 C 0.000715 -0.022711 0.000137 -0.033020 0.002385 0.001388 17 H 0.000009 0.000137 -0.000004 0.005215 -0.000112 -0.000156 18 C 0.004888 0.109651 -0.008900 -0.004116 0.002064 -0.010514 19 H -0.000394 -0.018622 -0.000379 0.000460 -0.000059 0.000523 20 C 0.004888 -0.006325 0.001099 -0.014419 0.000341 0.000553 21 H -0.000394 0.001041 -0.000034 0.000286 0.000003 -0.000050 22 O -0.050948 -0.000388 -0.000011 0.000320 -0.000028 0.000124 23 O -0.050946 -0.010794 0.000523 -0.004501 0.000029 0.013086 13 14 15 16 17 18 1 C -0.031229 0.001073 0.001689 -0.043944 0.007379 -0.016885 2 H -0.000156 0.000017 -0.000001 0.006077 -0.000145 0.000631 3 C -0.023518 0.003494 -0.005866 0.553401 -0.042416 -0.022839 4 H 0.005698 -0.000199 -0.000050 -0.052128 -0.007994 -0.000074 5 C -0.000448 -0.000291 -0.000014 0.000260 -0.000038 -0.058174 6 H 0.000066 0.000259 -0.000002 -0.000074 0.000000 0.003983 7 H 0.000521 -0.001802 0.000088 0.000715 0.000009 0.004888 8 C -0.033027 0.001390 0.002383 -0.022711 0.000137 0.109651 9 H 0.005215 -0.000156 -0.000112 0.000137 -0.000004 -0.008900 10 C 0.333679 -0.027677 -0.034060 -0.033020 0.005215 -0.004116 11 H -0.034061 0.004404 -0.012447 0.002385 -0.000112 0.002064 12 H -0.027675 -0.012412 0.004406 0.001388 -0.000156 -0.010514 13 C 5.060580 0.352751 0.375820 0.374474 -0.051199 -0.014423 14 H 0.352751 0.605942 -0.042566 -0.033811 -0.000667 0.000554 15 H 0.375820 -0.042566 0.602093 -0.039438 -0.000655 0.000341 16 C 0.374474 -0.033811 -0.039438 4.999289 0.361914 -0.006325 17 H -0.051199 -0.000667 -0.000655 0.361914 0.613631 0.001100 18 C -0.014423 0.000554 0.000341 -0.006325 0.001100 4.923718 19 H 0.000286 -0.000050 0.000003 0.001041 -0.000034 0.381030 20 C -0.004126 -0.010501 0.002065 0.109668 -0.008905 0.490221 21 H 0.000462 0.000522 -0.000059 -0.018631 -0.000381 -0.042178 22 O -0.004493 0.013072 0.000029 -0.010800 0.000524 -0.039176 23 O 0.000321 0.000123 -0.000028 -0.000389 -0.000011 0.230650 19 20 21 22 23 1 C -0.004214 -0.022831 0.002106 0.000474 0.000580 2 H 0.000298 -0.000074 0.000020 0.000001 -0.000014 3 C 0.002107 -0.016903 -0.004215 0.000580 0.000474 4 H 0.000020 0.000631 0.000298 -0.000014 0.000001 5 C 0.005649 -0.058176 0.005649 0.255655 0.255652 6 H 0.000081 0.003982 0.000081 -0.035470 -0.035469 7 H -0.000394 0.004888 -0.000394 -0.050948 -0.050946 8 C -0.018622 -0.006325 0.001041 -0.000388 -0.010794 9 H -0.000379 0.001099 -0.000034 -0.000011 0.000523 10 C 0.000460 -0.014419 0.000286 0.000320 -0.004501 11 H -0.000059 0.000341 0.000003 -0.000028 0.000029 12 H 0.000523 0.000553 -0.000050 0.000124 0.013086 13 C 0.000286 -0.004126 0.000462 -0.004493 0.000321 14 H -0.000050 -0.010501 0.000522 0.013072 0.000123 15 H 0.000003 0.002065 -0.000059 0.000029 -0.000028 16 C 0.001041 0.109668 -0.018631 -0.010800 -0.000389 17 H -0.000034 -0.008905 -0.000381 0.000524 -0.000011 18 C 0.381030 0.490221 -0.042178 -0.039176 0.230650 19 H 0.540691 -0.042178 -0.000192 0.002500 -0.036732 20 C -0.042178 4.923714 0.381034 0.230646 -0.039178 21 H -0.000192 0.381034 0.540700 -0.036733 0.002500 22 O 0.002500 0.230646 -0.036733 8.190573 -0.042486 23 O -0.036732 -0.039178 0.002500 -0.042486 8.190559 Mulliken charges: 1 1 C -0.110655 2 H 0.115828 3 C -0.110652 4 H 0.115826 5 C 0.199143 6 H 0.150537 7 H 0.140553 8 C -0.149465 9 H 0.122802 10 C -0.285534 11 H 0.146374 12 H 0.146545 13 C -0.285516 14 H 0.146532 15 H 0.146382 16 C -0.149478 17 H 0.122808 18 C 0.074774 19 H 0.168163 20 C 0.074773 21 H 0.168165 22 O -0.473954 23 O -0.473951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 3 C 0.005175 5 C 0.490233 8 C -0.026664 10 C 0.007386 13 C 0.007397 16 C -0.026670 18 C 0.242937 20 C 0.242938 22 O -0.473954 23 O -0.473951 Electronic spatial extent (au): = 1462.8669 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= 0.0001 Z= -0.2503 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0620 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= 2.5925 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5895 YY= -1.7849 ZZ= 3.3745 XY= 0.0000 XZ= 2.5925 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3309 YYY= 0.0014 ZZZ= -4.5901 XYY= -4.5858 XXY= -0.0013 XXZ= 2.3237 XZZ= 4.2928 YZZ= -0.0003 YYZ= -4.6297 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3322 YYYY= -454.0205 ZZZZ= -400.8109 XXXY= -0.0009 XXXZ= 25.2473 YYYX= 0.0022 YYYZ= -0.0012 ZZZX= -1.4228 ZZZY= 0.0021 XXYY= -270.3036 XXZZ= -230.4582 YYZZ= -137.0172 XXYZ= -0.0021 YYXZ= 2.4754 ZZXY= 0.0008 N-N= 6.505346143702D+02 E-N=-2.466037730989D+03 KE= 4.958567248700D+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 -10.186414 15.884506 8 O -10.180370 15.882765 9 O -10.180193 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107169 2.296507 13 O -1.013195 2.785727 14 O -0.829084 1.400527 15 O -0.765909 1.721682 16 O -0.733696 1.473755 17 O -0.728678 1.513929 18 O -0.643758 1.895235 19 O -0.614529 1.756533 20 O -0.603989 1.457206 21 O -0.584676 1.408521 22 O -0.532374 1.336077 23 O -0.511541 1.178821 24 O -0.494177 0.996032 25 O -0.470196 1.352491 26 O -0.446711 1.573918 27 O -0.443553 1.143013 28 O -0.441044 1.573775 29 O -0.405580 1.357447 30 O -0.397903 1.212974 31 O -0.389635 1.719115 32 O -0.384147 1.292311 33 O -0.373291 1.575167 34 O -0.355257 2.366530 35 O -0.348819 1.413675 36 O -0.328580 1.796945 37 O -0.319425 1.470149 38 O -0.317079 1.391308 39 O -0.286259 1.368462 40 O -0.198006 1.279522 41 O -0.185597 1.798738 42 V -0.006986 1.479531 43 V 0.010188 1.673712 44 V 0.083786 0.940078 45 V 0.112325 0.984512 46 V 0.119133 1.770412 47 V 0.122466 1.842628 48 V 0.123157 0.999988 49 V 0.135170 1.073437 50 V 0.144243 1.535426 51 V 0.145258 1.041203 52 V 0.163942 1.653363 53 V 0.171442 1.388402 54 V 0.177647 1.367797 55 V 0.192700 1.270978 56 V 0.197770 2.353368 57 V 0.203001 1.219665 58 V 0.228886 1.314377 59 V 0.236117 1.143580 60 V 0.242721 1.412664 61 V 0.249115 1.439826 62 V 0.304389 1.683471 63 V 0.313625 1.479593 64 V 0.326617 1.752314 65 V 0.370133 2.525631 66 V 0.432158 1.929585 67 V 0.473980 1.814290 68 V 0.477971 1.842658 69 V 0.491401 1.616041 70 V 0.508306 2.036387 71 V 0.523167 2.095521 72 V 0.546532 2.522557 73 V 0.547871 1.755756 74 V 0.548668 2.108095 75 V 0.568906 2.371575 76 V 0.579345 2.171920 77 V 0.607435 2.323819 78 V 0.613354 1.950984 79 V 0.618225 1.942440 80 V 0.636305 2.358907 81 V 0.663090 2.521668 82 V 0.678634 2.532045 83 V 0.712830 2.399505 84 V 0.722927 2.418487 85 V 0.740942 2.512547 86 V 0.751900 2.579568 87 V 0.775363 2.174628 88 V 0.795747 2.393706 89 V 0.798773 2.614825 90 V 0.810708 2.533007 91 V 0.828474 2.500813 92 V 0.842108 2.285795 93 V 0.854432 2.766063 94 V 0.864505 2.706409 95 V 0.880607 2.597079 96 V 0.884449 2.489253 97 V 0.885197 2.710963 98 V 0.887089 2.868303 99 V 0.898055 2.577241 100 V 0.913853 2.700552 101 V 0.937166 2.656032 102 V 0.940303 2.589409 103 V 0.951236 2.714942 104 V 1.007937 2.256274 105 V 1.014390 2.336342 106 V 1.022949 2.836209 107 V 1.027249 2.464895 108 V 1.092088 3.076118 109 V 1.099205 2.654202 110 V 1.114141 2.823553 111 V 1.149208 2.616014 112 V 1.151872 2.999903 113 V 1.189463 2.470874 114 V 1.204053 2.548149 115 V 1.251267 2.394755 116 V 1.264389 2.522646 117 V 1.367264 2.620159 118 V 1.370459 2.851783 119 V 1.398335 2.557564 120 V 1.427043 2.655131 121 V 1.432163 2.569741 122 V 1.438601 2.643847 123 V 1.475740 2.604534 124 V 1.492042 2.727380 125 V 1.526425 2.731800 126 V 1.585295 2.729111 127 V 1.639987 2.848134 128 V 1.661093 2.867846 129 V 1.720442 2.847323 130 V 1.723417 2.956463 131 V 1.758450 2.890036 132 V 1.770892 3.084050 133 V 1.794190 3.089685 134 V 1.860008 3.080343 135 V 1.877782 3.223060 136 V 1.885341 3.369060 137 V 1.908422 3.243946 138 V 1.935620 3.247705 139 V 1.958247 3.419460 140 V 1.976521 3.549608 141 V 1.978378 3.699733 142 V 1.981014 3.551300 143 V 2.000535 3.502420 144 V 2.019366 3.666476 145 V 2.041605 3.521294 146 V 2.088899 3.490912 147 V 2.120238 3.689758 148 V 2.140826 3.517949 149 V 2.160192 3.640549 150 V 2.230126 3.505993 151 V 2.254878 3.549648 152 V 2.262028 3.557638 153 V 2.279910 3.600188 154 V 2.291932 3.680212 155 V 2.309613 3.817505 156 V 2.318550 3.601918 157 V 2.371171 3.779161 158 V 2.401507 3.844963 159 V 2.434358 3.875085 160 V 2.448086 3.771389 161 V 2.451441 3.854195 162 V 2.484077 3.927506 163 V 2.522247 3.909231 164 V 2.545380 4.007366 165 V 2.598900 4.362535 166 V 2.627404 4.427862 167 V 2.645181 4.262200 168 V 2.675687 4.223226 169 V 2.692959 4.304450 170 V 2.694419 4.369063 171 V 2.736159 4.291616 172 V 2.765915 4.303025 173 V 2.803898 4.577671 174 V 2.866863 4.485886 175 V 2.879950 4.651921 176 V 2.944564 4.768117 177 V 3.105761 4.916550 178 V 3.131189 4.838728 179 V 4.006222 10.862466 180 V 4.105775 10.794554 181 V 4.127667 10.147714 182 V 4.252021 10.394606 183 V 4.268090 10.250232 184 V 4.362069 10.479367 185 V 4.370179 10.258846 186 V 4.448583 10.340595 187 V 4.489350 10.367749 188 V 4.649656 10.705344 189 V 4.874521 11.552625 Total kinetic energy from orbitals= 4.958567248700D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003961 0.000001542 0.000005082 2 1 -0.000000977 -0.000000193 -0.000000610 3 6 0.000004569 0.000001364 -0.000001973 4 1 -0.000000663 0.000000384 -0.000000296 5 6 -0.000002575 0.000000973 -0.000000140 6 1 0.000000851 0.000000681 -0.000000145 7 1 -0.000000168 0.000000536 -0.000002526 8 6 0.000003195 -0.000004676 -0.000002124 9 1 -0.000001449 -0.000000090 -0.000001757 10 6 -0.000000186 0.000001479 -0.000000223 11 1 0.000000973 0.000000408 -0.000000514 12 1 -0.000000241 0.000000916 0.000002428 13 6 0.000000828 0.000000222 0.000003542 14 1 0.000000366 -0.000001233 -0.000002144 15 1 -0.000001238 -0.000000361 0.000001483 16 6 -0.000005191 -0.000000991 0.000001309 17 1 0.000001429 0.000000098 -0.000001429 18 6 -0.000002192 0.000002295 -0.000001833 19 1 0.000001361 -0.000000722 0.000001019 20 6 0.000008441 -0.000002993 0.000001149 21 1 0.000000666 -0.000000994 -0.000001252 22 8 -0.000002817 -0.000000960 -0.000001206 23 8 -0.000001020 0.000002314 0.000002159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008441 RMS 0.000002154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004927 RMS 0.000000884 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00908 0.01278 0.01639 0.02086 0.02164 Eigenvalues --- 0.02270 0.02428 0.02733 0.02960 0.03316 Eigenvalues --- 0.03344 0.03384 0.03829 0.04028 0.04279 Eigenvalues --- 0.04381 0.04796 0.04984 0.05215 0.05419 Eigenvalues --- 0.05848 0.05946 0.06424 0.06512 0.07024 Eigenvalues --- 0.07115 0.07254 0.07353 0.07591 0.07717 Eigenvalues --- 0.09582 0.09659 0.10678 0.11660 0.13012 Eigenvalues --- 0.14157 0.14569 0.15330 0.15627 0.18391 Eigenvalues --- 0.20415 0.25153 0.28040 0.28107 0.30465 Eigenvalues --- 0.32243 0.32901 0.33805 0.33806 0.33905 Eigenvalues --- 0.34920 0.34920 0.35010 0.35010 0.36247 Eigenvalues --- 0.36326 0.36326 0.38783 0.42301 0.42335 Eigenvalues --- 0.42839 0.45073 0.47147 RFO step: Lambda= 0.00000000D+00 EMin= 9.08461652D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62030 R4 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R5 2.62030 0.00000 0.00000 0.00001 0.00001 2.62030 R6 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R7 2.07619 0.00000 0.00000 0.00000 0.00000 2.07618 R8 2.69178 0.00000 0.00000 0.00001 0.00001 2.69179 R9 2.69180 0.00000 0.00000 0.00000 0.00000 2.69180 R10 4.44086 0.00000 0.00000 0.00005 0.00005 4.44091 R11 4.44128 0.00000 0.00000 0.00002 0.00002 4.44130 R12 2.05804 0.00000 0.00000 0.00000 0.00000 2.05805 R13 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R14 4.37607 0.00000 0.00000 -0.00005 -0.00005 4.37602 R15 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R16 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R17 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R18 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R19 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R20 2.86317 0.00000 0.00000 0.00001 0.00001 2.86317 R21 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R22 4.37568 0.00000 0.00000 -0.00002 -0.00002 4.37566 R23 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R24 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R25 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R26 2.03574 0.00000 0.00000 0.00000 0.00000 2.03575 R27 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 A1 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09937 A3 2.06742 0.00000 0.00000 0.00000 0.00000 2.06742 A4 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A5 2.06740 0.00000 0.00000 -0.00001 -0.00001 2.06740 A6 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A7 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A8 1.91615 0.00000 0.00000 0.00001 0.00001 1.91616 A9 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A10 1.91789 0.00000 0.00000 0.00000 0.00000 1.91788 A11 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A12 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A13 1.82384 0.00000 0.00000 0.00002 0.00002 1.82386 A14 1.82399 0.00000 0.00000 0.00000 0.00000 1.82399 A15 1.05554 0.00000 0.00000 0.00000 0.00000 1.05554 A16 2.08081 0.00000 0.00000 -0.00001 -0.00001 2.08081 A17 2.09880 0.00000 0.00000 0.00000 0.00000 2.09881 A18 1.72733 0.00000 0.00000 -0.00001 -0.00001 1.72733 A19 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A20 1.73932 0.00000 0.00000 -0.00002 -0.00002 1.73930 A21 1.63567 0.00000 0.00000 0.00002 0.00002 1.63569 A22 1.87950 0.00000 0.00000 -0.00001 -0.00001 1.87949 A23 1.91096 0.00000 0.00000 0.00001 0.00001 1.91097 A24 1.96751 0.00000 0.00000 0.00000 0.00000 1.96751 A25 1.84427 0.00000 0.00000 0.00001 0.00001 1.84427 A26 1.90729 0.00000 0.00000 0.00000 0.00000 1.90729 A27 1.94893 0.00000 0.00000 0.00000 0.00000 1.94892 A28 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A47 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A48 1.86432 0.00000 0.00000 0.00001 0.00001 1.86432 A49 1.54419 0.00000 0.00000 0.00000 0.00000 1.54419 A50 1.86551 0.00000 0.00000 0.00002 0.00002 1.86553 A51 2.21851 0.00000 0.00000 0.00000 0.00000 2.21851 A52 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90227 A53 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A54 1.86545 0.00000 0.00000 0.00000 0.00000 1.86545 A55 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 -2.90010 0.00000 0.00000 0.00004 0.00004 -2.90006 D3 2.90005 0.00000 0.00000 -0.00002 -0.00002 2.90002 D4 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.09749 0.00000 0.00000 -0.00001 -0.00001 -0.09750 D6 -2.78349 0.00000 0.00000 -0.00003 -0.00003 -2.78351 D7 1.76007 0.00000 0.00000 -0.00005 -0.00005 1.76003 D8 -2.99631 0.00000 0.00000 0.00001 0.00001 -2.99629 D9 0.60088 0.00000 0.00000 0.00000 0.00000 0.60088 D10 -1.13874 0.00000 0.00000 -0.00002 -0.00002 -1.13876 D11 -0.60098 0.00000 0.00000 -0.00001 -0.00001 -0.60099 D12 2.99635 0.00000 0.00000 -0.00002 -0.00002 2.99633 D13 1.13888 0.00000 0.00000 -0.00001 -0.00001 1.13887 D14 2.78341 0.00000 0.00000 0.00003 0.00003 2.78343 D15 0.09755 0.00000 0.00000 0.00002 0.00002 0.09757 D16 -1.75992 0.00000 0.00000 0.00003 0.00003 -1.75989 D17 -2.59452 0.00000 0.00000 0.00001 0.00001 -2.59451 D18 2.59453 0.00000 0.00000 0.00001 0.00001 2.59454 D19 1.57646 0.00000 0.00000 0.00000 0.00000 1.57646 D20 0.48233 0.00000 0.00000 0.00000 0.00000 0.48233 D21 -0.48232 0.00000 0.00000 0.00000 0.00000 -0.48232 D22 -1.57646 0.00000 0.00000 0.00000 0.00000 -1.57645 D23 2.24084 0.00000 0.00000 0.00001 0.00001 2.24085 D24 -1.92728 0.00000 0.00000 0.00002 0.00002 -1.92726 D25 0.15832 0.00000 0.00000 0.00001 0.00001 0.15833 D26 -2.24085 0.00000 0.00000 0.00000 0.00000 -2.24085 D27 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 