Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5108. 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 22-Jan-2018 ****************************************** %chk=H:\computaional year 3\exercise 2\TS pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.75851 0.387 0. C 2.42035 1.06955 -1.28862 H 2.02622 0.32512 -1.95014 C 1.19554 2.4648 1.13006 C 1.1903 1.03281 1.12554 C 0.77024 3.1205 0.00731 H 0.93011 4.19283 -0.10518 H 0.91282 -0.68506 -0.121 H 1.70009 0.50327 1.9252 H 1.70853 2.98576 1.93321 O 3.53001 2.91885 -0.54804 O 3.52689 0.58907 -0.5568 C 2.42054 2.44661 -1.28202 H 2.03196 3.19599 -1.94173 C -0.29495 2.5314 -0.88452 H -0.21188 2.91962 -1.91666 H -1.27658 2.89791 -0.5123 C -0.29994 0.98965 -0.89027 H -0.21608 0.60859 -1.92506 H -1.28515 0.62675 -0.52397 C 4.19702 1.75112 0.00519 H 5.23579 1.75111 -0.34805 H 4.05195 1.74694 1.09327 Add virtual bond connecting atoms C2 and C1 Dist= 4.18D+00. Add virtual bond connecting atoms H3 and C1 Dist= 4.40D+00. Add virtual bond connecting atoms H3 and H19 Dist= 4.27D+00. Add virtual bond connecting atoms C13 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms H14 and C6 Dist= 4.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2109 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.3268 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3676 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0898 calculate D2E/DX2 analytically ! ! R5 R(1,18) 1.5087 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.071 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.411 calculate D2E/DX2 analytically ! ! R8 R(2,13) 1.3771 calculate D2E/DX2 analytically ! ! R9 R(3,19) 2.2603 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.432 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.368 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0861 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0862 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.09 calculate D2E/DX2 analytically ! ! R15 R(6,13) 2.2 calculate D2E/DX2 analytically ! ! R16 R(6,14) 2.323 calculate D2E/DX2 analytically ! ! R17 R(6,15) 1.509 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.4116 calculate D2E/DX2 analytically ! ! R19 R(11,21) 1.4541 calculate D2E/DX2 analytically ! ! R20 R(12,21) 1.4544 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.0714 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.1059 calculate D2E/DX2 analytically ! ! R23 R(15,17) 1.112 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.5418 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.1059 calculate D2E/DX2 analytically ! ! R26 R(18,20) 1.112 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 95.5426 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 97.6166 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 93.4446 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 122.027 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 78.676 calculate D2E/DX2 analytically ! ! A6 A(3,1,18) 84.1621 calculate