D28 -0.15832 0.00000 0.00000 0.00001 0.00001 -0.15832 D29 -1.26802 0.00000 0.00000 0.00005 0.00005 -1.26797 D30 0.45427 0.00000 0.00000 0.00003 0.00003 0.45430 D31 1.26758 0.00000 0.00000 0.00003 0.00003 1.26761 D32 -0.45445 0.00000 0.00000 0.00001 0.00001 -0.45444 D33 1.53620 0.00000 0.00000 -0.00003 -0.00003 1.53617 D34 -2.74981 0.00000 0.00000 -0.00002 -0.00002 -2.74983 D35 -0.56901 0.00000 0.00000 -0.00002 -0.00002 -0.56903 D36 -1.16581 0.00000 0.00000 -0.00004 -0.00004 -1.16585 D37 0.83136 0.00000 0.00000 -0.00003 -0.00003 0.83133 D38 3.01216 0.00000 0.00000 -0.00003 -0.00003 3.01213 D39 -2.95566 0.00000 0.00000 -0.00002 -0.00002 -2.95568 D40 -0.95849 0.00000 0.00000 -0.00002 -0.00002 -0.95850 D41 1.22231 0.00000 0.00000 -0.00001 -0.00001 1.22230 D42 -1.25628 0.00000 0.00000 0.00002 0.00002 -1.25626 D43 0.98647 0.00000 0.00000 0.00001 0.00001 0.98648 D44 3.02073 0.00000 0.00000 0.00002 0.00002 3.02075 D45 0.87098 0.00000 0.00000 0.00000 0.00000 0.87099 D46 3.11373 0.00000 0.00000 -0.00001 -0.00001 3.11372 D47 -1.13520 0.00000 0.00000 0.00000 0.00000 -1.13519 D48 2.90765 0.00000 0.00000 0.00001 0.00001 2.90766 D49 -1.13279 0.00000 0.00000 0.00000 0.00000 -1.13279 D50 0.90147 0.00000 0.00000 0.00001 0.00001 0.90148 D51 1.77150 0.00000 0.00000 -0.00006 -0.00006 1.77144 D52 -2.49195 0.00000 0.00000 -0.00006 -0.00006 -2.49201 D53 -0.42003 0.00000 0.00000 -0.00006 -0.00006 -0.42009 D54 -2.16029 0.00000 0.00000 0.00005 0.00005 -2.16024 D55 2.08889 0.00000 0.00000 0.00005 0.00005 2.08893 D56 -0.00026 0.00000 0.00000 0.00003 0.00003 -0.00023 D57 2.03367 0.00000 0.00000 0.00007 0.00007 2.03373 D58 -0.00034 0.00000 0.00000 0.00006 0.00006 -0.00028 D59 -2.08948 0.00000 0.00000 0.00004 0.00004 -2.08944 D60 -0.00034 0.00000 0.00000 0.00006 0.00006 -0.00028 D61 -2.03435 0.00000 0.00000 0.00006 0.00006 -2.03430 D62 2.15969 0.00000 0.00000 0.00003 0.00003 2.15973 D63 0.42047 0.00000 0.00000 -0.00003 -0.00003 0.42044 D64 2.49238 0.00000 0.00000 -0.00002 -0.00002 2.49236 D65 -1.77111 0.00000 0.00000 -0.00002 -0.00002 -1.77113 D66 0.56941 0.00000 0.00000 -0.00001 -0.00001 0.56940 D67 -3.01189 0.00000 0.00000 -0.00001 -0.00001 -3.01190 D68 -1.22208 0.00000 0.00000 -0.00001 -0.00001 -1.22208 D69 2.75025 0.00000 0.00000 -0.00002 -0.00002 2.75023 D70 -0.83105 0.00000 0.00000 -0.00002 -0.00002 -0.83107 D71 0.95876 0.00000 0.00000 -0.00002 -0.00002 0.95875 D72 -1.53575 0.00000 0.00000 -0.00003 -0.00003 -1.53578 D73 1.16613 0.00000 0.00000 -0.00003 -0.00003 1.16611 D74 2.95595 0.00000 0.00000 -0.00002 -0.00002 2.95593 D75 -0.98654 0.00000 0.00000 0.00000 0.00000 -0.98654 D76 1.25619 0.00000 0.00000 0.00000 0.00000 1.25619 D77 -3.02082 0.00000 0.00000 0.00000 0.00000 -3.02081 D78 1.13270 0.00000 0.00000 0.00000 0.00000 1.13270 D79 -2.90775 0.00000 0.00000 0.00000 0.00000 -2.90775 D80 -0.90157 0.00000 0.00000 0.00000 0.00000 -0.90157 D81 -3.11381 0.00000 0.00000 0.00002 0.00002 -3.11379 D82 -0.87107 0.00000 0.00000 0.00002 0.00002 -0.87106 D83 1.13510 0.00000 0.00000 0.00002 0.00002 1.13512 D84 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D85 -1.76585 0.00000 0.00000 0.00000 0.00000 -1.76585 D86 2.00972 0.00000 0.00000 0.00002 0.00002 2.00975 D87 1.76582 0.00000 0.00000 -0.00002 -0.00002 1.76580 D88 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D89 -2.50767 0.00000 0.00000 0.00000 0.00000 -2.50766 D90 -2.00971 0.00000 0.00000 0.00000 0.00000 -2.00971 D91 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 D92 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D93 -1.91001 0.00000 0.00000 -0.00002 -0.00002 -1.91003 D94 2.69577 0.00000 0.00000 0.00000 0.00000 2.69577 D95 0.09889 0.00000 0.00000 -0.00002 -0.00002 0.09887 D96 1.91005 0.00000 0.00000 -0.00001 -0.00001 1.91004 D97 -0.09888 0.00000 0.00000 -0.00002 -0.00002 -0.09890 D98 -2.69572 0.00000 0.00000 0.00000 0.00000 -2.69572 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000114 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-8.634518D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3866 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0883 -DE/DX = 0.0 ! ! R5 R(3,16) 1.3866 -DE/DX = 0.0 ! ! R6 R(5,6) 1.098 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0987 -DE/DX = 0.0 ! ! R8 R(5,22) 1.4244 -DE/DX = 0.0 ! ! R9 R(5,23) 1.4244 -DE/DX = 0.0 ! ! R10 R(7,12) 2.35 -DE/DX = 0.0 ! ! R11 R(7,14) 2.3502 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0891 -DE/DX = 0.0 ! ! R13 R(8,10) 1.5151 -DE/DX = 0.0 ! ! R14 R(8,18) 2.3157 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0989 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0955 -DE/DX = 0.0 ! ! R17 R(10,13) 1.5582 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R19 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R20 R(13,16) 1.5151 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0891 -DE/DX = 0.0 ! ! R22 R(16,20) 2.3155 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0773 -DE/DX = 0.0 ! ! R24 R(18,20) 1.3892 -DE/DX = 0.0 ! ! R25 R(18,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(20,21) 1.0773 -DE/DX = 0.0 ! ! R27 R(20,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7792 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.2856 -DE/DX = 0.0 ! ! A3 A(3,1,8) 118.4543 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.7791 -DE/DX = 0.0 ! ! A5 A(1,3,16) 118.4535 -DE/DX = 0.0 ! ! A6 A(4,3,16) 120.2863 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0603 -DE/DX = 0.0 ! ! A8 A(6,5,22) 109.7873 -DE/DX = 0.0 ! ! A9 A(6,5,23) 109.7872 -DE/DX = 0.0 ! ! A10 A(7,5,22) 109.8869 -DE/DX = 0.0 ! ! A11 A(7,5,23) 109.8871 -DE/DX = 0.0 ! ! A12 A(22,5,23) 107.3905 -DE/DX = 0.0 ! ! A13 A(5,7,12) 104.4986 -DE/DX = 0.0 ! ! A14 A(5,7,14) 104.5072 -DE/DX = 0.0 ! ! A15 A(12,7,14) 60.4782 -DE/DX = 0.0 ! ! A16 A(1,8,9) 119.2217 -DE/DX = 0.0 ! ! A17 A(1,8,10) 120.2526 -DE/DX = 0.0 ! ! A18 A(1,8,18) 98.9689 -DE/DX = 0.0 ! ! A19 A(9,8,10) 115.5329 -DE/DX = 0.0 ! ! A20 A(9,8,18) 99.6559 -DE/DX = 0.0 ! ! A21 A(10,8,18) 93.7167 -DE/DX = 0.0 ! ! A22 A(8,10,11) 107.6876 -DE/DX = 0.0 ! ! A23 A(8,10,12) 109.4902 -DE/DX = 0.0 ! ! A24 A(8,10,13) 112.73 -DE/DX = 0.0 ! ! A25 A(11,10,12) 105.6688 -DE/DX = 0.0 ! ! A26 A(11,10,13) 109.2794 -DE/DX = 0.0 ! ! A27 A(12,10,13) 111.6654 -DE/DX = 0.0 ! ! A28 A(7,12,10) 123.5191 -DE/DX = 0.0 ! ! A29 A(10,13,14) 111.6644 -DE/DX = 0.0 ! ! A30 A(10,13,15) 109.2789 -DE/DX = 0.0 ! ! A31 A(10,13,16) 112.7311 -DE/DX = 0.0 ! ! A32 A(14,13,15) 105.6695 -DE/DX = 0.0 ! ! A33 A(14,13,16) 109.494 -DE/DX = 0.0 ! ! A34 A(15,13,16) 107.6834 -DE/DX = 0.0 ! ! A35 A(7,14,13) 123.5064 -DE/DX = 0.0 ! ! A36 A(3,16,13) 120.2487 -DE/DX = 0.0 ! ! A37 A(3,16,17) 119.2228 -DE/DX = 0.0 ! ! A38 A(3,16,20) 98.9722 -DE/DX = 0.0 ! ! A39 A(13,16,17) 115.5324 -DE/DX = 0.0 ! ! A40 A(13,16,20) 93.7273 -DE/DX = 0.0 ! ! A41 A(17,16,20) 99.6493 -DE/DX = 0.0 ! ! A42 A(8,18,19) 88.4735 -DE/DX = 0.0 ! ! A43 A(8,18,20) 106.8151 -DE/DX = 0.0 ! ! A44 A(8,18,23) 106.8887 -DE/DX = 0.0 ! ! A45 A(19,18,20) 127.1132 -DE/DX = 0.0 ! ! A46 A(19,18,23) 114.2779 -DE/DX = 0.0 ! ! A47 A(20,18,23) 108.992 -DE/DX = 0.0 ! ! A48 A(16,20,18) 106.8175 -DE/DX = 0.0 ! ! A49 A(16,20,21) 88.4757 -DE/DX = 0.0 ! ! A50 A(16,20,22) 106.8859 -DE/DX = 0.0 ! ! A51 A(18,20,21) 127.1113 -DE/DX = 0.0 ! ! A52 A(18,20,22) 108.993 -DE/DX = 0.0 ! ! A53 A(21,20,22) 114.2774 -DE/DX = 0.0 ! ! A54 A(5,22,20) 106.8822 -DE/DX = 0.0 ! ! A55 A(5,23,18) 106.8825 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0019 -DE/DX = 0.0 ! ! D2 D(2,1,3,16) -166.1634 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 166.1604 -DE/DX = 0.0 ! ! D4 D(8,1,3,16) -0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -5.5858 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -159.4821 -DE/DX = 0.0 ! ! D7 D(2,1,8,18) 100.8449 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) -171.6757 -DE/DX = 0.0 ! ! D9 D(3,1,8,10) 34.4279 -DE/DX = 0.0 ! ! D10 D(3,1,8,18) -65.2451 -DE/DX = 0.0 ! ! D11 D(1,3,16,13) -34.4336 -DE/DX = 0.0 ! ! D12 D(1,3,16,17) 171.6782 -DE/DX = 0.0 ! ! D13 D(1,3,16,20) 65.253 -DE/DX = 0.0 ! ! D14 D(4,3,16,13) 159.4774 -DE/DX = 0.0 ! ! D15 D(4,3,16,17) 5.5891 -DE/DX = 0.0 ! ! D16 D(4,3,16,20) -100.836 -DE/DX = 0.0 ! ! D17 D(6,5,7,12) -148.6552 -DE/DX = 0.0 ! ! D18 D(6,5,7,14) 148.6555 -DE/DX = 0.0 ! ! D19 D(22,5,7,12) 90.3246 -DE/DX = 0.0 ! ! D20 D(22,5,7,14) 27.6352 -DE/DX = 0.0 ! ! D21 D(23,5,7,12) -27.6349 -DE/DX = 0.0 ! ! D22 D(23,5,7,14) -90.3243 -DE/DX = 0.0 ! ! D23 D(6,5,22,20) 128.3908 -DE/DX = 0.0 ! ! D24 D(7,5,22,20) -110.4249 -DE/DX = 0.0 ! ! D25 D(23,5,22,20) 9.071 -DE/DX = 0.0 ! ! D26 D(6,5,23,18) -128.3911 -DE/DX = 0.0 ! ! D27 D(7,5,23,18) 110.4246 -DE/DX = 0.0 ! ! D28 D(22,5,23,18) -9.0713 -DE/DX = 0.0 ! ! D29 D(5,7,12,10) -72.6523 -DE/DX = 0.0 ! ! D30 D(14,7,12,10) 26.0275 -DE/DX = 0.0 ! ! D31 D(5,7,14,13) 72.6269 -DE/DX = 0.0 ! ! D32 D(12,7,14,13) -26.0383 -DE/DX = 0.0 ! ! D33 D(1,8,10,11) 88.0177 -DE/DX = 0.0 ! ! D34 D(1,8,10,12) -157.5526 -DE/DX = 0.0 ! ! D35 D(1,8,10,13) -32.602 -DE/DX = 0.0 ! ! D36 D(9,8,10,11) -66.7961 -DE/DX = 0.0 ! ! D37 D(9,8,10,12) 47.6336 -DE/DX = 0.0 ! ! D38 D(9,8,10,13) 172.5843 -DE/DX = 0.0 ! ! D39 D(18,8,10,11) -169.3469 -DE/DX = 0.0 ! ! D40 D(18,8,10,12) -54.9173 -DE/DX = 0.0 ! ! D41 D(18,8,10,13) 70.0334 -DE/DX = 0.0 ! ! D42 D(1,8,18,19) -71.9795 -DE/DX = 0.0 ! ! D43 D(1,8,18,20) 56.5204 -DE/DX = 0.0 ! ! D44 D(1,8,18,23) 173.0749 -DE/DX = 0.0 ! ! D45 D(9,8,18,19) 49.9037 -DE/DX = 0.0 ! ! D46 D(9,8,18,20) 178.4036 -DE/DX = 0.0 ! ! D47 D(9,8,18,23) -65.0419 -DE/DX = 0.0 ! ! D48 D(10,8,18,19) 166.5958 -DE/DX = 0.0 ! ! D49 D(10,8,18,20) -64.9042 -DE/DX = 0.0 ! ! D50 D(10,8,18,23) 51.6503 -DE/DX = 0.0 ! ! D51 D(8,10,12,7) 101.4994 -DE/DX = 0.0 ! ! D52 D(11,10,12,7) -142.7782 -DE/DX = 0.0 ! ! D53 D(13,10,12,7) -24.0658 -DE/DX = 0.0 ! ! D54 D(8,10,13,14) -123.7755 -DE/DX = 0.0 ! ! D55 D(8,10,13,15) 119.6843 -DE/DX = 0.0 ! ! D56 D(8,10,13,16) -0.0146 -DE/DX = 0.0 ! ! D57 D(11,10,13,14) 116.5205 -DE/DX = 0.0 ! ! D58 D(11,10,13,15) -0.0197 -DE/DX = 0.0 ! ! D59 D(11,10,13,16) -119.7186 -DE/DX = 0.0 ! ! D60 D(12,10,13,14) -0.0197 -DE/DX = 0.0 ! ! D61 D(12,10,13,15) -116.5599 -DE/DX = 0.0 ! ! D62 D(12,10,13,16) 123.7411 -DE/DX = 0.0 ! ! D63 D(10,13,14,7) 24.0914 -DE/DX = 0.0 ! ! D64 D(15,13,14,7) 142.8031 -DE/DX = 0.0 ! ! D65 D(16,13,14,7) -101.4772 -DE/DX = 0.0 ! ! D66 D(10,13,16,3) 32.625 -DE/DX = 0.0 ! ! D67 D(10,13,16,17) -172.5687 -DE/DX = 0.0 ! ! D68 D(10,13,16,20) -70.02 -DE/DX = 0.0 ! ! D69 D(14,13,16,3) 157.578 -DE/DX = 0.0 ! ! D70 D(14,13,16,17) -47.6157 -DE/DX = 0.0 ! ! D71 D(14,13,16,20) 54.933 -DE/DX = 0.0 ! ! D72 D(15,13,16,3) -87.9918 -DE/DX = 0.0 ! ! D73 D(15,13,16,17) 66.8145 -DE/DX = 0.0 ! ! D74 D(15,13,16,20) 169.3633 -DE/DX = 0.0 ! ! D75 D(3,16,20,18) -56.5245 -DE/DX = 0.0 ! ! D76 D(3,16,20,21) 71.9746 -DE/DX = 0.0 ! ! D77 D(3,16,20,22) -173.08 -DE/DX = 0.0 ! ! D78 D(13,16,20,18) 64.899 -DE/DX = 0.0 ! ! D79 D(13,16,20,21) -166.6018 -DE/DX = 0.0 ! ! D80 D(13,16,20,22) -51.6564 -DE/DX = 0.0 ! ! D81 D(17,16,20,18) -178.4079 -DE/DX = 0.0 ! ! D82 D(17,16,20,21) -49.9088 -DE/DX = 0.0 ! ! D83 D(17,16,20,22) 65.0367 -DE/DX = 0.0 ! ! D84 D(8,18,20,16) 0.0012 -DE/DX = 0.0 ! ! D85 D(8,18,20,21) -101.1756 -DE/DX = 0.0 ! ! D86 D(8,18,20,22) 115.1486 -DE/DX = 0.0 ! ! D87 D(19,18,20,16) 101.174 -DE/DX = 0.0 ! ! D88 D(19,18,20,21) -0.0028 -DE/DX = 0.0 ! ! D89 D(19,18,20,22) -143.6786 -DE/DX = 0.0 ! ! D90 D(23,18,20,16) -115.1477 -DE/DX = 0.0 ! ! D91 D(23,18,20,21) 143.6755 -DE/DX = 0.0 ! ! D92 D(23,18,20,22) -0.0003 -DE/DX = 0.0 ! ! D93 D(8,18,23,5) -109.4356 -DE/DX = 0.0 ! ! D94 D(19,18,23,5) 154.4565 -DE/DX = 0.0 ! ! D95 D(20,18,23,5) 5.6659 -DE/DX = 0.0 ! ! D96 D(16,20,22,5) 109.4379 -DE/DX = 0.0 ! ! D97 D(18,20,22,5) -5.6653 -DE/DX = 0.0 ! ! D98 D(21,20,22,5) -154.4532 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109706 0.703727 -0.726716 2 1 0 2.649448 1.244129 -1.501983 3 6 0 2.109577 -0.704028 -0.726603 4 1 0 2.649195 -1.244652 -1.501802 5 6 0 -2.404060 0.000061 0.418694 6 1 0 -3.487481 0.000041 0.240375 7 1 0 -2.199812 0.000179 1.498212 8 6 0 1.194146 1.364536 0.078120 9 1 0 1.088856 2.444707 -0.012537 10 6 0 0.792261 0.779258 1.416598 11 1 0 1.507321 1.142204 2.167938 12 1 0 -0.181203 1.183716 1.714930 13 6 0 0.792322 -0.778919 1.416789 14 1 0 -0.181016 -1.183363 1.715558 15 1 0 1.507671 -1.141615 2.167975 16 6 0 1.193909 -1.364520 0.078359 17 1 0 1.088422 -2.444691 -0.012069 18 6 0 -0.758501 0.694527 -0.971072 19 1 0 -0.506200 1.344451 -1.792325 20 6 0 -0.758508 -0.694694 -0.970917 21 1 0 -0.506248 -1.344773 -1.792057 22 8 0 -1.815879 -1.147924 -0.185604 23 8 0 -1.815878 1.147920 -0.185862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088299 0.000000 3 C 1.407755 2.165177 0.000000 4 H 2.165176 2.488781 1.088299 0.000000 5 C 4.709691 5.547490 4.709604 5.547342 0.000000 6 H 5.723543 6.499651 5.723445 6.499479 1.097998 7 H 4.900738 5.836429 4.900668 5.836314 1.098670 8 C 1.386607 2.151541 2.400948 3.379524 3.863272 9 H 2.140840 2.468863 3.386192 4.273633 4.285174 10 C 2.516975 3.490468 2.920406 4.007677 3.437940 11 H 2.989005 3.844888 3.485635 4.524152 4.434326 12 H 3.382350 4.285413 3.843479 4.924986 2.832377 13 C 2.920334 4.007602 2.516922 3.490424 3.438003 14 H 3.843594 4.925121 3.382415 4.285470 2.832715 15 H 3.485250 4.523718 2.988705 3.844601 4.434529 16 C 2.400932 3.379515 1.386601 2.151542 3.863067 17 H 3.386189 4.273645 2.140847 2.468888 4.284834 18 C 2.878612 3.492570 3.200249 3.956574 2.263095 19 H 2.896379 3.170564 3.489172 4.091989 3.209028 20 C 3.200292 3.956669 2.878487 3.492382 2.263083 21 H 3.489200 4.092062 2.896254 3.170346 3.209001 22 O 4.373972 5.233920 3.987346 4.656030 1.424431 23 O 3.987485 4.656240 4.373935 5.233830 1.424439 6 7 8 9 10 6 H 0.000000 7 H 1.800068 0.000000 8 C 4.879119 3.923912 0.000000 9 H 5.194537 4.367312 1.089070 0.000000 10 C 4.506315 3.092915 1.515119 2.214524 0.000000 11 H 5.474311 3.936444 2.124817 2.574121 1.098887 12 H 3.808789 2.350002 2.145560 2.487426 1.095546 13 C 4.506378 3.092974 2.558886 3.538738 1.558177 14 H 3.809110 2.350223 3.326269 4.214473 2.211001 15 H 5.474538 3.936713 3.278198 4.218026 2.183147 16 C 4.878902 3.923739 2.729056 3.811759 2.558904 17 H 5.194163 4.367015 3.811761 4.889398 3.538735 18 C 3.065493 2.942254 2.315717 2.719310 2.848335 19 H 3.850629 3.937388 2.527873 2.631048 3.507511 20 C 3.065482 2.942245 3.025519 3.766575 3.205877 21 H 3.850591 3.937375 3.705301 4.480090 4.061170 22 O 2.072085 2.073833 3.929664 4.623249 3.617109 23 O 2.072091 2.073842 3.029332 3.185777 3.083209 11 12 13 14 15 11 H 0.000000 12 H 1.748729 0.000000 13 C 2.183154 2.211012 0.000000 14 H 2.909191 2.367079 1.095548 0.000000 15 H 2.283819 2.909417 1.098887 1.748739 0.000000 16 C 3.278450 3.326079 1.515122 2.145613 2.124765 17 H 4.218261 4.214239 2.214522 2.487391 2.574173 18 C 3.897146 2.790553 3.205928 3.328354 4.284923 19 H 4.447342 3.525946 4.061191 4.335993 5.091186 20 C 4.284925 3.327984 2.848387 2.790957 3.897172 21 H 5.091274 4.335651 3.507587 3.526357 4.447358 22 O 4.671991 3.423557 3.083268 2.507678 4.072513 23 O 4.072353 2.507280 3.617168 3.423894 4.672098 16 17 18 19 20 16 C 0.000000 17 H 1.089070 0.000000 18 C 3.025373 3.766364 0.000000 19 H 3.705179 4.479925 1.077271 0.000000 20 C 2.315508 2.719013 1.389221 2.212800 0.000000 21 H 2.527722 2.630808 2.212779 2.689224 1.077269 22 O 3.029095 3.185386 2.264870 3.241719 1.392899 23 O 3.929502 4.622988 1.392898 2.081971 2.264855 21 22 23 21 H 0.000000 22 O 2.081964 0.000000 23 O 3.241683 2.295844 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 -2.109706 -0.703727 -0.726716 2 1 0 -2.649448 -1.244129 -1.501983 3 6 0 -2.109577 0.704028 -0.726603 4 1 0 -2.649195 1.244652 -1.501802 5 6 0 2.404060 -0.000061 0.418694 6 1 0 3.487481 -0.000041 0.240375 7 1 0 2.199812 -0.000179 1.498212 8 6 0 -1.194146 -1.364536 0.078120 9 1 0 -1.088856 -2.444707 -0.012537 10 6 0 -0.792261 -0.779258 1.416598 11 1 0 -1.507321 -1.142204 2.167938 12 1 0 0.181203 -1.183716 1.714930 13 6 0 -0.792322 0.778919 1.416789 14 1 0 0.181016 1.183363 1.715558 15 1 0 -1.507671 1.141615 2.167975 16 6 0 -1.193909 1.364520 0.078359 17 1 0 -1.088422 2.444691 -0.012069 18 6 0 0.758501 -0.694527 -0.971072 19 1 0 0.506200 -1.344451 -1.792325 20 6 0 0.758508 0.694694 -0.970917 21 1 0 0.506248 1.344773 -1.792057 22 8 0 1.815879 1.147924 -0.185604 23 8 0 1.815878 -1.147920 -0.185862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100602 1.0127513 0.9486912 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d)|C9H12O2|NS2214|21- Mar-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,2.109706,0.7037 27,-0.726716|H,2.649448,1.244129,-1.501983|C,2.109577,-0.704028,-0.726 603|H,2.649195,-1.244652,-1.501802|C,-2.40406,0.000061,0.418694|H,-3.4 87481,0.000041,0.240375|H,-2.199812,0.000179,1.498212|C,1.194146,1.364 536,0.07812|H,1.088856,2.444707,-0.012537|C,0.792261,0.779258,1.416598 |H,1.507321,1.142204,2.167938|H,-0.181203,1.183716,1.71493|C,0.792322, -0.778919,1.416789|H,-0.181016,-1.183363,1.715558|H,1.507671,-1.141615 ,2.167975|C,1.193909,-1.36452,0.078359|H,1.088422,-2.444691,-0.012069| C,-0.758501,0.694527,-0.971072|H,-0.5062,1.344451,-1.792325|C,-0.75850 8,-0.694694,-0.970917|H,-0.506248,-1.344773,-1.792057|O,-1.815879,-1.1 47924,-0.185604|O,-1.815878,1.14792,-0.185862||Version=EM64W-G09RevD.0 1|State=1-A|HF=-500.488669|RMSD=4.867e-009|RMSF=2.154e-006|Dipole=-0.1 144949,-0.0000256,-0.0984903|Quadrupole=-1.1817678,-1.327059,2.5088268 ,0.0000367,-1.9274492,0.0004699|PG=C01 [X(C9H12O2)]||@ NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 21 15:12:36 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ns2214\Desktop\TS_COMP\Ex2\EXO\tsexopopns2214.