D2E/DX2 analytically ! ! A7 A(5,1,8) 120.7431 calculate D2E/DX2 analytically ! ! A8 A(5,1,18) 121.2333 calculate D2E/DX2 analytically ! ! A9 A(8,1,18) 115.2618 calculate D2E/DX2 analytically ! ! A10 A(1,2,12) 100.4887 calculate D2E/DX2 analytically ! ! A11 A(1,2,13) 107.8199 calculate D2E/DX2 analytically ! ! A12 A(3,2,12) 111.8548 calculate D2E/DX2 analytically ! ! A13 A(3,2,13) 134.2715 calculate D2E/DX2 analytically ! ! A14 A(12,2,13) 109.7509 calculate D2E/DX2 analytically ! ! A15 A(1,3,19) 56.4181 calculate D2E/DX2 analytically ! ! A16 A(2,3,19) 105.7264 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 118.397 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 118.929 calculate D2E/DX2 analytically ! ! A19 A(6,4,10) 121.5908 calculate D2E/DX2 analytically ! ! A20 A(1,5,4) 118.4227 calculate D2E/DX2 analytically ! ! A21 A(1,5,9) 121.5921 calculate D2E/DX2 analytically ! ! A22 A(4,5,9) 118.913 calculate D2E/DX2 analytically ! ! A23 A(4,6,7) 120.7065 calculate D2E/DX2 analytically ! ! A24 A(4,6,13) 95.7945 calculate D2E/DX2 analytically ! ! A25 A(4,6,14) 122.3657 calculate D2E/DX2 analytically ! ! A26 A(4,6,15) 121.1583 calculate D2E/DX2 analytically ! ! A27 A(7,6,13) 97.5185 calculate D2E/DX2 analytically ! ! A28 A(7,6,14) 78.5672 calculate D2E/DX2 analytically ! ! A29 A(7,6,15) 115.2525 calculate D2E/DX2 analytically ! ! A30 A(13,6,15) 93.645 calculate D2E/DX2 analytically ! ! A31 A(14,6,15) 84.2737 calculate D2E/DX2 analytically ! ! A32 A(13,11,21) 106.8391 calculate D2E/DX2 analytically ! ! A33 A(2,12,21) 106.839 calculate D2E/DX2 analytically ! ! A34 A(2,13,6) 107.9999 calculate D2E/DX2 analytically ! ! A35 A(2,13,11) 109.7024 calculate D2E/DX2 analytically ! ! A36 A(2,13,14) 134.1444 calculate D2E/DX2 analytically ! ! A37 A(6,13,11) 100.5082 calculate D2E/DX2 analytically ! ! A38 A(11,13,14) 111.7923 calculate D2E/DX2 analytically ! ! A39 A(6,15,16) 111.1944 calculate D2E/DX2 analytically ! ! A40 A(6,15,17) 107.2565 calculate D2E/DX2 analytically ! ! A41 A(6,15,18) 113.2583 calculate D2E/DX2 analytically ! ! A42 A(16,15,17) 105.2502 calculate D2E/DX2 analytically ! ! A43 A(16,15,18) 110.3536 calculate D2E/DX2 analytically ! ! A44 A(17,15,18) 109.1469 calculate D2E/DX2 analytically ! ! A45 A(1,18,15) 113.2648 calculate D2E/DX2 analytically ! ! A46 A(1,18,19) 111.1807 calculate D2E/DX2 analytically ! ! A47 A(1,18,20) 107.2681 calculate D2E/DX2 analytically ! ! A48 A(15,18,19) 110.3537 calculate D2E/DX2 analytically ! ! A49 A(15,18,20) 109.1463 calculate D2E/DX2 analytically ! ! A50 A(19,18,20) 105.2461 calculate D2E/DX2 analytically ! ! A51 A(3,19,18) 97.4016 calculate D2E/DX2 analytically ! ! A52 A(11,21,12) 106.4549 calculate D2E/DX2 analytically ! ! A53 A(11,21,22) 108.1678 calculate D2E/DX2 analytically ! ! A54 A(11,21,23) 108.6357 calculate D2E/DX2 analytically ! ! A55 A(12,21,22) 108.1689 calculate D2E/DX2 analytically ! ! A56 A(12,21,23) 108.607 calculate D2E/DX2 analytically ! ! A57 A(22,21,23) 116.3745 