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.109706,0.703727,-0.726716 H,0,2.649448,1.244129,-1.501983 C,0,2.109577,-0.704028,-0.726603 H,0,2.649195,-1.244652,-1.501802 C,0,-2.40406,0.000061,0.418694 H,0,-3.487481,0.000041,0.240375 H,0,-2.199812,0.000179,1.498212 C,0,1.194146,1.364536,0.07812 H,0,1.088856,2.444707,-0.012537 C,0,0.792261,0.779258,1.416598 H,0,1.507321,1.142204,2.167938 H,0,-0.181203,1.183716,1.71493 C,0,0.792322,-0.778919,1.416789 H,0,-0.181016,-1.183363,1.715558 H,0,1.507671,-1.141615,2.167975 C,0,1.193909,-1.36452,0.078359 H,0,1.088422,-2.444691,-0.012069 C,0,-0.758501,0.694527,-0.971072 H,0,-0.5062,1.344451,-1.792325 C,0,-0.758508,-0.694694,-0.970917 H,0,-0.506248,-1.344773,-1.792057 O,0,-1.815879,-1.147924,-0.185604 O,0,-1.815878,1.14792,-0.185862 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3866 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0883 calculate D2E/DX2 analytically ! ! R5 R(3,16) 1.3866 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.098 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0987 calculate D2E/DX2 analytically ! ! R8 R(5,22) 1.4244 calculate D2E/DX2 analytically ! ! R9 R(5,23) 1.4244 calculate D2E/DX2 analytically ! ! R10 R(7,12) 2.35 calculate D2E/DX2 analytically ! ! R11 R(7,14) 2.3502 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0891 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.5151 calculate D2E/DX2 analytically ! ! R14 R(8,18) 2.3157 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.5582 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R20 R(13,16) 1.5151 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0891 calculate D2E/DX2 analytically ! ! R22 R(16,20) 2.3155 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0773 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.3892 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(20,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7792 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.2856 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 118.4543 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.7791 calculate D2E/DX2 analytically ! ! A5 A(1,3,16) 118.4535 calculate D2E/DX2 analytically ! ! A6 A(4,3,16) 120.2863 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.0603 calculate D2E/DX2 analytically ! ! A8 A(6,5,22) 109.7873 calculate D2E/DX2 analytically ! ! A9 A(6,5,23) 109.7872 calculate D2E/DX2 analytically ! ! A10 A(7,5,22) 109.8869 calculate D2E/DX2 analytically ! ! A11 A(7,5,23) 109.8871 calculate D2E/DX2 analytically ! ! A12 A(22,5,23) 107.3905 calculate D2E/DX2 analytically ! ! A13 A(5,7,12) 104.4986 calculate D2E/DX2 analytically ! ! A14 A(5,7,14) 104.5072 calculate D2E/DX2 analytically ! ! A15 A(12,7,14) 60.4782 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 119.2217 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 120.2526 calculate D2E/DX2 analytically ! ! A18 A(1,8,18) 98.9689 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 115.5329 calculate D2E/DX2 analytically ! ! A20 A(9,8,18) 99.6559 calculate D2E/DX2 analytically ! ! A21 A(10,8,18) 93.7167 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 107.6876 calculate D2E/DX2 analytically ! ! A23 A(8,10,12) 109.4902 calculate D2E/DX2 analytically ! ! A24 A(8,10,13) 112.73 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 105.6688 calculate D2E/DX2 analytically ! ! A26 A(11,10,13) 109.2794 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 111.6654 calculate D2E/DX2 analytically ! ! A28 A(7,12,10) 123.5191 calculate D2E/DX2 analytically ! ! A29 A(10,13,14) 111.6644 calculate D2E/DX2 analytically ! ! A30 A(10,13,15) 109.2789 calculate D2E/DX2 analytically ! ! A31 A(10,13,16) 112.7311 calculate D2E/DX2 analytically ! ! A32 A(14,13,15) 105.6695 calculate D2E/DX2 analytically ! ! A33 A(14,13,16) 109.494 calculate D2E/DX2 analytically ! ! A34 A(15,13,16) 107.6834 calculate D2E/DX2 analytically ! ! A35 A(7,14,13) 123.5064 calculate D2E/DX2 analytically ! ! A36 A(3,16,13) 120.2487 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 119.2228 calculate D2E/DX2 analytically ! ! A38 A(3,16,20) 98.9722 calculate D2E/DX2 analytically ! ! A39 A(13,16,17) 115.5324 calculate D2E/DX2 analytically ! ! A40 A(13,16,20) 93.7273 calculate D2E/DX2 analytically ! ! A41 A(17,16,20) 99.6493 calculate D2E/DX2 analytically ! ! A42 A(8,18,19) 88.4735 calculate D2E/DX2 analytically ! ! A43 A(8,18,20) 106.8151 calculate D2E/DX2 analytically ! ! A44 A(8,18,23) 106.8887 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 127.1132 calculate D2E/DX2 analytically ! ! A46 A(19,18,23) 114.2779 calculate D2E/DX2 analytically ! ! A47 A(20,18,23) 108.992 calculate D2E/DX2 analytically ! ! A48 A(16,20,18) 106.8175 calculate D2E/DX2 analytically ! ! A49 A(16,20,21) 88.4757 calculate D2E/DX2 analytically ! ! A50 A(16,20,22) 106.8859 calculate D2E/DX2 analytically ! ! A51 A(18,20,21) 127.1113 calculate D2E/DX2 analytically ! ! A52 A(18,20,22) 108.993 calculate D2E/DX2 analytically ! ! A53 A(21,20,22) 114.2774 calculate D2E/DX2 analytically ! ! A54 A(5,22,20) 106.8822 calculate D2E/DX2 analytically ! ! A55 A(5,23,18) 106.8825 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0019 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,16) -166.1634 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) 166.1604 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,16) -0.0011 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) -5.5858 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -159.4821 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,18) 100.8449 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,9) -171.6757 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,10) 34.4279 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,18) -65.2451 calculate D2E/DX2 analytically ! ! D11 D(1,3,16,13) -34.4336 calculate D2E/DX2 analytically ! ! D12 D(1,3,16,17) 171.6782 calculate D2E/DX2 analytically ! ! D13 D(1,3,16,20) 65.253 calculate D2E/DX2 analytically ! ! D14 D(4,3,16,13) 159.4774 calculate D2E/DX2 analytically ! ! D15 D(4,3,16,17) 5.5891 calculate D2E/DX2 analytically ! ! D16 D(4,3,16,20) -100.836 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,12) -148.6552 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,14) 148.6555 calculate D2E/DX2 analytically ! ! D19 D(22,5,7,12) 90.3246 calculate D2E/DX2 analytically ! ! D20 D(22,5,7,14) 27.6352 calculate D2E/DX2 analytically ! ! D21 D(23,5,7,12) -27.6349 calculate D2E/DX2 analytically ! ! D22 D(23,5,7,14) -90.3243 calculate D2E/DX2 analytically ! ! D23 D(6,5,22,20) 128.3908 calculate D2E/DX2 analytically ! ! D24 D(7,5,22,20) -110.4249 calculate D2E/DX2 analytically ! ! D25 D(23,5,22,20) 9.071 calculate D2E/DX2 analytically ! ! D26 D(6,5,23,18) -128.3911 calculate D2E/DX2 analytically ! ! D27 D(7,5,23,18) 110.4246 calculate D2E/DX2 analytically ! ! D28 D(22,5,23,18) -9.0713 calculate D2E/DX2 analytically ! ! D29 D(5,7,12,10) -72.6523 calculate D2E/DX2 analytically ! ! D30 D(14,7,12,10) 26.0275 calculate D2E/DX2 analytically ! ! D31 D(5,7,14,13) 72.6269 calculate D2E/DX2 analytically ! ! D32 D(12,7,14,13) -26.0383 calculate D2E/DX2 analytically ! ! D33 D(1,8,10,11) 88.0177 calculate D2E/DX2 analytically ! ! D34 D(1,8,10,12) -157.5526 calculate D2E/DX2 analytically ! ! D35 D(1,8,10,13) -32.602 calculate D2E/DX2 analytically ! ! D36 D(9,8,10,11) -66.7961 calculate D2E/DX2 analytically ! ! D37 D(9,8,10,12) 47.6336 calculate D2E/DX2 analytically ! ! D38 D(9,8,10,13) 172.5843 calculate D2E/DX2 analytically ! ! D39 D(18,8,10,11) -169.3469 calculate D2E/DX2 analytically ! ! D40 D(18,8,10,12) -54.9173 calculate D2E/DX2 analytically ! ! D41 D(18,8,10,13) 70.0334 calculate D2E/DX2 analytically ! ! D42 D(1,8,18,19) -71.9795 calculate D2E/DX2 analytically ! ! D43 D(1,8,18,20) 56.5204 calculate D2E/DX2 analytically ! ! D44 D(1,8,18,23) 173.0749 calculate D2E/DX2 analytically ! ! D45 D(9,8,18,19) 49.9037 calculate D2E/DX2 analytically ! ! D46 D(9,8,18,20) 178.4036 calculate D2E/DX2 analytically ! ! D47 D(9,8,18,23) -65.0419 calculate D2E/DX2 analytically ! ! D48 D(10,8,18,19) 166.5958 calculate D2E/DX2 analytically ! ! D49 D(10,8,18,20) -64.9042 calculate D2E/DX2 analytically ! ! D50 D(10,8,18,23) 51.6503 calculate D2E/DX2 analytically ! ! D51 D(8,10,12,7) 101.4994 calculate D2E/DX2 analytically ! ! D52 D(11,10,12,7) -142.7782 calculate D2E/DX2 analytically ! ! D53 D(13,10,12,7) -24.0658 calculate D2E/DX2 analytically ! ! D54 D(8,10,13,14) -123.7755 calculate D2E/DX2 analytically ! ! D55 D(8,10,13,15) 119.6843 calculate D2E/DX2 analytically ! ! D56 D(8,10,13,16) -0.0146 calculate D2E/DX2 analytically ! ! D57 D(11,10,13,14) 116.5205 calculate D2E/DX2 analytically ! ! D58 D(11,10,13,15) -0.0197 calculate D2E/DX2 analytically ! ! D59 D(11,10,13,16) -119.7186 calculate D2E/DX2 analytically ! ! D60 D(12,10,13,14) -0.0197 calculate D2E/DX2 analytically ! ! D61 D(12,10,13,15) -116.5599 calculate D2E/DX2 analytically ! ! D62 D(12,10,13,16) 123.7411 calculate D2E/DX2 analytically ! ! D63 D(10,13,14,7) 24.0914 calculate D2E/DX2 analytically ! ! D64 D(15,13,14,7) 142.8031 calculate D2E/DX2 analytically ! ! D65 D(16,13,14,7) -101.4772 calculate D2E/DX2 analytically ! ! D66 D(10,13,16,3) 32.625 calculate D2E/DX2 analytically ! ! D67 D(10,13,16,17) -172.5687 calculate D2E/DX2 analytically ! ! D68 D(10,13,16,20) -70.02 calculate D2E/DX2 analytically ! ! D69 D(14,13,16,3) 157.578 calculate D2E/DX2 analytically ! ! D70 D(14,13,16,17) -47.6157 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,20) 54.933 calculate D2E/DX2 analytically ! ! D72 D(15,13,16,3) -87.9918 calculate D2E/DX2 analytically ! ! D73 D(15,13,16,17) 66.8145 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,20) 169.3633 calculate D2E/DX2 analytically ! ! D75 D(3,16,20,18) -56.5245 calculate D2E/DX2 analytically ! ! D76 D(3,16,20,21) 71.9746 calculate D2E/DX2 analytically ! ! D77 D(3,16,20,22) -173.08 calculate D2E/DX2 analytically ! ! D78 D(13,16,20,18) 64.899 calculate D2E/DX2 analytically ! ! D79 D(13,16,20,21) -166.6018 calculate D2E/DX2 analytically ! ! D80 D(13,16,20,22) -51.6564 calculate D2E/DX2 analytically ! ! D81 D(17,16,20,18) -178.4079 calculate D2E/DX2 analytically ! ! D82 D(17,16,20,21) -49.9088 calculate D2E/DX2 analytically ! ! D83 D(17,16,20,22) 65.0367 calculate D2E/DX2 analytically ! ! D84 D(8,18,20,16) 0.0012 calculate D2E/DX2 analytically ! ! D85 D(8,18,20,21) -101.1756 calculate D2E/DX2 analytically ! ! D86 D(8,18,20,22) 115.1486 calculate D2E/DX2 analytically ! ! D87 D(19,18,20,16) 101.174 calculate D2E/DX2 analytically ! ! D88 D(19,18,20,21) -0.0028 calculate D2E/DX2 analytically ! ! D89 D(19,18,20,22) -143.6786 calculate D2E/DX2 analytically ! ! D90 D(23,18,20,16) -115.1477 calculate D2E/DX2 analytically ! ! D91 D(23,18,20,21) 143.6755 calculate D2E/DX2 analytically ! ! D92 D(23,18,20,22) -0.0003 calculate D2E/DX2 analytically ! ! D93 D(8,18,23,5) -109.4356 calculate D2E/DX2 analytically ! ! D94 D(19,18,23,5) 154.4565 calculate D2E/DX2 analytically ! ! D95 D(20,18,23,5) 5.6659 calculate D2E/DX2 analytically ! ! D96 D(16,20,22,5) 109.4379 calculate D2E/DX2 analytically ! ! D97 D(18,20,22,5) -5.6653 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,5) -154.4532 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109706 0.703727 -0.726716 2 1 0 2.649448 1.244129 -1.501983 3 6 0 2.109577 -0.704028 -0.726603 4 1 0 2.649195 -1.244652 -1.501802 5 6 0 -2.404060 0.000061 0.418694 6 1 0 -3.487481 0.000041 0.240375 7 1 0 -2.199812 0.000179 1.498212 8 6 0 1.194146 1.364536 0.078120 9 1 0 1.088856 2.444707 -0.012537 10 6 0 0.792261 0.779258 1.416598 11 1 0 1.507321 1.142204 2.167938 12 1 0 -0.181203 1.183716 1.714930 13 6 0 0.792322 -0.778919 1.416789 14 1 0 -0.181016 -1.183363 1.715558 15 1 0 1.507671 -1.141615 2.167975 16 6 0 1.193909 -1.364520 0.078359 17 1 0 1.088422 -2.444691 -0.012069 18 6 0 -0.758501 0.694527 -0.971072 19 1 0 -0.506200 1.344451 -1.792325 20 6 0 -0.758508 -0.694694 -0.970917 21 1 0 -0.506248 -1.344773 -1.792057 22 8 0 -1.815879 -1.147924 -0.185604 23 8 0 -1.815878 1.147920 -0.185862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088299 0.000000 3 C 1.407755 2.165177 0.000000 4 H 2.165176 2.488781 1.088299 0.000000 5 C 4.709691 5.547490 4.709604 5.547342 0.000000 6 H 5.723543 6.499651 5.723445 6.499479 1.097998 7 H 4.900738 5.836429 4.900668 5.836314 1.098670 8 C 1.386607 2.151541 2.400948 3.379524 3.863272 9 H 2.140840 2.468863 3.386192 4.273633 4.285174 10 C 2.516975 3.490468 2.920406 4.007677 3.437940 11 H 2.989005 3.844888 3.485635 4.524152 4.434326 12 H 3.382350 4.285413 3.843479 4.924986 2.832377 13 C 2.920334 4.007602 2.516922 3.490424 3.438003 14 H 3.843594 4.925121 3.382415 4.285470 2.832715 15 H 3.485250 4.523718 2.988705 3.844601 4.434529 16 C 2.400932 3.379515 1.386601 2.151542 3.863067 17 H 3.386189 4.273645 2.140847 2.468888 4.284834 18 C 2.878612 3.492570 3.200249 3.956574 2.263095 19 H 2.896379 3.170564 3.489172 4.091989 3.209028 20 C 3.200292 3.956669 2.878487 3.492382 2.263083 21 H 3.489200 4.092062 2.896254 3.170346 3.209001 22 O 4.373972 5.233920 3.987346 4.656030 1.424431 23 O 3.987485 4.656240 4.373935 5.233830 1.424439 6 7 8 9 10 6 H 0.000000 7 H 1.800068 0.000000 8 C 4.879119 3.923912 0.000000 9 H 5.194537 4.367312 1.089070 0.000000 10 C 4.506315 3.092915 1.515119 2.214524 0.000000 11 H 5.474311 3.936444 2.124817 2.574121 1.098887 12 H 3.808789 2.350002 2.145560 2.487426 1.095546 13 C 4.506378 3.092974 2.558886 3.538738 1.558177 14 H 3.809110 2.350223 3.326269 4.214473 2.211001 15 H 5.474538 3.936713 