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,12) 57.1253 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,13) -57.7412 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,12) -64.9572 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,13) -179.8236 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,12) 178.9784 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,13) 64.1119 calculate D2E/DX2 analytically ! ! D7 D(5,1,3,19) -139.6398 calculate D2E/DX2 analytically ! ! D8 D(8,1,3,19) 101.0415 calculate D2E/DX2 analytically ! ! D9 D(18,1,3,19) -16.2148 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) 66.0311 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,9) -101.9968 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,4) 72.4222 calculate D2E/DX2 analytically ! ! D13 D(3,1,5,9) -95.6058 calculate D2E/DX2 analytically ! ! D14 D(8,1,5,4) 168.3093 calculate D2E/DX2 analytically ! ! D15 D(8,1,5,9) 0.2813 calculate D2E/DX2 analytically ! ! D16 D(18,1,5,4) -31.4063 calculate D2E/DX2 analytically ! ! D17 D(18,1,5,9) 160.5657 calculate D2E/DX2 analytically ! ! D18 D(2,1,18,15) -68.7274 calculate D2E/DX2 analytically ! ! D19 D(2,1,18,19) 56.2059 calculate D2E/DX2 analytically ! ! D20 D(2,1,18,20) 170.7745 calculate D2E/DX2 analytically ! ! D21 D(3,1,18,15) -94.2755 calculate D2E/DX2 analytically ! ! D22 D(3,1,18,19) 30.6578 calculate D2E/DX2 analytically ! ! D23 D(3,1,18,20) 145.2264 calculate D2E/DX2 analytically ! ! D24 D(5,1,18,15) 29.88 calculate D2E/DX2 analytically ! ! D25 D(5,1,18,19) 154.8134 calculate D2E/DX2 analytically ! ! D26 D(5,1,18,20) -90.6181 calculate D2E/DX2 analytically ! ! D27 D(8,1,18,15) -168.8194 calculate D2E/DX2 analytically ! ! D28 D(8,1,18,19) -43.886 calculate D2E/DX2 analytically ! ! D29 D(8,1,18,20) 70.6825 calculate D2E/DX2 analytically ! ! D30 D(12,2,3,19) 143.0595 calculate D2E/DX2 analytically ! ! D31 D(13,2,3,19) -62.8481 calculate D2E/DX2 analytically ! ! D32 D(1,2,12,21) -109.5577 calculate D2E/DX2 analytically ! ! D33 D(3,2,12,21) 164.4276 calculate D2E/DX2 analytically ! ! D34 D(13,2,12,21) 3.8426 calculate D2E/DX2 analytically ! ! D35 D(1,2,13,6) 0.0654 calculate D2E/DX2 analytically ! ! D36 D(1,2,13,11) 108.7307 calculate D2E/DX2 analytically ! ! D37 D(1,2,13,14) -97.4923 calculate D2E/DX2 analytically ! ! D38 D(3,2,13,6) 97.0108 calculate D2E/DX2 analytically ! ! D39 D(3,2,13,11) -154.324 calculate D2E/DX2 analytically ! ! D40 D(3,2,13,14) -0.5469 calculate D2E/DX2 analytically ! ! D41 D(12,2,13,6) -108.5119 calculate D2E/DX2 analytically ! ! D42 D(12,2,13,11) 0.1534 calculate D2E/DX2 analytically ! ! D43 D(12,2,13,14) 153.9304 calculate D2E/DX2 analytically ! ! D44 D(1,3,19,18) 22.4668 calculate D2E/DX2 analytically ! ! D45 D(2,3,19,18) -30.2672 calculate D2E/DX2 analytically ! ! D46 D(6,4,5,1) -0.0985 calculate D2E/DX2 analytically ! ! D47 D(6,4,5,9) 168.2562 calculate D2E/DX2 analytically ! ! D48 D(10,4,5,1) -168.3939 calculate D2E/DX2 analytically ! ! D49 D(10,4,5,9) -0.0392 calculate