3.278198 4.218026 2.183147 16 C 4.878902 3.923739 2.729056 3.811759 2.558904 17 H 5.194163 4.367015 3.811761 4.889398 3.538735 18 C 3.065493 2.942254 2.315717 2.719310 2.848335 19 H 3.850629 3.937388 2.527873 2.631048 3.507511 20 C 3.065482 2.942245 3.025519 3.766575 3.205877 21 H 3.850591 3.937375 3.705301 4.480090 4.061170 22 O 2.072085 2.073833 3.929664 4.623249 3.617109 23 O 2.072091 2.073842 3.029332 3.185777 3.083209 11 12 13 14 15 11 H 0.000000 12 H 1.748729 0.000000 13 C 2.183154 2.211012 0.000000 14 H 2.909191 2.367079 1.095548 0.000000 15 H 2.283819 2.909417 1.098887 1.748739 0.000000 16 C 3.278450 3.326079 1.515122 2.145613 2.124765 17 H 4.218261 4.214239 2.214522 2.487391 2.574173 18 C 3.897146 2.790553 3.205928 3.328354 4.284923 19 H 4.447342 3.525946 4.061191 4.335993 5.091186 20 C 4.284925 3.327984 2.848387 2.790957 3.897172 21 H 5.091274 4.335651 3.507587 3.526357 4.447358 22 O 4.671991 3.423557 3.083268 2.507678 4.072513 23 O 4.072353 2.507280 3.617168 3.423894 4.672098 16 17 18 19 20 16 C 0.000000 17 H 1.089070 0.000000 18 C 3.025373 3.766364 0.000000 19 H 3.705179 4.479925 1.077271 0.000000 20 C 2.315508 2.719013 1.389221 2.212800 0.000000 21 H 2.527722 2.630808 2.212779 2.689224 1.077269 22 O 3.029095 3.185386 2.264870 3.241719 1.392899 23 O 3.929502 4.622988 1.392898 2.081971 2.264855 21 22 23 21 H 0.000000 22 O 2.081964 0.000000 23 O 3.241683 2.295844 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 -2.109706 -0.703727 -0.726716 2 1 0 -2.649448 -1.244129 -1.501983 3 6 0 -2.109577 0.704028 -0.726603 4 1 0 -2.649195 1.244652 -1.501802 5 6 0 2.404060 -0.000061 0.418694 6 1 0 3.487481 -0.000041 0.240375 7 1 0 2.199812 -0.000179 1.498212 8 6 0 -1.194146 -1.364536 0.078120 9 1 0 -1.088856 -2.444707 -0.012537 10 6 0 -0.792261 -0.779258 1.416598 11 1 0 -1.507321 -1.142204 2.167938 12 1 0 0.181203 -1.183716 1.714930 13 6 0 -0.792322 0.778919 1.416789 14 1 0 0.181016 1.183363 1.715558 15 1 0 -1.507671 1.141615 2.167975 16 6 0 -1.193909 1.364520 0.078359 17 1 0 -1.088422 2.444691 -0.012069 18 6 0 0.758501 -0.694527 -0.971072 19 1 0 0.506200 -1.344451 -1.792325 20 6 0 0.758508 0.694694 -0.970917 21 1 0 0.506248 1.344773 -1.792057 22 8 0 1.815879 1.147924 -0.185604 23 8 0 1.815878 -1.147920 -0.185862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100602 1.0127513 0.9486912 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986766291368 -1.329851742073 -1.373294193341 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 -3.986766291368 -1.329851742073 -1.373294193341 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 -3.986766291368 -1.329851742073 -1.373294193341 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986766291368 -1.329851742073 -1.373294193341 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -5.006730806075 -2.351063571387 -2.838336503205 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -5.006730806075 -2.351063571387 -2.838336503205 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -3.986522640981 1.330419670139 -1.373080654288 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 8 SP 3 bf 19 - 22 -3.986522640981 1.330419670139 -1.373080654288 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 9 SP 1 bf 23 - 26 -3.986522640981 1.330419670139 -1.373080654288 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -3.986522640981 1.330419670139 -1.373080654288 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -5.006252925085 2.352050923364 -2.837994462774 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -5.006252925085 2.352050923364 -2.837994462774 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 4.543015214439 -0.000115314551 0.791217016528 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 14 SP 3 bf 36 - 39 4.543015214439 -0.000115314551 0.791217016528 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 15 SP 1 bf 40 - 43 4.543015214439 -0.000115314551 0.791217016528 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 4.543015214439 -0.000115314551 0.791217016528 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 6.590384191055 -0.000077424379 0.454242942238 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 6.590384191055 -0.000077424379 0.454242942238 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 4.157042431260 -0.000338320267 2.831210392048 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 4.157042431260 -0.000338320267 2.831210392048 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -2.256608574804 -2.578599697388 0.147625428546 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 22 SP 3 bf 55 - 58 -2.256608574804 -2.578599697388 0.147625428546 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 23 SP 1 bf 59 - 62 -2.256608574804 -2.578599697388 0.147625428546 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -2.256608574804 -2.578599697388 0.147625428546 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -2.057639214909 -4.619827054778 -0.023691473483 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -2.057639214909 -4.619827054778 -0.023691473483 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 -1.497156039560 -1.472584530305 2.676982283439 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 28 SP 3 bf 72 - 75 -1.497156039560 -1.472584530305 2.676982283439 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 29 SP 1 bf 76 - 79 -1.497156039560 -1.472584530305 2.676982283439 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 -1.497156039560 -1.472584530305 2.676982283439 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.848423576099 -2.158453134460 4.096809116121 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.848423576099 -2.158453134460 4.096809116121 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 0.342424356371 -2.236899296617 3.240748060115 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 0.342424356371 -2.236899296617 3.240748060115 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 -1.497271450418 1.471943266251 2.677343221130 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 36 SP 3 bf 91 - 94 -1.497271450418 1.471943266251 2.677343221130 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 37 SP 1 bf 95 - 98 -1.497271450418 1.471943266251 2.677343221130 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 -1.497271450418 1.471943266251 2.677343221130 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.342070768606 2.236231748271 3.241934808126 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 0.342070768606 2.236231748271 3.241934808126 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -2.849085181872 2.157339312590 4.096879035988 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -2.849085181872 2.157339312590 4.096879035988 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 43 S 6 bf 109 - 109 -2.256160950645 2.578568743941 0.148077073092 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 44 SP 3 bf 110 - 113 -2.256160950645 2.578568743941 0.148077073092 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 45 SP 1 bf 114 - 117 -2.256160950645 2.578568743941 0.148077073092 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 46 D 1 bf 118 - 123 -2.256160950645 2.578568743941 0.148077073092 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 -2.056819505428 4.619796119939 -0.022807081652 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 -2.056819505428 4.619796119939 -0.022807081652 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 49 S 6 bf 126 - 126 1.433359430245 -1.312466008430 -1.835060112268 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 C18 Shell 50 SP 3 bf 127 - 130 1.433359430245 -1.312466008430 -1.835060112268 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 C18 Shell 51 SP 1 bf 131 - 134 1.433359430245 -1.312466008430 -1.835060112268 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 52 D 1 bf 135 - 140 1.433359430245 -1.312466008430 -1.835060112268 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 53 S 3 bf 141 - 141 0.956579694571 -2.540644397894 -3.387003368079 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 54 S 1 bf 142 - 142 0.956579694571 -2.540644397894 -3.387003368079 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 55 S 6 bf 143 - 143 1.433372535681 1.312781219624 -1.834767204717 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 C20 Shell 56 SP 3 bf 144 - 147 1.433372535681 1.312781219624 -1.834767204717 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 C20 Shell 57 SP 1 bf 148 - 151 1.433372535681 1.312781219624 -1.834767204717 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 58 D 1 bf 152 - 157 1.433372535681 1.312781219624 -1.834767204717 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 0.956670164007 2.541252472093 -3.386496921475 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 0.956670164007 2.541252472093 -3.386496921475 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.431514106523 2.169261888182 -0.350740706123 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 3.431514106523 2.169261888182 -0.350740706123 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 3.431514106523 2.169261888182 -0.350740706123 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.431514106523 2.169261888182 -0.350740706123 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.431512419485 -2.169254515647 -0.351228255465 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 3.431512419485 -2.169254515647 -0.351228255465 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 3.431512419485 -2.169254515647 -0.351228255465 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.431512419485 -2.169254515647 -0.351228255465 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 650.5346143702 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: "\\icnas4.cc.ic.ac.uk\ns2214\Desktop\TS_COMP\Ex2\EXO\tsexopopns2214.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) = -500.488668995 A.U. after 1 cycles NFock= 1 Conv=0.39D-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. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.93D-13 1.07D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.90D-16 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 407 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 -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 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 0.24912 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 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 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 -- 1.15187 1.18946 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 1.58529 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 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 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 0.00003 -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 -0.00001 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00116 -0.00012 0.00019 0.00041 -0.00110 7 3PX -0.00046 -0.00003 0.00024 -0.00002 -0.00054 8 3PY -0.00020 0.00018 0.00025 -0.00017 -0.00035 9 3PZ -0.00028 0.00003 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 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 17 2S -0.00009 0.00004 0.00012 -0.00020 -0.00028 18 3 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 19 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 20 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 21 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 22 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 23 3S 0.00084 -0.00082 0.00019 0.00040 0.00110 24 3PX 0.00034 -0.00031 0.00024 -0.00002 0.00054 25 3PY -0.00027 -0.00002 -0.00025 0.00018 -0.00035 26 3PZ 0.00024 -0.00015 0.00019 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0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 161 162 163 164 165 161 2S 0.50359 162 2PX 0.00000 0.64791 163 2PY 0.00000 0.00000 0.66560 164 2PZ 0.00000 0.00000 0.00000 0.71652 165 3S 0.45246 0.00000 0.00000 0.00000 0.75618 166 3PX 0.00000 0.20361 0.00000 0.00000 0.00000 167 3PY 0.00000 0.00000 0.21181 0.00000 0.00000 168 3PZ 0.00000 0.00000 0.00000 0.23212 0.00000 169 4XX -0.00156 0.00000 0.00000 0.00000 -0.00294 170 4YY -0.00456 0.00000 0.00000 0.00000 -0.01283 171 4ZZ -0.00299 0.00000 0.00000 0.00000 -0.00451 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00039 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00009 0.00000 -0.00113 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00039 0.00000 -0.00113 0.00000 0.00661 181 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 182 3PY -0.00063 0.00000 -0.00629 0.00000 -0.00516 183 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 185 4YY 0.00000 0.00000 0.00001 0.00000 -0.00029 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.26578 167 3PY 0.00000 0.26979 168 3PZ 0.00000 0.00000 0.30851 169 4XX 0.00000 0.00000 0.00000 0.00104 170 4YY 0.00000 0.00000 0.00000 -0.00011 0.00294 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00063 0.00000 0.00000 0.00000 177 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00629 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00014 0.00000 0.00000 180 3S 0.00000 -0.00516 0.00000 -0.00002 -0.00029 181 3PX 0.00052 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02518 0.00000 -0.00006 0.00002 183 3PZ 0.00000 0.00000 0.00163 0.00000 0.00000 184 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00002 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00079 172 4XY 0.00000 0.00161 173 4XZ 0.00000 0.00000 0.00045 174 4YZ 0.00000 0.00000 0.00000 0.00151 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07557 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04159 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04102 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00051 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00047 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50359 177 2PX 0.00000 0.64791 178 2PY 0.00000 0.00000 0.66562 179 2PZ 0.00000 0.00000 0.00000 0.71650 180 3S 0.45246 0.00000 0.00000 0.00000 0.75617 181 3PX 0.00000 0.20361 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21182 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.23211 0.00000 184 4XX -0.00156 0.00000 0.00000 0.00000 -0.00294 185 4YY -0.00456 0.00000 0.00000 0.00000 -0.01283 186 4ZZ -0.00299 0.00000 0.00000 0.00000 -0.00451 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.26577 182 3PY 0.00000 0.26980 183 3PZ 0.00000 0.00000 0.30849 184 4XX 0.00000 0.00000 0.00000 0.00104 185 4YY 0.00000 0.00000 0.00000 -0.00011 0.00294 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00079 187 4XY 0.00000 0.00161 188 4XZ 0.00000 0.00000 0.00045 189 4YZ 0.00000 0.00000 0.00000 0.00151 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64895 4 2PY 0.74796 5 2PZ 0.68314 6 3S 0.50002 7 3PX 0.32197 8 3PY 0.20202 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00154 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 H 1S 0.53307 17 2S 0.35110 18 3 C 1S 1.99191 19 2S 0.70501 20 2PX 0.64895 21 2PY 0.74795 22 2PZ 0.68316 23 3S 0.50002 24 3PX 0.32195 25 3PY 0.20204 26 3PZ 0.30110 27 4XX -0.01176 28 4YY 0.00155 29 4ZZ -0.00528 30 4XY 0.00869 31 4XZ 0.00540 32 4YZ 0.00997 33 4 H 1S 0.53307 34 2S 0.35110 35 5 C 1S 1.99193 36 2S 0.70992 37 2PX 0.73003 38 2PY 0.53059 39 2PZ 0.72491 40 3S 0.45533 41 3PX 0.24766 42 3PY 0.09849 43 3PZ 0.23699 44 4XX 0.01406 45 4YY 0.00335 46 4ZZ 0.01373 47 4XY 0.01768 48 4XZ 0.00681 49 4YZ 0.01937 50 6 H 1S 0.54013 51 2S 0.30933 52 7 H 1S 0.54160 53 2S 0.31784 54 8 C 1S 1.99262 55 2S 0.70383 56 2PX 0.61235 57 2PY 0.72536 58 2PZ 