D2E/DX2 analytically ! ! D50 D(5,4,6,7) -168.4938 calculate D2E/DX2 analytically ! ! D51 D(5,4,6,13) -66.1819 calculate D2E/DX2 analytically ! ! D52 D(5,4,6,14) -72.5551 calculate D2E/DX2 analytically ! ! D53 D(5,4,6,15) 31.6362 calculate D2E/DX2 analytically ! ! D54 D(10,4,6,7) -0.5249 calculate D2E/DX2 analytically ! ! D55 D(10,4,6,13) 101.787 calculate D2E/DX2 analytically ! ! D56 D(10,4,6,14) 95.4139 calculate D2E/DX2 analytically ! ! D57 D(10,4,6,15) -160.3948 calculate D2E/DX2 analytically ! ! D58 D(4,6,13,2) 57.6335 calculate D2E/DX2 analytically ! ! D59 D(4,6,13,11) -57.2516 calculate D2E/DX2 analytically ! ! D60 D(7,6,13,2) 179.7138 calculate D2E/DX2 analytically ! ! D61 D(7,6,13,11) 64.8288 calculate D2E/DX2 analytically ! ! D62 D(15,6,13,2) -64.2086 calculate D2E/DX2 analytically ! ! D63 D(15,6,13,11) -179.0936 calculate D2E/DX2 analytically ! ! D64 D(4,6,15,16) -155.1304 calculate D2E/DX2 analytically ! ! D65 D(4,6,15,17) 90.2957 calculate D2E/DX2 analytically ! ! D66 D(4,6,15,18) -30.1913 calculate D2E/DX2 analytically ! ! D67 D(7,6,15,16) 43.9664 calculate D2E/DX2 analytically ! ! D68 D(7,6,15,17) -70.6075 calculate D2E/DX2 analytically ! ! D69 D(7,6,15,18) 168.9055 calculate D2E/DX2 analytically ! ! D70 D(13,6,15,16) -56.113 calculate D2E/DX2 analytically ! ! D71 D(13,6,15,17) -170.6868 calculate D2E/DX2 analytically ! ! D72 D(13,6,15,18) 68.8261 calculate D2E/DX2 analytically ! ! D73 D(14,6,15,16) -30.5145 calculate D2E/DX2 analytically ! ! D74 D(14,6,15,17) -145.0884 calculate D2E/DX2 analytically ! ! D75 D(14,6,15,18) 94.4246 calculate D2E/DX2 analytically ! ! D76 D(21,11,13,2) -4.0856 calculate D2E/DX2 analytically ! ! D77 D(21,11,13,6) 109.5084 calculate D2E/DX2 analytically ! ! D78 D(21,11,13,14) -164.1185 calculate D2E/DX2 analytically ! ! D79 D(13,11,21,12) 6.2852 calculate D2E/DX2 analytically ! ! D80 D(13,11,21,22) 122.3329 calculate D2E/DX2 analytically ! ! D81 D(13,11,21,23) -110.5044 calculate D2E/DX2 analytically ! ! D82 D(2,12,21,11) -6.1961 calculate D2E/DX2 analytically ! ! D83 D(2,12,21,22) -122.2431 calculate D2E/DX2 analytically ! ! D84 D(2,12,21,23) 110.6126 calculate D2E/DX2 analytically ! ! D85 D(6,15,18,1) 0.1683 calculate D2E/DX2 analytically ! ! D86 D(6,15,18,19) -125.2104 calculate D2E/DX2 analytically ! ! D87 D(6,15,18,20) 119.5947 calculate D2E/DX2 analytically ! ! D88 D(16,15,18,1) 125.5601 calculate D2E/DX2 analytically ! ! D89 D(16,15,18,19) 0.1815 calculate D2E/DX2 analytically ! ! D90 D(16,15,18,20) -115.0134 calculate D2E/DX2 analytically ! ! D91 D(17,15,18,1) -119.2398 calculate D2E/DX2 analytically ! ! D92 D(17,15,18,19) 115.3816 calculate D2E/DX2 analytically ! ! D93 D(17,15,18,20) 0.1866 calculate D2E/DX2 analytically ! ! D94 D(1,18,19,3) -31.7746 calculate D2E/DX2 analytically ! ! D95 D(15,18,19,3) 94.7776 calculate D2E/DX2 analytically ! ! D96 D(20,18,19,3) -147.5965 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758514 0.386997 0.000000 2 6 0 2.420352 1.069550 -1.288624 3 1 0 2.026217 0.325119 -1.950136 4 6 0 1.195543 2.464796 1.130062 5 6 0 1.190296 1.032811 1.125539 6 6 0 0.770237 3.120496 0.007306 7 1 0 0.930108 4.192827 -0.105178 8 1 0 0.912822 -0.685060 -0.121004 9 1 0 1.700092 0.503270 1.925195 10 1 0 1.708530 2.985759 1.933213 11 8 0 3.530013 2.918847 -0.548040 12 8 0 3.526886 0.589074 -0.556800 13 6 0 2.420541 2.446606 -1.282024 14 1 0 2.031957 3.195994 -1.941733 15 6 0 -0.294953 2.531402 -0.884517 16 1 0 -0.211878 2.919625 -1.916663 17 1 0 -1.276580 2.897907 -0.512296 18 6 0 -0.299940 0.989649 -0.890272 19 1 0 -0.216077 0.608587 -1.925058 20 1 0 -1.285146 0.626755 -0.523971 21 6 0 4.197018 1.751123 0.005186 22 1 0 5.235791 1.751106 -0.348046 23 1 0 4.051949 1.746939 1.093265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.210913 0.000000 3 H 2.326785 1.071036 0.000000 4 C 2.405262 3.049084 3.841335 0.000000 5 C 1.367607 2.709718 3.264869 1.432002 0.000000 6 C 2.733534 2.934058 3.636371 1.367994 2.405270 7 H 3.811148 3.657353 4.423176 2.140646 3.401186 8 H 1.089844 2.591262 2.367664 3.400984 2.140547 9 H 2.146268 3.341868 3.893107 2.175865 1.086165 10 H 3.375412 3.815597 4.718085 1.086098 2.175985 11 O 3.793655 2.280288 3.309789 2.910660 3.439807 12 O 2.831032 1.410972 2.064719 3.434967 2.913215 13 C 2.940733 1.377072 2.258887 2.705385 3.051013 14 H 3.644509 2.258133 2.870893 3.266522 3.846545 15 C 2.547673 3.110176 3.375064 2.506899 2.914115 16 H 3.321063 3.278086 3.426609 3.386774 3.844626 17 H 3.272419 4.196770 4.426634 2.999386 3.499509 18 C 1.508674 2.750465 2.641196 2.914494 2.507222 19 H 2.169050 2.751053 2.260280 3.843428 3.385852 20 H 2.123341 3.809393 3.618018 3.502576 3.002262 21 C 3.699213 2.301093 3.251023 3.283828 3.288091 22 H 4.693393 3.045637 3.860246 4.360936 4.365024 23 H 3.727115 2.965529 3.922684 2.945459 2.949590 6 7 8 9 10 6 C 0.000000 7 H 1.090002 0.000000 8 H 3.810387 4.877943 0.000000 9 H 3.375322 4.281135 2.493763 0.000000 10 H 2.146547 2.493590 4.281106 2.482516 0.000000 11 O 2.822310 2.928935 4.474393 3.911587 3.078781 12 O 3.784895 4.464779 2.940521 3.082992 3.905212 13 C 2.200001 2.579854 3.664494 3.818620 3.336974 14 H 2.323013 2.362347 4.430587 4.723773 3.894099 15 C 1.508976 2.206462 3.519560 3.998500 3.487117 16 H 2.169460 2.491316 4.181279 4.924863 4.302777 17 H 2.123439 2.590760 4.217137 4.531691 3.859937 18 C 2.547829 3.519906 2.206177 3.487628 3.998809 19 H 3.319116 4.180010 2.490491 4.302005 4.923547 20 H 3.274996 4.218958 2.591197 3.863329 4.534837 21 C 3.690259 4.080049 4.091070 3.387951 3.381447 22 H 4.684301 4.955794 4.967345 4.384733 4.378365 23 H 3.719624 4.143009 4.152492 2.787481 2.780611 11 12 13 14 15 11 O 0.000000 12 O 2.329792 0.000000 13 C 1.411620 2.280433 0.000000 14 H 2.064791 3.308910 1.071352 0.000000 15 C 3.859235 4.299592 2.745744 2.640814 0.000000 16 H 3.984329 4.610754 2.748844 2.260930 1.105868 17 H 4.806772 5.329726 3.803269 3.616430 1.111965 18 C 4.302031 3.862158 3.110821 3.378057 1.541772 19 H 4.611580 3.985258 3.277737 3.427625 2.187730 