0.68244 59 3S 0.59618 60 3PX 0.32768 61 3PY 0.24310 62 3PZ 0.25796 63 4XX -0.01515 64 4YY 0.01157 65 4ZZ -0.00535 66 4XY 0.00395 67 4XZ 0.00662 68 4YZ 0.00631 69 9 H 1S 0.53359 70 2S 0.34361 71 10 C 1S 1.99220 72 2S 0.68132 73 2PX 0.72499 74 2PY 0.68460 75 2PZ 0.69614 76 3S 0.58935 77 3PX 0.33284 78 3PY 0.27010 79 3PZ 0.28727 80 4XX 0.00505 81 4YY -0.00217 82 4ZZ -0.00062 83 4XY 0.00716 84 4XZ 0.00968 85 4YZ 0.00762 86 11 H 1S 0.52953 87 2S 0.32410 88 12 H 1S 0.53199 89 2S 0.32146 90 13 C 1S 1.99220 91 2S 0.68132 92 2PX 0.72499 93 2PY 0.68460 94 2PZ 0.69614 95 3S 0.58934 96 3PX 0.33283 97 3PY 0.27009 98 3PZ 0.28728 99 4XX 0.00505 100 4YY -0.00217 101 4ZZ -0.00062 102 4XY 0.00716 103 4XZ 0.00969 104 4YZ 0.00762 105 14 H 1S 0.53199 106 2S 0.32148 107 15 H 1S 0.52953 108 2S 0.32409 109 16 C 1S 1.99262 110 2S 0.70383 111 2PX 0.61237 112 2PY 0.72535 113 2PZ 0.68244 114 3S 0.59620 115 3PX 0.32766 116 3PY 0.24311 117 3PZ 0.25795 118 4XX -0.01515 119 4YY 0.01157 120 4ZZ -0.00535 121 4XY 0.00395 122 4XZ 0.00662 123 4YZ 0.00631 124 17 H 1S 0.53359 125 2S 0.34361 126 18 C 1S 1.99219 127 2S 0.70394 128 2PX 0.59317 129 2PY 0.75708 130 2PZ 0.65431 131 3S 0.49498 132 3PX 0.25386 133 3PY 0.17399 134 3PZ 0.26763 135 4XX -0.00743 136 4YY 0.00526 137 4ZZ -0.00003 138 4XY 0.01112 139 4XZ 0.01091 140 4YZ 0.01425 141 19 H 1S 0.52970 142 2S 0.30213 143 20 C 1S 1.99219 144 2S 0.70394 145 2PX 0.59316 146 2PY 0.75710 147 2PZ 0.65429 148 3S 0.49498 149 3PX 0.25385 150 3PY 0.17400 151 3PZ 0.26763 152 4XX -0.00742 153 4YY 0.00527 154 4ZZ -0.00003 155 4XY 0.01112 156 4XZ 0.01091 157 4YZ 0.01425 158 21 H 1S 0.52971 159 2S 0.30213 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 0.52122 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 1.01234 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 4.906199 0.367130 0.509929 -0.051750 -0.000126 0.000006 2 H 0.367130 0.624219 -0.051752 -0.007408 0.000000 0.000000 3 C 0.509929 -0.051752 4.906264 0.367131 -0.000126 0.000006 4 H -0.051750 -0.007408 0.367131 0.624218 0.000000 0.000000 5 C -0.000126 0.000000 -0.000126 0.000000 4.669072 0.366228 6 H 0.000006 0.000000 0.000006 0.000000 0.366228 0.618289 7 H -0.000062 0.000000 -0.000062 0.000000 0.360619 -0.072752 8 C 0.553433 -0.052126 -0.043943 0.006077 0.000260 -0.000074 9 H -0.042415 -0.007995 0.007379 -0.000145 -0.000038 0.000000 10 C -0.023519 0.005698 -0.031232 -0.000156 -0.000449 0.000065 11 H -0.005860 -0.000050 0.001687 -0.000001 -0.000014 -0.000002 12 H 0.003492 -0.000199 0.001074 0.000017 -0.000292 0.000259 13 C -0.031229 -0.000156 -0.023518 0.005698 -0.000448 0.000066 14 H 0.001073 0.000017 0.003494 -0.000199 -0.000291 0.000259 15 H 0.001689 -0.000001 -0.005866 -0.000050 -0.000014 -0.000002 16 C -0.043944 0.006077 0.553401 -0.052128 0.000260 -0.000074 17 H 0.007379 -0.000145 -0.042416 -0.007994 -0.000038 0.000000 18 C -0.016885 0.000631 -0.022839 -0.000074 -0.058174 0.003983 19 H -0.004214 0.000298 0.002107 0.000020 0.005649 0.000081 20 C -0.022831 -0.000074 -0.016903 0.000631 -0.058176 0.003982 21 H 0.002106 0.000020 -0.004215 0.000298 0.005649 0.000081 22 O 0.000474 0.000001 0.000580 -0.000014 0.255655 -0.035470 23 O 0.000580 -0.000014 0.000474 0.000001 0.255652 -0.035469 7 8 9 10 11 12 1 C -0.000062 0.553433 -0.042415 -0.023519 -0.005860 0.003492 2 H 0.000000 -0.052126 -0.007995 0.005698 -0.000050 -0.000199 3 C -0.000062 -0.043943 0.007379 -0.031232 0.001687 0.001074 4 H 0.000000 0.006077 -0.000145 -0.000156 -0.000001 0.000017 5 C 0.360619 0.000260 -0.000038 -0.000449 -0.000014 -0.000292 6 H -0.072752 -0.000074 0.000000 0.000065 -0.000002 0.000259 7 H 0.665549 0.000714 0.000009 0.000523 0.000088 -0.001805 8 C 0.000714 4.999248 0.361913 0.374478 -0.039430 -0.033821 9 H 0.000009 0.361913 0.613634 -0.051200 -0.000657 -0.000665 10 C 0.000523 0.374478 -0.051200 5.060599 0.375818 0.352741 11 H 0.000088 -0.039430 -0.000657 0.375818 0.602097 -0.042571 12 H -0.001805 -0.033821 -0.000665 0.352741 -0.042571 0.605954 13 C 0.000521 -0.033027 0.005215 0.333679 -0.034061 -0.027675 14 H -0.001802 0.001390 -0.000156 -0.027677 0.004404 -0.012412 15 H 0.000088 0.002383 -0.000112 -0.034060 -0.012447 0.004406 16 C 0.000715 -0.022711 0.000137 -0.033020 0.002385 0.001388 17 H 0.000009 0.000137 -0.000004 0.005215 -0.000112 -0.000156 18 C 0.004888 0.109651 -0.008900 -0.004115 0.002064 -0.010514 19 H -0.000394 -0.018622 -0.000379 0.000460 -0.000059 0.000523 20 C 0.004888 -0.006325 0.001099 -0.014419 0.000341 0.000553 21 H -0.000394 0.001041 -0.000034 0.000286 0.000003 -0.000050 22 O -0.050948 -0.000388 -0.000011 0.000320 -0.000028 0.000124 23 O -0.050946 -0.010794 0.000523 -0.004501 0.000029 0.013086 13 14 15 16 17 18 1 C -0.031229 0.001073 0.001689 -0.043944 0.007379 -0.016885 2 H -0.000156 0.000017 -0.000001 0.006077 -0.000145 0.000631 3 C -0.023518 0.003494 -0.005866 0.553401 -0.042416 -0.022839 4 H 0.005698 -0.000199 -0.000050 -0.052128 -0.007994 -0.000074 5 C -0.000448 -0.000291 -0.000014 0.000260 -0.000038 -0.058174 6 H 0.000066 0.000259 -0.000002 -0.000074 0.000000 0.003983 7 H 0.000521 -0.001802 0.000088 0.000715 0.000009 0.004888 8 C -0.033027 0.001390 0.002383 -0.022711 0.000137 0.109651 9 H 0.005215 -0.000156 -0.000112 0.000137 -0.000004 -0.008900 10 C 0.333679 -0.027677 -0.034060 -0.033020 0.005215 -0.004115 11 H -0.034061 0.004404 -0.012447 0.002385 -0.000112 0.002064 12 H -0.027675 -0.012412 0.004406 0.001388 -0.000156 -0.010514 13 C 5.060580 0.352751 0.375820 0.374474 -0.051199 -0.014423 14 H 0.352751 0.605942 -0.042566 -0.033811 -0.000667 0.000554 15 H 0.375820 -0.042566 0.602093 -0.039438 -0.000655 0.000341 16 C 0.374474 -0.033811 -0.039438 4.999290 0.361914 -0.006325 17 H -0.051199 -0.000667 -0.000655 0.361914 0.613631 0.001100 18 C -0.014423 0.000554 0.000341 -0.006325 0.001100 4.923717 19 H 0.000286 -0.000050 0.000003 0.001041 -0.000034 0.381030 20 C -0.004126 -0.010501 0.002065 0.109668 -0.008905 0.490221 21 H 0.000462 0.000522 -0.000059 -0.018631 -0.000381 -0.042178 22 O -0.004493 0.013072 0.000029 -0.010800 0.000524 -0.039176 23 O 0.000321 0.000123 -0.000028 -0.000389 -0.000011 0.230650 19 20 21 22 23 1 C -0.004214 -0.022831 0.002106 0.000474 0.000580 2 H 0.000298 -0.000074 0.000020 0.000001 -0.000014 3 C 0.002107 -0.016903 -0.004215 0.000580 0.000474 4 H 0.000020 0.000631 0.000298 -0.000014 0.000001 5 C 0.005649 -0.058176 0.005649 0.255655 0.255652 6 H 0.000081 0.003982 0.000081 -0.035470 -0.035469 7 H -0.000394 0.004888 -0.000394 -0.050948 -0.050946 8 C -0.018622 -0.006325 0.001041 -0.000388 -0.010794 9 H -0.000379 0.001099 -0.000034 -0.000011 0.000523 10 C 0.000460 -0.014419 0.000286 0.000320 -0.004501 11 H -0.000059 0.000341 0.000003 -0.000028 0.000029 12 H 0.000523 0.000553 -0.000050 0.000124 0.013086 13 C 0.000286 -0.004126 0.000462 -0.004493 0.000321 14 H -0.000050 -0.010501 0.000522 0.013072 0.000123 15 H 0.000003 0.002065 -0.000059 0.000029 -0.000028 16 C 0.001041 0.109668 -0.018631 -0.010800 -0.000389 17 H -0.000034 -0.008905 -0.000381 0.000524 -0.000011 18 C 0.381030 0.490221 -0.042178 -0.039176 0.230650 19 H 0.540691 -0.042178 -0.000192 0.002500 -0.036732 20 C -0.042178 4.923715 0.381034 0.230646 -0.039178 21 H -0.000192 0.381034 0.540700 -0.036733 0.002500 22 O 0.002500 0.230646 -0.036733 8.190574 -0.042486 23 O -0.036732 -0.039178 0.002500 -0.042486 8.190559 Mulliken charges: 1 1 C -0.110655 2 H 0.115828 3 C -0.110652 4 H 0.115826 5 C 0.199143 6 H 0.150537 7 H 0.140553 8 C -0.149464 9 H 0.122802 10 C -0.285534 11 H 0.146374 12 H 0.146545 13 C -0.285516 14 H 0.146532 15 H 0.146382 16 C -0.149478 17 H 0.122808 18 C 0.074774 19 H 0.168163 20 C 0.074772 21 H 0.168165 22 O -0.473954 23 O -0.473951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 3 C 0.005175 5 C 0.490233 8 C -0.026663 10 C 0.007386 13 C 0.007397 16 C -0.026670 18 C 0.242938 20 C 0.242937 22 O -0.473954 23 O -0.473951 APT charges: 1 1 C -0.099144 2 H 0.001912 3 C -0.099231 4 H 0.001912 5 C 0.788419 6 H -0.078336 7 H -0.070689 8 C 0.123491 9 H -0.027094 10 C 0.068939 11 H -0.041897 12 H -0.021292 13 C 0.068949 14 H -0.021303 15 H -0.041897 16 C 0.123537 17 H -0.027086 18 C 0.345745 19 H 0.008171 20 C 0.345729 21 H 0.008168 22 O -0.678473 23 O -0.678529 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097233 3 C -0.097318 5 C 0.639394 8 C 0.096397 10 C 0.005750 13 C 0.005749 16 C 0.096451 18 C 0.353916 20 C 0.353897 22 O -0.678473 23 O -0.678529 Electronic spatial extent (au): = 1462.8669 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= 0.0001 Z= -0.2503 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0620 YY= -66.2574 ZZ= -61.0980 XY= 0.0001 XZ= 2.5925 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5895 YY= -1.7849 ZZ= 3.3745 XY= 0.0001 XZ= 2.5925 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3309 YYY= 0.0013 ZZZ= -4.5901 XYY= -4.5858 XXY= -0.0013 XXZ= 2.3237 XZZ= 4.2928 YZZ= -0.0003 YYZ= -4.6297 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3322 YYYY= -454.0205 ZZZZ= -400.8109 XXXY= -0.0009 XXXZ= 25.2472 YYYX= 0.0022 YYYZ= -0.0012 ZZZX= -1.4228 ZZZY= 0.0021 XXYY= -270.3036 XXZZ= -230.4582 YYZZ= -137.0172 XXYZ= -0.0021 YYXZ= 2.4754 ZZXY= 0.0008 N-N= 6.505346143702D+02 E-N=-2.466037728994D+03 KE= 4.958567241719D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026217 2 O -19.176831 29.026286 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186436 15.890006 7 O -10.186414 15.884508 8 O -10.180370 15.882765 9 O -10.180193 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107169 2.296507 13 O -1.013195 2.785727 14 O -0.829084 1.400527 15 O -0.765909 1.721682 16 O -0.733696 1.473755 17 O -0.728678 1.513929 18 O -0.643758 1.895235 19 O -0.614529 1.756533 20 O -0.603989 1.457205 21 O -0.584676 1.408521 22 O -0.532374 1.336077 23 O -0.511541 1.178821 24 O -0.494177 0.996032 25 O -0.470196 1.352491 26 O -0.446711 1.573918 27 O -0.443553 1.143015 28 O -0.441044 1.573773 29 O -0.405580 1.357447 30 O -0.397903 1.212974 31 O -0.389635 1.719115 32 O -0.384147 1.292311 33 O -0.373291 1.575167 34 O -0.355257 2.366530 35 O -0.348819 1.413676 36 O -0.328580 1.796945 37 O -0.319425 1.470149 38 O -0.317079 1.391308 39 O -0.286259 1.368462 40 O -0.198006 1.279522 41 O -0.185597 1.798738 42 V -0.006986 1.479531 43 V 0.010188 1.673712 44 V 0.083786 0.940078 45 V 0.112325 0.984512 46 V 0.119133 1.770413 47 V 0.122466 1.842627 48 V 0.123157 0.999989 49 V 0.135170 1.073437 50 V 0.144243 1.535426 51 V 0.145258 1.041203 52 V 0.163942 1.653363 53 V 0.171442 1.388402 54 V 0.177647 1.367797 55 V 0.192700 1.270978 56 V 0.197770 2.353368 57 V 0.203001 1.219665 58 V 0.228886 1.314377 59 V 0.236117 1.143580 60 V 0.242721 1.412664 61 V 0.249115 1.439826 62 V 0.304389 1.683471 63 V 0.313625 1.479593 64 V 0.326617 1.752314 65 V 0.370133 2.525631 66 V 0.432158 1.929585 67 V 0.473981 1.814290 68 V 0.477971 1.842658 69 V 0.491401 1.616041 70 V 0.508306 2.036387 71 V 0.523167 2.095521 72 V 0.546532 2.522557 73 V 0.547871 1.755756 74 V 0.548668 2.108094 75 V 0.568906 2.371575 76 V 0.579345 2.171920 77 V 0.607435 2.323819 78 V 0.613354 1.950984 79 V 0.618225 1.942440 80 V 0.636305 2.358906 81 V 0.663090 2.521669 82 V 0.678634 2.532045 83 V 0.712830 2.399505 84 V 0.722927 2.418487 85 V 0.740942 2.512547 86 V 0.751900 2.579568 87 V 0.775363 2.174628 88 V 0.795747 2.393706 89 V 0.798773 2.614825 90 V 0.810708 2.533006 91 V 0.828474 2.500813 92 V 0.842108 2.285794 93 V 0.854432 2.766063 94 V 0.864505 2.706409 95 V 0.880607 2.597079 96 V 0.884449 2.489253 97 V 0.885197 2.710963 98 V 0.887089 2.868302 99 V 0.898055 2.577241 100 V 0.913853 2.700552 101 V 0.937166 2.656033 102 V 0.940303 2.589409 103 V 0.951236 2.714942 104 V 1.007937 2.256274 105 V 1.014390 2.336342 106 V 1.022949 2.836209 107 V 1.027250 2.464895 108 V 1.092088 3.076118 109 V 1.099205 2.654203 110 V 1.114141 2.823553 111 V 1.149208 2.616014 112 V 1.151872 2.999903 113 V 1.189463 2.470874 114 V 1.204053 2.548149 115 V 1.251267 2.394755 116 V 1.264389 2.522646 117 V 1.367265 2.620159 118 V 1.370459 2.851783 119 V 1.398335 2.557564 120 V 1.427043 2.655130 121 V 1.432163 2.569741 122 V 1.438601 2.643847 123 V 1.475740 2.604534 124 V 1.492042 2.727380 125 V 1.526425 2.731800 126 V 1.585295 2.729111 127 V 1.639987 2.848134 128 V 1.661093 2.867846 129 V 1.720442 2.847323 130 V 1.723417 2.956463 131 V 1.758450 2.890036 132 V 1.770892 3.084050 133 V 1.794190 3.089685 134 V 1.860008 3.080343 135 V 1.877782 3.223060 136 V 1.885341 3.369060 137 V 1.908422 3.243946 138 V 1.935620 3.247705 139 V 1.958247 3.419460 140 V 1.976521 3.549608 141 V 1.978378 3.699736 142 V 1.981014 3.551297 143 V 2.000535 3.502420 144 V 2.019366 3.666476 145 V 2.041605 3.521294 146 V 2.088899 3.490912 147 V 2.120238 3.689758 148 V 2.140826 3.517949 149 V 2.160192 3.640548 150 V 2.230126 3.505993 151 V 2.254878 3.549648 152 V 2.262028 3.557638 153 V 2.279910 3.600188 154 V 2.291932 3.680212 155 V 2.309613 3.817504 156 V 2.318550 3.601918 157 V 2.371172 3.779161 158 V 2.401507 3.844963 159 V 2.434358 3.875085 160 V 2.448086 3.771389 161 V 2.451441 3.854195 162 V 2.484077 3.927506 163 V 2.522247 3.909231 164 V 2.545380 4.007366 165 V 2.598900 4.362535 166 V 2.627404 4.427862 167 V 2.645181 4.262200 168 V 2.675687 4.223226 169 V 2.692960 4.304450 170 V 2.694419 4.369063 171 V 2.736159 4.291616 172 V 2.765915 4.303025 173 V 2.803898 4.577671 174 V 2.866863 4.485886 175 V 2.879950 4.651921 176 V 2.944564 4.768117 177 V 3.105761 4.916550 178 V 3.131189 4.838728 179 V 4.006222 10.862466 180 V 4.105775 10.794554 181 V 4.127667 10.147714 182 V 4.252021 10.394606 183 V 4.268090 10.250232 184 V 4.362069 10.479367 185 V 4.370179 10.258846 186 V 4.448583 10.340596 187 V 4.489350 10.367749 188 V 4.649656 10.705344 189 V 4.874521 11.552625 Total kinetic energy from orbitals= 4.958567241719D+02 Exact polarizability: 121.187 0.000 96.577 6.401 0.000 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 --- -528.8228 -6.6064 -0.0009 -0.0004 -0.0002 1.1880 Low frequencies --- 12.4821 98.5344 123.3697 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5927305 5.1133421 9.0023104 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 -- -528.8227 98.5296 123.3662 Red. masses -- 6.9481 4.2688 2.4726 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1084 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 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 -0.03 0.00 -0.01 3 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 -0.02 0.00 -0.02 4 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 -0.03 0.00 -0.01 5 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 0.18 0.00 -0.15 6 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 0.11 0.00 -0.63 7 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 0.67 0.00 -0.06 8 6 0.33 0.08 -0.14 0.19 0.06 0.01 -0.01 0.00 -0.03 9 1 0.16 0.06 -0.05 0.31 0.06 0.07 -0.02 0.00 -0.03 10 6 0.00 0.00 0.02 0.07 0.15 0.02 0.03 0.00 -0.04 11 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 0.06 -0.01 -0.02 12 1 -0.03 0.01 0.14 0.09 0.24 0.08 0.04 0.01 -0.08 13 6 0.00 0.00 0.02 -0.07 0.15 -0.02 0.03 0.00 -0.04 14 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 0.04 -0.01 -0.08 15 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 0.06 0.01 -0.02 16 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 -0.01 0.00 -0.03 17 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 -0.01 0.00 -0.03 18 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 0.02 19 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 0.04 0.00 0.01 20 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 0.02 21 1 0.23 -0.15 -0.19 0.07 0.18 0.15 0.04 0.00 0.01 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 -- 135.1428 173.0643 200.1003 Red. masses -- 4.5150 4.0358 1.8497 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4420 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 1 -0.16 -0.05 0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 3 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 4 1 0.16 -0.05 -0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 5 6 0.00 -0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 6 1 0.00 0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 7 1 0.00 -0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 8 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 9 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 10 6 0.03 0.01 0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 11 1 0.20 0.04 0.23 0.30 0.01 -0.02 0.42 -0.21 0.10 12 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 13 6 -0.03 0.01 -0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 14 1 -0.10 0.05 0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 15 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 16 6 0.21 -0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 0.01 17 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 0.03 0.01 0.02 18 6 0.06 0.07 -0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 19 1 -0.09 0.09 -0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 20 6 -0.06 0.07 0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 21 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 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 -- 244.2599 278.3727 369.6631 Red. masses -- 6.9577 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2551 0.6308 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 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 3 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 4 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 5 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 6 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 7 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 8 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 9 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 10 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 11 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 12 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 13 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 14 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 15 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 16 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 17 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 18 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 19 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 20 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 21 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 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 -- 507.8238 539.4789 592.9151 Red. masses -- 4.7176 4.0280 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5667 0.8390 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 1 -0.31 -0.03 0.37 0.45 0.05 -0.11 0.18 0.04 -0.33 3 6 0.14 0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.06 0.16 4 1 0.31 -0.03 -0.37 -0.45 0.05 0.11 -0.18 0.04 0.33 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 8 6 0.11 0.05 -0.02 0.02 0.03 0.14 -0.10 -0.04 -0.01 9 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 0.05 -0.02 0.02 10 6 0.02 -0.11 0.05 0.03 -0.15 0.16 -0.01 0.06 -0.04 11 1 -0.10 -0.10 -0.06 0.09 -0.09 0.25 0.17 0.03 0.11 12 1 -0.02 -0.10 0.17 0.08 -0.09 0.12 0.05 0.08 -0.25 13 6 -0.02 -0.11 -0.05 -0.03 -0.15 -0.16 0.01 0.06 0.04 14 1 0.02 -0.10 -0.17 -0.08 -0.09 -0.12 -0.05 0.08 0.25 15 1 0.10 -0.10 0.06 -0.09 -0.09 -0.25 -0.17 0.03 -0.11 16 6 -0.11 0.05 0.02 -0.02 0.03 -0.14 0.11 -0.03 0.01 17 1 0.03 0.03 0.06 0.01 0.05 0.10 -0.05 -0.02 -0.02 18 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 19 1 -0.13 0.03 0.12 -0.10 -0.05 0.11 -0.24 -0.04 0.23 20 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 21 1 0.13 0.03 -0.12 0.10 -0.05 -0.11 0.24 -0.04 -0.23 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 -- 595.6409 707.3966 745.7537 Red. masses -- 5.4318 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5965 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 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 -0.27 -0.07 0.22 3 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 0.03 -0.01 -0.04 4 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 -0.27 0.07 0.22 5 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.13 0.00 -0.13 6 1 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.10 7 1 0.02 0.00 0.01 -0.03 0.00 -0.02 -0.26 0.00 -0.18 8 6 -0.02 0.31 0.02 0.01 0.05 -0.01 0.01 0.01 -0.01 9 1 -0.04 0.30 0.09 0.39 0.11 -0.24 -0.20 -0.02 0.13 10 6 0.05 0.05 0.20 0.00 0.00 -0.02 0.02 0.01 0.00 11 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 -0.05 0.04 -0.05 12 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 -0.03 -0.04 0.07 13 6 0.05 -0.05 0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 14 1 0.09 0.04 -0.04 0.00 0.02 -0.02 -0.03 0.04 0.07 15 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 16 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 0.01 -0.01 -0.01 17 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 -0.20 0.02 0.13 18 6 0.05 -0.02 -0.07 0.01 0.02 0.03 0.09 -0.02 0.09 19 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 -0.14 0.22 -0.04 20 6 0.05 0.02 -0.07 0.01 -0.02 0.03 0.09 0.02 0.09 21 1 0.20 0.00 -0.14 -0.26 0.06 0.19 -0.14 -0.22 -0.04 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 -- 782.8979 811.9929 834.9240 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7271 0.0033 19.2688 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 1 0.22 0.09 -0.21 0.15 0.00 -0.17 0.14 0.04 -0.18 3 6 -0.03 0.00 0.03 0.10 -0.04 -0.03 0.06 -0.01 0.00 4 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 -0.14 0.04 0.18 5 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.03 0.00 6 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.08 0.00 7 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.06 0.00 8 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 -0.02 0.02 0.01 9 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 0.17 0.05 -0.10 10 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 -0.02 -0.01 0.06 11 1 0.15 -0.12 0.15 0.06 -0.03 0.11 0.07 0.02 0.15 12 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 0.03 0.01 -0.05 13 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 0.02 -0.01 -0.06 14 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 -0.03 0.02 0.05 15 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 -0.07 0.02 -0.15 16 6 -0.02 0.05 0.00 0.02 0.06 -0.01 0.02 0.02 -0.01 17 1 0.06 0.03 -0.08 -0.47 0.14 0.25 -0.17 0.05 0.10 18 6 -0.01 -0.02 0.00 0.08 0.07 0.02 -0.08 -0.06 -0.05 19 1 0.37 0.21 -0.32 -0.18 -0.05 0.21 0.36 0.21 -0.42 20 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 0.08 -0.06 0.05 21 1 0.36 -0.21 -0.32 0.18 -0.05 -0.21 -0.36 0.21 0.42 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 -- 840.1807 855.6479 875.8241 Red. masses -- 2.2466 1.4309 3.2615 Frc consts -- 0.9344 0.6172 1.4740 IR Inten -- 0.0201 0.2014 20.3570 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 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 3 6 0.05 -0.01 0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 4 1 0.03 0.02 0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 5 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 6 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 8 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 9 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 10 6 -0.11 0.14 -0.10 0.05 0.06 -0.08 0.02 0.01 0.01 11 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 12 1 0.08 0.41 -0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 13 6 -0.11 -0.14 -0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 14 1 0.08 -0.41 -0.35 -0.13 0.18 0.17 -0.01 0.04 -0.05 15 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 16 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 17 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 18 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 19 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 20 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 21 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 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 -- 924.8038 948.6732 961.8722 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6128 48.4264 1.5856 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 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.25 -0.10 0.20 3 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 4 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.24 0.10 0.19 5 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 6 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 7 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 8 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 9 1 -0.05 0.11 0.25 0.05 -0.02 -0.08 0.50 0.07 -0.15 10 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 11 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 12 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 13 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 14 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 15 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 16 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 17 1 0.05 0.11 -0.26 -0.06 -0.02 0.08 0.50 -0.07 -0.15 18 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 19 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 20 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 21 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 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 -- 962.4944 1007.0736 1012.0956 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9674 19.6756 7.3885 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 1 -0.51 -0.13 0.33 -0.09 -0.01 0.04 -0.15 -0.02 0.27 3 6 -0.03 -0.04 0.12 0.00 0.01 -0.03 -0.08 0.06 -0.05 4 1 0.51 -0.13 -0.33 -0.09 0.01 0.04 0.15 -0.02 -0.27 5 6 0.00 -0.03 0.00 0.27 0.00 0.27 0.00 -0.02 0.00 6 1 0.00 -0.06 0.00 0.27 0.00 0.26 0.00 -0.02 0.00 7 1 0.00 -0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 8 6 -0.01 0.10 0.02 -0.02 -0.03 0.04 -0.05 -0.09 0.04 9 1 0.13 0.11 0.01 0.23 0.00 -0.02 0.49 0.00 -0.34 10 6 -0.02 -0.04 0.06 0.01 0.02 -0.01 -0.02 0.03 -0.08 11 1 0.06 -0.08 0.12 -0.04 0.12 0.00 -0.01 0.05 -0.06 12 1 0.02 -0.06 -0.09 -0.02 -0.04 0.00 -0.04 0.01 -0.05 13 6 0.02 -0.04 -0.06 0.01 -0.02 -0.01 0.02 0.03 0.08 14 1 -0.02 -0.06 0.09 -0.02 0.04 0.00 0.04 0.01 0.05 15 1 -0.06 -0.07 -0.12 -0.04 -0.12 0.00 0.01 0.05 0.06 16 6 0.01 0.10 -0.02 -0.02 0.03 0.04 0.05 -0.09 -0.04 17 1 -0.13 0.11 -0.01 0.23 0.00 -0.02 -0.49 0.00 0.33 18 6 0.01 -0.01 -0.01 -0.21 -0.06 -0.18 -0.02 -0.02 0.01 19 1 0.07 -0.04 -0.01 -0.15 -0.24 -0.08 0.08 0.01 -0.05 20 6 -0.01 -0.01 0.01 -0.21 0.06 -0.18 0.02 -0.02 -0.01 21 1 -0.07 -0.04 0.01 -0.15 0.24 -0.08 -0.08 0.01 0.05 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 -- 1022.2368 1053.6334 1071.1416 Red. masses -- 2.7683 1.9941 2.0401 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1904 5.9461 96.9492 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 1 -0.03 0.07 0.21 0.00 -0.01 -0.08 0.05 -0.08 -0.01 3 6 0.11 -0.11 0.07 0.03 -0.02 0.06 -0.01 0.03 0.00 4 1 -0.03 -0.07 0.21 0.00 -0.01 0.08 0.05 0.08 -0.01 5 6 0.03 0.00 0.03 0.00 -0.02 0.00 0.12 0.00 0.13 6 1 0.03 0.00 0.03 0.00 0.02 0.00 0.12 0.00 0.11 7 1 0.01 0.00 0.02 0.00 0.05 0.00 0.09 0.00 0.11 8 6 -0.05 0.13 0.02 -0.07 0.04 0.05 0.03 0.00 -0.04 9 1 -0.15 0.17 -0.33 0.13 0.07 -0.06 -0.14 -0.03 0.08 10 6 -0.03 -0.15 -0.06 0.17 -0.01 -0.01 0.01 0.01 0.02 11 1 -0.03 -0.17 -0.06 -0.25 0.05 -0.38 0.00 -0.12 -0.05 12 1 -0.05 -0.32 -0.23 -0.02 -0.13 0.44 0.03 0.10 0.06 13 6 -0.03 0.15 -0.06 -0.17 -0.01 0.01 0.01 -0.01 0.02 14 1 -0.05 0.32 -0.23 0.02 -0.13 -0.44 0.03 -0.10 0.06 15 1 -0.03 0.17 -0.06 0.25 0.05 0.38 0.00 0.12 -0.05 16 6 -0.05 -0.13 0.02 0.07 0.04 -0.05 0.03 0.00 -0.04 17 1 -0.15 -0.17 -0.33 -0.13 0.07 0.06 -0.14 0.03 0.08 18 6 -0.01 0.02 0.00 -0.03 -0.01 -0.03 0.04 0.11 0.03 19 1 0.01 0.13 -0.09 -0.06 0.00 -0.03 -0.29 0.50 -0.16 20 6 -0.01 -0.02 0.00 0.03 -0.01 0.03 0.04 -0.11 0.03 21 1 0.01 -0.13 -0.09 0.06 0.00 0.03 -0.29 -0.50 -0.16 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 -- 1095.3053 1111.4546 1158.1962 Red. masses -- 3.1549 1.7231 1.4830 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6395 0.6254 6.9891 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 1 0.01 -0.01 -0.02 -0.13 0.47 -0.10 0.01 -0.02 0.01 3 6 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 4 1 -0.01 -0.01 0.02 -0.13 -0.47 -0.10 0.01 0.02 0.01 5 6 0.00 0.12 0.00 0.01 0.00 0.01 0.12 0.00 -0.14 6 1 0.00 -0.16 0.00 0.01 0.00 0.01 0.27 0.00 0.65 7 1 0.00 -0.19 0.00 0.01 0.00 0.01 -0.61 0.00 -0.29 8 6 -0.02 0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 9 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 -0.02 0.00 -0.02 10 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 11 1 -0.05 0.01 -0.08 0.03 0.24 0.11 -0.01 -0.03 -0.02 12 1 -0.01 -0.05 0.09 0.01 0.16 0.12 0.01 0.03 0.02 13 6 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 14 1 0.01 -0.05 -0.09 0.01 -0.16 0.12 0.01 -0.03 0.02 15 1 0.05 0.01 0.08 0.03 -0.24 0.11 -0.01 0.03 -0.02 16 6 0.02 0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 17 1 -0.04 0.03 0.01 -0.10 -0.03 -0.31 -0.02 0.00 -0.02 18 6 0.13 0.00 0.21 0.01 0.01 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 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 -0.02 -0.01 -0.01 21 1 -0.58 0.12 0.04 -0.03 -0.03 0.00 -0.02 -0.01 -0.01 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 -- 1184.5430 1184.7833 1206.1930 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0248 0.0021 208.2152 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 1 -0.17 0.38 -0.15 -0.16 0.36 -0.14 0.10 -0.23 0.09 3 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 0.01 0.00 4 1 -0.17 -0.38 -0.15 0.16 0.36 0.15 0.10 0.23 0.09 5 6 0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 0.06 6 1 0.04 0.00 0.06 0.00 0.02 0.00 0.09 0.00 0.09 7 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 0.03 8 6 0.02 0.00 0.01 0.04 -0.04 0.05 0.01 -0.01 0.00 9 1 0.18 -0.02 0.37 0.29 -0.05 0.46 -0.10 0.00 -0.18 10 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 11 1 0.02 0.03 0.05 -0.01 -0.10 -0.05 0.07 0.27 0.20 12 1 -0.06 -0.28 -0.19 -0.01 -0.06 -0.04 -0.02 -0.01 -0.02 13 6 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 14 1 -0.06 0.28 -0.19 0.01 -0.06 0.04 -0.02 0.01 -0.02 15 1 0.02 -0.03 0.05 0.01 -0.10 0.05 0.07 -0.27 0.20 16 6 0.02 0.00 0.01 -0.04 -0.04 -0.05 0.01 0.01 0.00 17 1 0.18 0.02 0.36 -0.30 -0.05 -0.46 -0.10 0.00 -0.18 18 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 19 1 0.00 -0.03 0.05 0.00 0.00 0.00 0.31 -0.31 0.18 20 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 21 1 0.00 0.03 0.05 0.00 0.00 -0.01 0.31 0.31 0.18 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 -- 1208.1303 1236.3044 1298.8968 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9054 1.0631 1.0853 IR Inten -- 0.0166 22.2949 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 1 0.00 -0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 4 1 0.00 -0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 5 6 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 6 1 0.00 0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 