20 H 5.332919 4.812292 4.197454 4.428793 2.176731 21 C 1.454144 1.454394 2.301408 3.250482 4.645235 22 H 2.076847 2.077078 3.046583 3.859027 5.611220 23 H 2.083187 2.083040 2.965303 3.923180 4.839686 16 17 18 19 20 16 H 0.000000 17 H 1.762472 0.000000 18 C 2.187702 2.176727 0.000000 19 H 2.311057 2.891634 1.105904 0.000000 20 H 2.889420 2.271198 1.111980 1.762465 0.000000 21 C 4.949471 5.616331 4.648045 4.950418 5.621239 22 H 5.788186 6.614613 5.614102 5.789230 6.619497 23 H 5.349306 5.682937 4.842194 5.349969 5.688132 21 22 23 21 C 0.000000 22 H 1.097188 0.000000 23 H 1.097715 1.865175 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024518 -1.367793 0.313356 2 6 0 0.637320 -0.685240 -0.975268 3 1 0 0.243185 -1.429671 -1.636780 4 6 0 -0.587489 0.710006 1.443418 5 6 0 -0.592736 -0.721979 1.438895 6 6 0 -1.012795 1.365706 0.320662 7 1 0 -0.852924 2.438037 0.208178 8 1 0 -0.870210 -2.439850 0.192352 9 1 0 -0.082940 -1.251520 2.238551 10 1 0 -0.074502 1.230969 2.246569 11 8 0 1.746981 1.164057 -0.234684 12 8 0 1.743854 -1.165716 -0.243444 13 6 0 0.637509 0.691816 -0.968668 14 1 0 0.248925 1.441204 -1.628377 15 6 0 -2.077985 0.776612 -0.571161 16 1 0 -1.994910 1.164835 -1.603307 17 1 0 -3.059612 1.143117 -0.198940 18 6 0 -2.082972 -0.765141 -0.576916 19 1 0 -1.999109 -1.146203 -1.611702 20 1 0 -3.068178 -1.128035 -0.210615 21 6 0 2.413986 -0.003667 0.318542 22 1 0 3.452759 -0.003684 -0.034690 23 1 0 2.268917 -0.007851 1.406621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9501127 1.0784364 0.9891533 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.936058700565 -2.584753905047 0.592157114278 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.204360116076 -1.294915954622 -1.842989333985 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 0.459552776446 -2.701686600494 -3.093065847603 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 10 - 13 -1.110193214906 1.341717087674 2.727664807459 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 -1.120108858464 -1.364342387808 2.719117576160 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 18 - 21 -1.913904962858 2.580810587418 0.605963453405 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 22 - 22 -1.611792368654 4.607222473251 0.393399499074 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -1.644459028018 -4.610648060888 0.363492693295 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -0.156734127472 -2.365029943136 4.230248416679 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -0.140788184028 2.326194393289 4.245400240813 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O11 Shell 11 SP 6 bf 26 - 29 3.301315829972 2.199748719600 -0.443488395588 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 30 - 33 3.295406248739 -2.202884201645 -0.460042396512 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 34 - 37 1.204717515244 1.307342754992 -1.830517141508 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.470400306735 2.723480910249 -3.077186478908 