7 1 0.00 -0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 8 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 9 1 -0.01 0.00 -0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 10 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 11 1 0.00 0.01 0.00 0.10 0.41 0.33 0.04 0.51 0.21 12 1 0.00 -0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 13 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 14 1 0.00 -0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 15 1 0.00 0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 16 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 17 1 0.01 0.00 0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 18 6 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 19 1 0.02 -0.03 0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 20 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 21 1 -0.02 -0.03 -0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 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 -- 1307.2822 1318.7112 1371.3560 Red. masses -- 1.2656 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 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 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 0.11 -0.24 0.09 3 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.02 0.04 0.02 4 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 -0.11 -0.24 -0.09 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 0.03 0.00 7 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 8 6 0.00 0.00 0.00 0.05 0.02 0.10 -0.02 0.01 -0.03 9 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.17 0.01 0.28 10 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 -0.02 -0.08 -0.06 11 1 0.01 0.05 0.03 0.07 0.23 0.17 0.08 0.24 0.18 12 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 0.06 0.36 0.27 13 6 0.00 0.00 0.01 -0.01 0.12 -0.08 0.02 -0.08 0.06 14 1 0.01 -0.04 0.01 0.09 -0.42 0.34 -0.06 0.36 -0.27 15 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 -0.08 0.24 -0.18 16 6 0.00 0.00 0.00 0.05 -0.02 0.10 0.02 0.01 0.03 17 1 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.17 0.01 -0.28 18 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 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 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 21 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 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 -- 1403.4388 1453.8204 1464.5502 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0474 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 1 -0.20 0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 3 6 -0.01 -0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 4 1 0.20 0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 5 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 6 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 7 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 8 6 0.04 0.04 0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 9 1 -0.21 0.05 -0.30 0.04 0.03 0.27 0.01 0.00 0.00 10 6 -0.03 -0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 11 1 0.07 0.16 0.11 0.02 0.24 0.17 0.02 -0.02 0.01 12 1 0.01 0.24 0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 13 6 0.03 -0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 14 1 -0.01 0.24 -0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 15 1 -0.07 0.16 -0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 16 6 -0.04 0.04 -0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 17 1 0.21 0.05 0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 18 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 19 1 0.01 0.00 -0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 20 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 21 1 -0.01 0.00 0.01 0.39 0.15 0.17 0.10 0.14 0.05 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 -- 1482.8108 1521.1470 1540.2826 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8111 IR Inten -- 17.0264 1.3330 6.2111 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 1 0.20 -0.23 0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 3 6 0.02 -0.11 0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 4 1 0.20 0.23 0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 5 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 7 1 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 8 6 -0.09 0.00 -0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 9 1 0.30 0.00 0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 10 6 0.01 -0.03 0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 11 1 0.06 0.05 0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 12 1 0.01 0.09 0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 13 6 0.01 0.03 0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 14 1 0.01 -0.09 0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 15 1 0.06 -0.05 0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 16 6 -0.09 0.00 -0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 17 1 0.30 0.00 0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 18 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 19 1 -0.11 0.04 -0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 20 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 21 1 -0.11 -0.04 -0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 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 -- 1559.5842 1583.0473 1601.7108 Red. masses -- 2.9907 1.0960 3.6474 Frc consts -- 4.2859 1.6183 5.5132 IR Inten -- 8.0772 7.1234 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 1 0.15 -0.21 0.10 0.00 0.00 0.00 0.09 -0.45 0.04 3 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 0.12 0.16 4 1 0.15 0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 5 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 6 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 7 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 8 6 0.05 -0.08 0.06 0.00 0.00 0.00 0.14 -0.08 0.17 9 1 0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 10 6 0.01 0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 11 1 -0.28 0.09 -0.22 0.04 -0.03 0.03 -0.11 0.07 -0.09 12 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 0.04 0.01 -0.23 13 6 0.01 -0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 14 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 -0.04 0.01 0.23 15 1 -0.28 -0.08 -0.22 0.04 0.03 0.03 0.11 0.06 0.09 16 6 0.05 0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 17 1 0.06 0.09 0.02 0.00 0.00 0.00 0.14 -0.10 0.25 18 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 19 1 0.09 -0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 20 6 0.00 -0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 21 1 0.09 0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 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 -- 3017.4161 3020.8956 3036.3392 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5765 106.6244 72.4734 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 1 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 1 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 -0.03 0.00 -0.06 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 7 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 8 6 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 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 11 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 12 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 13 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 14 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 15 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 18 6 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 0.01 0.01 0.00 0.00 0.00 20 6 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 -0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2107 3069.1166 3087.3842 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1576 6.0495 6.1418 IR Inten -- 86.5328 7.6585 35.9193 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 6 1 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 7 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 8 6 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 6 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.06 0.02 0.00 11 1 0.00 0.00 0.00 0.07 0.04 -0.08 0.12 0.07 -0.14 12 1 0.06 -0.02 0.02 0.62 -0.25 0.18 0.60 -0.24 0.18 13 6 0.00 0.00 0.00 0.06 0.02 0.01 -0.06 -0.02 0.00 14 1 0.06 0.02 0.02 -0.62 -0.25 -0.18 0.60 0.24 0.18 15 1 0.00 0.00 0.00 -0.07 0.04 0.08 0.12 -0.07 -0.14 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 18 6 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 6 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 58 59 60 A A A Frequencies -- 3153.4885 3159.2501 3171.8830 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9191 5.7977 49.5606 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 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.21 0.25 0.25 0.36 3 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 4 1 0.25 -0.25 0.35 -0.15 0.15 -0.21 -0.25 0.25 -0.36 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 9 1 -0.05 0.50 0.04 -0.07 0.63 0.06 -0.05 0.49 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 12 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 15 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 16 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 17 1 0.05 0.50 -0.04 -0.07 -0.63 0.06 0.05 0.49 -0.04 18 6 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 6 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 -- 3185.8067 3290.9081 3307.6467 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7682 0.0858 1.5880 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 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.32 -0.32 0.45 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 6 0.01 -0.03 0.00 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 6 0.00 0.00 0.00 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 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 19 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 0.18 0.43 0.53 20 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 21 1 0.00 0.00 0.00 0.18 -0.43 0.53 0.18 -0.43 0.53 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 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 -- 944.860921782.018191902.34841 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 509189.8 (Joules/Mol) 121.69929 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.50 194.44 249.00 287.90 (Kelvin) 351.44 400.52 531.86 730.64 776.19 853.07 856.99 1017.78 1072.97 1126.41 1168.28 1201.27 1208.83 1231.09 1260.11 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 4346.39 4368.61 4404.39 4415.77 4442.05 4537.16 4545.45 4563.63 4583.66 4734.88 4758.96 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 30.638 23.558 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 0.429101D-73 -73.367440 -168.934774 Total V=0 0.689690D+16 15.838654 36.469848 Vib (Bot) 0.908551D-87 -87.041651 -200.420808 Vib (Bot) 1 0.208349D+01 0.318792 0.734046 Vib (Bot) 2 0.165520D+01 0.218851 0.503924 Vib (Bot) 3 0.150654D+01 0.177980 0.409814 Vib (Bot) 4 0.116328D+01 0.065686 0.151247 Vib (Bot) 5 0.996439D+00 -0.001549 -0.003567 Vib (Bot) 6 0.801185D+00 -0.096267 -0.221663 Vib (Bot) 7 0.691255D+00 -0.160362 -0.369247 Vib (Bot) 8 0.492613D+00 -0.307494 -0.708031 Vib (Bot) 9 0.321388D+00 -0.492971 -1.135107 Vib (Bot) 10 0.293826D+00 -0.531910 -1.224767 Vib (Bot) 11 0.253673D+00 -0.595725 -1.371708 Vib (Bot) 12 0.251811D+00 -0.598926 -1.379077 Vib (V=0) 0.146030D+03 2.164443 4.983814 Vib (V=0) 1 0.264265D+01 0.422039 0.971781 Vib (V=0) 2 0.222907D+01 0.348124 0.801586 Vib (V=0) 3 0.208734D+01 0.319594 0.735892 Vib (V=0) 4 0.176619D+01 0.247037 0.568823 Vib (V=0) 5 0.161485D+01 0.208132 0.479242 Vib (V=0) 6 0.144440D+01 0.159688 0.367696 Vib (V=0) 7 0.135313D+01 0.131340 0.302422 Vib (V=0) 8 0.120190D+01 0.079869 0.183906 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 0.640666D+06 5.806631 13.370263 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004076 0.000001602 0.000005149 2 1 -0.000000977 -0.000000213 -0.000000609 3 6 0.000004630 0.000001418 -0.000001996 4 1 -0.000000658 0.000000362 -0.000000308 5 6 -0.000002587 0.000001054 -0.000000140 6 1 0.000000853 0.000000667 -0.000000145 7 1 -0.000000164 0.000000514 -0.000002521 8 6 0.000003258 -0.000004701 -0.000002139 9 1 -0.000001444 -0.000000141 -0.000001754 10 6 -0.000000171 0.000001527 -0.000000286 11 1 0.000000956 0.000000393 -0.000000523 12 1 -0.000000237 0.000000901 0.000002435 13 6 0.000000855 0.000000260 0.000003587 14 1 0.000000345 -0.000001252 -0.000002145 15 1 -0.000001242 -0.000000371 0.000001478 16 6 -0.000005206 -0.000000997 0.000001328 17 1 0.000001424 0.000000056 -0.000001435 18 6 -0.000002233 0.000002372 -0.000001835 19 1 0.000001353 -0.000000759 0.000001049 20 6 0.000008506 -0.000002913 0.000001136 21 1 0.000000671 -0.000001032 -0.000001287 22 8 -0.000002898 -0.000001023 -0.000001166 23 8 -0.000000956 0.000002275 0.000002128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008506 RMS 0.000002173 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005024 RMS 0.000000891 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03190 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 0.32286 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvalue 1 is -3.19D-02 should be greater than 0.000000 Eigenvector: R22 R14 D91 D89 D98 1 0.56541 0.56535 0.16959 -0.16958 -0.14496 D94 D85 D87 R24 D11 1 0.14494 0.11839 -0.11836 -0.11436 0.11054 Angle between quadratic step and forces= 74.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008800 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R2 2.66027 0.00000 0.00000 -0.00001 -0.00001 2.66026 R3 2.62031 -0.00001 0.00000 0.00000 0.00000 2.62030 R4 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R5 2.62030 0.00000 0.00000 0.00001 0.00001 2.62030 R6 2.07491 0.00000 0.00000 -0.00001 -0.00001 2.07491 R7 2.07619 0.00000 0.00000 0.00000 0.00000 2.07618 R8 2.69178 0.00000 0.00000 0.00001 0.00001 2.69179 R9 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R10 4.44086 0.00000 0.00000 0.00029 0.00029 4.44115 R11 4.44128 0.00000 0.00000 -0.00013 -0.00013 4.44115 R12 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R13 2.86316 0.00000 0.00000 0.00001 0.00001 2.86317 R14 4.37607 0.00000 0.00000 -0.00024 -0.00024 4.37583 R15 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R16 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R17 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R18 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R19 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R20 2.86317 0.00000 0.00000 0.00000 0.00000 2.86317 R21 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R22 4.37568 0.00000 0.00000 0.00014 0.00014 4.37582 R23 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R24 2.62525 0.00000 0.00000 0.00002 0.00002 2.62526 R25 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R26 2.03574 0.00000 0.00000 0.00000 0.00000 2.03575 R27 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 A1 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A4 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A5 2.06740 0.00000 0.00000 0.00000 0.00000 2.06741 A6 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A7 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A8 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A9 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A10 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A11 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A12 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A13 1.82384 0.00000 0.00000 0.00013 0.00013 1.82398 A14 1.82399 0.00000 0.00000 -0.00002 -0.00002 1.82398 A15 1.05554 0.00000 0.00000 -0.00001 -0.00001 1.05553 A16 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A17 2.09880 0.00000 0.00000 -0.00003 -0.00003 2.09877 A18 1.72733 0.00000 0.00000 0.00000 0.00000 1.72734 A19 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A20 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73924 A21 1.63567 0.00000 0.00000 0.00012 0.00012 1.63579 A22 1.87950 0.00000 0.00000 -0.00003 -0.00003 1.87947 A23 1.91096 0.00000 0.00000 0.00003 0.00003 1.91099 A24 1.96751 0.00000 0.00000 0.00000 0.00000 1.96751 A25 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A26 1.90729 0.00000 0.00000 0.00000 0.00000 1.90728 A27 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A28 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A29 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A30 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A31 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96751 A32 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A33 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A34 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A35 2.15559 0.00000 0.00000 0.00008 0.00008 2.15567 A36 2.09873 0.00000 0.00000 0.00004 0.00004 2.09877 A37 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A38 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A39 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A40 1.63585 0.00000 0.00000 -0.00006 -0.00006 1.63579 A41 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A42 1.54415 0.00000 0.00000 -0.00001 -0.00001 1.54415 A43 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A44 1.86556 0.00000 0.00000 0.00002 0.00002 1.86558 A45 2.21854 0.00000 0.00000 -0.00002 -0.00002 2.21853 A46 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A47 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A48 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A49 1.54419 0.00000 0.00000 -0.00004 -0.00004 1.54415 A50 1.86551 0.00000 0.00000 0.00007 0.00007 1.86558 A51 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A52 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90227 A53 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A54 1.86545 0.00000 0.00000 0.00000 0.00000 1.86544 A55 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 D1 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D2 -2.90010 0.00000 0.00000 0.00008 0.00008 -2.90002 D3 2.90005 0.00000 0.00000 -0.00002 -0.00002 2.90002 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09754 D6 -2.78349 0.00000 0.00000 0.00000 0.00000 -2.78349 D7 1.76007 0.00000 0.00000 -0.00014 -0.00014 1.75993 D8 -2.99631 0.00000 0.00000 0.00001 0.00001 -2.99630 D9 0.60088 0.00000 0.00000 0.00006 0.00006 0.60094 D10 -1.13874 0.00000 0.00000 -0.00009 -0.00009 -1.13883 D11 -0.60098 0.00000 0.00000 0.00004 0.00004 -0.60094 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 2.78341 0.00000 0.00000 0.00008 0.00008 2.78349 D15 0.09755 0.00000 0.00000 -0.00001 -0.00001 0.09754 D16 -1.75992 0.00000 0.00000 -0.00001 -0.00001 -1.75993 D17 -2.59452 0.00000 0.00000 0.00000 0.00000 -2.59452 D18 2.59453 0.00000 0.00000 -0.00001 -0.00001 2.59452 D19 1.57646 0.00000 0.00000 0.00000 0.00000 1.57646 D20 0.48233 0.00000 0.00000 -0.00001 -0.00001 0.48232 D21 -0.48232 0.00000 0.00000 0.00000 0.00000 -0.48232 D22 -1.57646 0.00000 0.00000 -0.00001 -0.00001 -1.57646 D23 2.24084 0.00000 0.00000 0.00008 0.00008 2.24092 D24 -1.92728 0.00000 0.00000 0.00008 0.00008 -1.92720 D25 0.15832 0.00000 0.00000 0.00007 0.00007 0.15839 D26 -2.24085 0.00000 0.00000 -0.00007 -0.00007 -2.24092 D27 1.92727 0.00000 0.00000 -0.00007 -0.00007 1.92720 D28 -0.15832 0.00000 0.00000 -0.00007 -0.00007 -0.15839 D29 -1.26802 0.00000 0.00000 0.00025 0.00025 -1.26777 D30 0.45427 0.00000 0.00000 0.00016 0.00016 0.45443 D31 1.26758 0.00000 0.00000 0.00018 0.00018 1.26776 D32 -0.45445 0.00000 0.00000 0.00002 0.00002 -0.45443 D33 1.53620 0.00000 0.00000 -0.00023 -0.00023 1.53597 D34 -2.74981 0.00000 0.00000 -0.00023 -0.00023 -2.75004 D35 -0.56901 0.00000 0.00000 -0.00021 -0.00021 -0.56922 D36 -1.16581 0.00000 0.00000 -0.00018 -0.00018 -1.16600 D37 0.83136 0.00000 0.00000 -0.00018 -0.00018 0.83118 D38 3.01216 0.00000 0.00000 -0.00016 -0.00016 3.01200 D39 -2.95566 0.00000 0.00000 -0.00016 -0.00016 -2.95582 D40 -0.95849 0.00000 0.00000 -0.00015 -0.00015 -0.95864 D41 1.22231 0.00000 0.00000 -0.00013 -0.00013 1.22218 D42 -1.25628 0.00000 0.00000 0.00007 0.00007 -1.25621 D43 0.98647 0.00000 0.00000 0.00005 0.00005 0.98652 D44 3.02073 0.00000 0.00000 0.00007 0.00007 3.02080 D45 0.87098 0.00000 0.00000 0.00004 0.00004 0.87103 D46 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D47 -1.13520 0.00000 0.00000 0.00005 0.00005 -1.13514 D48 2.90765 0.00000 0.00000 0.00007 0.00007 2.90771 D49 -1.13279 0.00000 0.00000 0.00005 0.00005 -1.13274 D50 0.90147 0.00000 0.00000 0.00008 0.00008 0.90154 D51 1.77150 0.00000 0.00000 -0.00026 -0.00026 1.77124 D52 -2.49195 0.00000 0.00000 -0.00028 -0.00028 -2.49224 D53 -0.42003 0.00000 0.00000 -0.00029 -0.00029 -0.42031 D54 -2.16029 0.00000 0.00000 0.00030 0.00030 -2.15999 D55 2.08889 0.00000 0.00000 0.00030 0.00030 2.08918 D56 -0.00026 0.00000 0.00000 0.00025 0.00025 0.00000 D57 2.03367 0.00000 0.00000 0.00034 0.00034 2.03401 D58 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D59 -2.08948 0.00000 0.00000 0.00029 0.00029 -2.08919 D60 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D61 -2.03435 0.00000 0.00000 0.00034 0.00034 -2.03402 D62 2.15969 0.00000 0.00000 0.00029 0.00029 2.15998 D63 0.42047 0.00000 0.00000 -0.00015 -0.00015 0.42032 D64 2.49238 0.00000 0.00000 -0.00014 -0.00014 2.49224 D65 -1.77111 0.00000 0.00000 -0.00012 -0.00012 -1.77123 D66 0.56941 0.00000 0.00000 -0.00019 -0.00019 0.56922 D67 -3.01189 0.00000 0.00000 -0.00011 -0.00011 -3.01200 D68 -1.22208 0.00000 0.00000 -0.00010 -0.00010 -1.22218 D69 2.75025 0.00000 0.00000 -0.00021 -0.00021 2.75005 D70 -0.83105 0.00000 0.00000 -0.00013 -0.00013 -0.83118 D71 0.95876 0.00000 0.00000 -0.00012 -0.00012 0.95864 D72 -1.53575 0.00000 0.00000 -0.00021 -0.00021 -1.53596 D73 1.16613 0.00000 0.00000 -0.00014 -0.00014 1.16600 D74 2.95595 0.00000 0.00000 -0.00013 -0.00013 2.95582 D75 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D76 1.25619 0.00000 0.00000 0.00002 0.00002 1.25621 D77 -3.02082 0.00000 0.00000 0.00001 0.00001 -3.02080 D78 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D79 -2.90775 0.00000 0.00000 0.00004 0.00004 -2.90772 D80 -0.90157 0.00000 0.00000 0.00003 0.00003 -0.90155 D81 -3.11381 0.00000 0.00000 0.00005 0.00005 -3.11376 D82 -0.87107 0.00000 0.00000 0.00004 0.00004 -0.87103 D83 1.13510 0.00000 0.00000 0.00004 0.00004 1.13514 D84 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D85 -1.76585 0.00000 0.00000 0.00005 0.00005 -1.76580 D86 2.00972 0.00000 0.00000 0.00004 0.00004 2.00976 D87 1.76582 0.00000 0.00000 -0.00002 -0.00002 1.76580 D88 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D89 -2.50767 0.00000 0.00000 0.00004 0.00004 -2.50763 D90 -2.00971 0.00000 0.00000 -0.00006 -0.00006 -2.00976 D91 2.50761 0.00000 0.00000 0.00001 0.00001 2.50762 D92 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D93 -1.91001 0.00000 0.00000 0.00000 0.00000 -1.91001 D94 2.69577 0.00000 0.00000 0.00001 0.00001 2.69578 D95 0.09889 0.00000 0.00000 0.00004 0.00004 0.09893 D96 1.91005 0.00000 0.00000 -0.00004 -0.00004 1.91001 D97 -0.09888 0.00000 0.00000 -0.00005 -0.00005 -0.09893 D98 -2.69572 0.00000 0.00000 -0.00006 -0.00006 -2.69578 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000453 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-2.578884D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3866 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0883 -DE/DX = 0.0 ! ! R5 R(3,16) 1.3866 -DE/DX = 0.0 ! ! R6 R(5,6) 1.098 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0987 -DE/DX = 0.0 ! ! R8 R(5,22) 1.4244 -DE/DX = 0.0 ! ! R9 R(5,23) 1.4244 -DE/DX = 0.0 ! ! R10 R(7,12) 2.35 -DE/DX = 0.0 ! ! R11 R(7,14) 2.3502 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0891 -DE/DX = 0.0 ! ! R13 R(8,10) 1.5151 -DE/DX = 0.0 ! ! R14 R(8,18) 2.3157 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0989 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0955 -DE/DX = 0.0 ! ! R17 R(10,13) 1.5582 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R19 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R20 R(13,16) 1.5151 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0891 -DE/DX = 0.0 ! ! R22 R(16,20) 2.3155 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0773 -DE/DX = 0.0 ! ! R24 R(18,20) 1.3892 -DE/DX = 0.0 ! ! R25 R(18,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(20,21) 1.0773 -DE/DX = 0.0 ! ! R27 R(20,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7792 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.2856 -DE/DX = 0.0 ! ! A3 A(3,1,8) 118.4543 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.7791 -DE/DX = 0.0 ! ! A5 A(1,3,16) 118.4535 -DE/DX = 0.0 ! ! A6 A(4,3,16) 120.2863 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0603 -DE/DX = 0.0 ! ! A8 A(6,5,22) 109.7873 -DE/DX = 0.0 ! ! A9 A(6,5,23) 109.7872 -DE/DX = 0.0 ! ! A10 A(7,5,22) 109.8869 -DE/DX = 0.0 ! ! A11 A(7,5,23) 109.8871 -DE/DX = 0.0 ! ! A12 A(22,5,23) 107.3905 -DE/DX = 0.0 ! ! A13 A(5,7,12) 104.4986 -DE/DX = 0.0 ! ! A14 A(5,7,14) 104.5072 -DE/DX = 0.0 ! ! A15 A(12,7,14) 60.4782 -DE/DX = 0.0 ! ! A16 A(1,8,9) 119.2217 -DE/DX = 0.0 ! ! A17 A(1,8,10) 120.2526 -DE/DX = 0.0 ! ! A18 A(1,8,18) 98.9689 -DE/DX = 0.0 ! ! A19 A(9,8,10) 115.5329 -DE/DX = 0.0 ! ! A20 A(9,8,18) 99.6559 -DE/DX = 0.0 ! ! A21 A(10,8,18) 93.7167 -DE/DX = 0.0 ! ! A22 A(8,10,11) 107.6876 -DE/DX = 0.0 ! ! A23 A(8,10,12) 109.4902 -DE/DX = 0.0 ! ! A24 A(8,10,13) 112.73 -DE/DX = 0.0 ! ! A25 A(11,10,12) 105.6688 -DE/DX = 0.0 ! ! A26 A(11,10,13) 109.2794 -DE/DX = 0.0 ! ! A27 A(12,10,13) 111.6654 -DE/DX = 0.0 ! ! A28 A(7,12,10) 123.5191 -DE/DX = 0.0 ! ! A29 A(10,13,14) 111.6644 -DE/DX = 0.0 ! ! A30 A(10,13,15) 109.2789 -DE/DX = 0.0 ! ! A31 A(10,13,16) 112.7311 -DE/DX = 0.0 ! ! A32 A(14,13,15) 105.6695 -DE/DX = 0.0 ! ! A33 A(14,13,16) 109.494 -DE/DX = 0.0 ! ! A34 A(15,13,16) 107.6834 -DE/DX = 0.0 ! ! A35 A(7,14,13) 123.5064 -DE/DX = 0.0 ! ! A36 A(3,16,13) 120.2487 -DE/DX = 0.0 ! ! A37 A(3,16,17) 119.2228 -DE/DX = 0.0 ! ! A38 A(3,16,20) 98.9722 -DE/DX = 0.0 ! ! A39 A(13,16,17) 115.5324 -DE/DX = 0.0 ! ! A40 A(13,16,20) 93.7273 -DE/DX = 0.0 ! ! A41 A(17,16,20) 99.6493 -DE/DX = 0.0 ! ! A42 A(8,18,19) 88.4735 -DE/DX = 0.0 ! ! A43 A(8,18,20) 106.8151 -DE/DX = 0.0 ! ! A44 A(8,18,23) 106.8887 -DE/DX = 0.0 ! ! A45 A(19,18,20) 127.1132 -DE/DX = 0.0 ! ! A46 A(19,18,23) 114.2779 -DE/DX = 0.0 ! ! A47 A(20,18,23) 108.992 -DE/DX = 0.0 ! ! A48 A(16,20,18) 106.8175 -DE/DX = 0.0 ! ! A49 A(16,20,21) 88.4757 -DE/DX = 0.0 ! ! A50 A(16,20,22) 106.8859 -DE/DX = 0.0 ! ! A51 A(18,20,21) 127.1113 -DE/DX = 0.0 ! ! A52 A(18,20,22) 108.993 -DE/DX = 0.0 ! ! A53 A(21,20,22) 114.2774 -DE/DX = 0.0 ! ! A54 A(5,22,20) 106.8822 -DE/DX = 0.0 ! ! A55 A(5,23,18) 106.8825 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0019 -DE/DX = 0.0 ! ! D2 D(2,1,3,16) -166.1634 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 166.1604 -DE/DX = 0.0 ! ! D4 D(8,1,3,16) -0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -5.5858 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -159.4821 -DE/DX = 0.0 ! ! D7 D(2,1,8,18) 100.8449 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) -171.6757 -DE/DX = 0.0 ! ! D9 D(3,1,8,10) 34.4279 -DE/DX = 0.0 ! ! D10 D(3,1,8,18) -65.2451 -DE/DX = 0.0 ! ! D11 D(1,3,16,13) -34.4336 -DE/DX = 0.0 ! ! D12 D(1,3,16,17) 171.6782 -DE/DX = 0.0 ! ! D13 D(1,3,16,20) 65.253 -DE/DX = 0.0 ! ! D14 D(4,3,16,13) 159.4774 -DE/DX = 0.0 ! ! D15 D(4,3,16,17) 5.5891 -DE/DX = 0.0 ! ! D16 D(4,3,16,20) -100.836 -DE/DX = 0.0 ! ! D17 D(6,5,7,12) -148.6552 -DE/DX = 0.0 ! ! D18 D(6,5,7,14) 148.6555 -DE/DX = 0.0 ! ! D19 D(22,5,7,12) 90.3246 -DE/DX = 0.0 ! ! D20 D(22,5,7,14) 27.6352 -DE/DX = 0.0 ! ! D21 D(23,5,7,12) -27.6349 -DE/DX = 0.0 ! ! D22 D(23,5,7,14) -90.3243 -DE/DX = 0.0 ! ! D23 D(6,5,22,20) 128.3908 -DE/DX = 0.0 ! ! D24 D(7,5,22,20) -110.4249 -DE/DX = 0.0 ! ! D25 D(23,5,22,20) 9.071 -DE/DX = 0.0 ! ! D26 D(6,5,23,18) -128.3911 -DE/DX = 0.0 ! ! D27 D(7,5,23,18) 110.4246 -DE/DX = 0.0 ! ! D28 D(22,5,23,18) -9.0713 -DE/DX = 0.0 ! ! D29 D(5,7,12,10) -72.6523 -DE/DX = 0.0 ! ! D30 D(14,7,12,10) 26.0275 -DE/DX = 0.0 ! ! D31 D(5,7,14,13) 72.6269 -DE/DX = 0.0 ! ! D32 D(12,7,14,13) -26.0383 -DE/DX = 0.0 ! ! D33 D(1,8,10,11) 88.0177 -DE/DX = 0.0 ! ! D34 D(1,8,10,12) -157.5526 -DE/DX = 0.0 ! ! D35 D(1,8,10,13) -32.602 -DE/DX = 0.0 ! ! D36 D(9,8,10,11) -66.7961 -DE/DX = 0.0 ! ! D37 D(9,8,10,12) 47.6336 -DE/DX = 0.0 ! ! D38 D(9,8,10,13) 172.5843 -DE/DX = 0.0 ! ! D39 D(18,8,10,11) -169.3469 -DE/DX = 0.0 ! ! D40 D(18,8,10,12) -54.9173 -DE/DX = 0.0 ! ! D41 D(18,8,10,13) 70.0334 -DE/DX = 0.0 ! ! D42 D(1,8,18,19) -71.9795 -DE/DX = 0.0 ! ! D43 D(1,8,18,20) 56.5204 -DE/DX = 0.0 ! ! D44 D(1,8,18,23) 173.0749 -DE/DX = 0.0 ! ! D45 D(9,8,18,19) 49.9037 -DE/DX = 0.0 ! ! D46 D(9,8,18,20) 178.4036 -DE/DX = 0.0 ! ! D47 D(9,8,18,23) -65.0419 -DE/DX = 0.0 ! ! D48 D(10,8,18,19) 166.5958 -DE/DX = 0.0 ! ! D49 D(10,8,18,20) -64.9042 -DE/DX = 0.0 ! ! D50 D(10,8,18,23) 51.6503 -DE/DX = 0.0 ! ! D51 D(8,10,12,7) 101.4994 -DE/DX = 0.0 ! ! D52 D(11,10,12,7) -142.7782 -DE/DX = 0.0 ! ! D53 D(13,10,12,7) -24.0658 -DE/DX = 0.0 ! ! D54 D(8,10,13,14) -123.7755 -DE/DX = 0.0 ! ! D55 D(8,10,13,15) 119.6843 -DE/DX = 0.0 ! ! D56 D(8,10,13,16) -0.0146 -DE/DX = 0.0 ! ! D57 D(11,10,13,14) 116.5205 -DE/DX = 0.0 ! ! D58 D(11,10,13,15) -0.0197 -DE/DX = 0.0 ! ! D59 D(11,10,13,16) -119.7186 -DE/DX = 0.0 ! ! D60 D(12,10,13,14) -0.0197 -DE/DX = 0.0 ! ! D61 D(12,10,13,15) -116.5599 -DE/DX = 0.0 ! ! D62 D(12,10,13,16) 123.7411 -DE/DX = 0.0 ! ! D63 D(10,13,14,7) 24.0914 -DE/DX = 0.0 ! ! D64 D(15,13,14,7) 142.8031 -DE/DX = 0.0 ! ! D65 D(16,13,14,7) -101.4772 -DE/DX = 0.0 ! ! D66 D(10,13,16,3) 32.625 -DE/DX = 0.0 ! ! D67 D(10,13,16,17) -172.5687 -DE/DX = 0.0 ! ! D68 D(10,13,16,20) -70.02 -DE/DX = 0.0 ! ! D69 D(14,13,16,3) 157.578 -DE/DX = 0.0 ! ! D70 D(14,13,16,17) -47.6157 -DE/DX = 0.0 ! ! D71 D(14,13,16,20) 54.933 -DE/DX = 0.0 ! ! D72 D(15,13,16,3) -87.9918 -DE/DX = 0.0 ! ! D73 D(15,13,16,17) 66.8145 -DE/DX = 0.0 ! ! D74 D(15,13,16,20) 169.3633 -DE/DX = 0.0 ! ! D75 D(3,16,20,18) -56.5245 -DE/DX = 0.0 ! ! D76 D(3,16,20,21) 71.9746 -DE/DX = 0.0 ! ! D77 D(3,16,20,22) -173.08 -DE/DX = 0.0 ! ! D78 D(13,16,20,18) 64.899 -DE/DX = 0.0 ! ! D79 D(13,16,20,21) -166.6018 -DE/DX = 0.0 ! ! D80 D(13,16,20,22) -51.6564 -DE/DX = 0.0 ! ! D81 D(17,16,20,18) -178.4079 -DE/DX = 0.0 ! ! D82 D(17,16,20,21) -49.9088 -DE/DX = 0.0 ! ! D83 D(17,16,20,22) 65.0367 -DE/DX = 0.0 ! ! D84 D(8,18,20,16) 0.0012 -DE/DX = 0.0 ! ! D85 D(8,18,20,21) -101.1756 -DE/DX = 0.0 ! ! D86 D(8,18,20,22) 115.1486 -DE/DX = 0.0 ! ! D87 D(19,18,20,16) 101.174 -DE/DX = 0.0 ! ! D88 D(19,18,20,21) -0.0028 -DE/DX = 0.0 ! ! D89 D(19,18,20,22) -143.6786 -DE/DX = 0.0 ! ! D90 D(23,18,20,16) -115.1477 -DE/DX = 0.0 ! ! D91 D(23,18,20,21) 143.6755 -DE/DX = 0.0 ! ! D92 D(23,18,20,22) -0.0003 -DE/DX = 0.0 ! ! D93 D(8,18,23,5) -109.4356 -DE/DX = 0.0 ! ! D94 D(19,18,23,5) 154.4565 -DE/DX = 0.0 ! ! D95 D(20,18,23,5) 5.6659 -DE/DX = 0.0 ! ! D96 D(16,20,22,5) 109.4379 -DE/DX = 0.0 ! ! D97 D(18,20,22,5) -5.6653 -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 Tue Mar 21 15:25:48 2017.