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 39 - 42 -3.926822445414 1.467584447257 -1.079337775603 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 43 - 43 -3.769833379002 2.201219581210 -3.029811044757 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 44 - 44 -5.781828575937 2.160178695335 -0.375942024695 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C18 Shell 18 SP 6 bf 45 - 48 -3.936246779383 -1.445906486425 -1.090213149498 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H19 Shell 19 S 6 bf 49 - 49 -3.777768743371 -2.166009320747 -3.045675295642 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 50 - 50 -5.798016367350 -2.131676589322 -0.398004577296 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 4.561772404933 -0.006929955897 0.601957234003 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 6.524768889166 -0.006962262984 -0.065554507368 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 4.287631723829 -0.014836544656 2.658128554948 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9895909404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.894367893767E-02 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=8.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.49D-04 Max=2.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.92D-05 Max=4.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.08D-06 Max=9.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.85D-06 Max=2.28D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.33D-07 Max=5.41D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.41D-08 Max=7.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.17D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.54D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16772 -1.08722 -1.05803 -0.96549 -0.95411 Alpha occ. eigenvalues -- -0.94930 -0.87058 -0.80295 -0.79127 -0.76386 Alpha occ. eigenvalues -- -0.65930 -0.63365 -0.62291 -0.60028 -0.58292 Alpha occ. eigenvalues -- -0.56834 -0.55540 -0.53066 -0.50660 -0.49868 Alpha occ. eigenvalues -- -0.49232 -0.48466 -0.46345 -0.46266 -0.44434 Alpha occ. eigenvalues -- -0.43084 -0.42320 -0.39027 -0.31191 -0.30057 Alpha virt. eigenvalues -- 0.01786 0.02463 0.06100 0.08295 0.08704 Alpha virt. eigenvalues -- 0.11193 0.14365 0.14854 0.16304 0.17170 Alpha virt. eigenvalues -- 0.17241 0.18303 0.18435 0.18887 0.19170 Alpha virt. eigenvalues -- 0.20469 0.20846 0.20906 0.21239 0.21755 Alpha virt. eigenvalues -- 0.22046 0.22664 0.23054 0.23504 0.24082 Alpha virt. eigenvalues -- 0.24171 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16772 -1.08722 -1.05803 -0.96549 -0.95411 1 1 C 1S 0.07621 0.34531 -0.04889 -0.08712 -0.02650 2 1PX 0.01857 -0.02842 -0.01437 -0.03140 -0.13240 3 1PY 0.02711 0.10741 0.00152 -0.03759 -0.01621 4 1PZ -0.00066 0.01361 0.00353 -0.13461 -0.13306 5 2 C 1S 0.30275 0.08033 -0.15897 0.37245 -0.22305 6 1PX 0.13585 -0.09636 -0.11813 -0.00985 0.00312 7 1PY 0.07367 0.01752 0.11670 0.08689 -0.05647 8 1PZ 0.09954 -0.00654 -0.07815 -0.05670 0.00073 9 3 H 1S 0.07452 0.05962 -0.06808 0.16508 -0.07732 10 4 C 1S 0.07682 0.31565 0.02334 -0.31060 -0.29945 11 1PX 0.00634 -0.04565 0.00269 -0.00038 -0.03132 12 1PY -0.01362 -0.04922 0.01724 0.06841 0.05900 13 1PZ -0.03257 -0.10812 -0.01318 -0.00224 0.00313 14 5 C 1S 0.07653 0.31549 -0.02482 -0.31537 -0.29130 15 1PX 0.00634 -0.04536 -0.00222 -0.00012 -0.03298 16 1PY 0.01399 0.05037 0.01680 -0.06509 -0.06446 17 1PZ -0.03227 -0.10758 0.01371 -0.00059 -0.00089 18 6 C 1S 0.07689 0.34606 0.04752 -0.07756 -0.04308 19 1PX 0.01872 -0.02935 0.01492 -0.03080 -0.13188 20 1PY -0.02726 -0.10716 0.00215 0.03885 0.01752 21 1PZ -0.00092 0.01294 -0.00366 -0.13431 -0.13319 22 7 H 1S 0.02723 0.11133 0.02648 -0.01025 -0.01527 23 8 H 1S 0.02690 0.11094 -0.02673 -0.01476 -0.00740 24 9 H 1S 0.02543 0.09003 -0.01183 -0.13193 -0.12528 25 10 H 1S 0.02558 0.09008 0.01146 -0.12991 -0.12875 26 11 O 1S 0.46701 -0.14399 0.62369 -0.06793 0.07549 27 1PX -0.06435 -0.03399 -0.06010 -0.17365 0.13714 28 1PY -0.21080 0.05233 -0.08861 0.04976 -0.04398 29 1PZ -0.02920 -0.00897 -0.03017 -0.14617 0.08693 30 12 O 1S 0.46809 -0.14696 -0.62263 -0.06630 0.07185 31 1PX -0.06390 -0.03355 0.06010 -0.17286 0.13535 32 1PY 0.21135 -0.05256 -0.08819 -0.04775 0.04212 33 1PZ -0.02793 -0.00909 0.02997 -0.14620 0.08654 34 13 C 1S 0.30254 0.08185 0.15918 0.37387 -0.22576 35 1PX 0.13552 -0.09610 0.11887 -0.01058 0.00475 36 1PY -0.07484 -0.01632 0.11545 -0.08531 0.05448 37 1PZ 0.09843 -0.00601 0.07884 -0.05784 0.00121 38 14 H 1S 0.07459 0.06019 0.06799 0.16669 -0.08000 39 15 C 1S 0.05201 0.35929 0.01652 0.12286 0.37379 40 1PX 0.01937 0.06072 0.00829 -0.00651 -0.05643 41 1PY -0.00797 -0.05544 0.01114 -0.01873 -0.07435 42 1PZ 0.00930 0.05360 0.00323 -0.05330 -0.03891 43 16 H 1S 0.02153 0.13712 0.00957 0.08328 0.17062 44 17 H 1S 0.01682 0.13871 0.00632 0.04616 0.17472 45 18 C 1S 0.05187 0.35892 -0.01865 0.11817 0.38274 46 1PX 0.01930 0.06085 -0.00840 -0.00777 -0.05357 47 1PY 0.00787 0.05487 0.01082 0.02197 0.06968 48 1PZ 0.00933 0.05401 -0.00344 -0.05418 -0.03646 49 19 H 1S 0.02149 0.13698 -0.01038 0.08104 0.17476 50 20 H 1S 0.01676 0.13849 -0.00718 0.04413 0.17894 51 21 C 1S 0.32498 -0.12304 0.00092 -0.35098 0.26087 52 1PX -0.15298 0.02525 0.00008 -0.02600 0.02695 53 1PY 0.00050 0.00035 0.24746 -0.00043 0.00123 54 1PZ -0.11644 0.03688 0.00075 -0.03142 -0.00315 55 22 H 1S 0.09808 -0.04782 0.00033 -0.16128 0.12753 56 23 H 1S 0.10476 -0.03388 0.00031 -0.17328 0.10453 6 7 8 9 10 O O O O O Eigenvalues -- -0.94930 -0.87058 -0.80295 -0.79127 -0.76386 1 1 C 1S -0.45236 -0.02318 -0.09601 0.03063 0.36052 2 1PX 0.01353 0.02559 -0.01174 0.18740 0.01384 3 1PY 0.01339 0.00311 -0.00819 0.00384 -0.14034 4 1PZ -0.02368 -0.02467 -0.13994 0.21455 -0.03473 5 2 C 1S -0.08379 0.23663 0.32796 0.12059 -0.03263 6 1PX 0.04820 -0.12786 0.01308 0.01634 -0.05627 7 1PY 0.05429 0.21662 -0.23006 -0.08397 -0.07786 8 1PZ 0.00005 -0.09815 -0.03855 0.00913 0.02226 9 3 H 1S -0.07865 0.09115 0.25403 0.07142 0.02805 10 4 C 1S 0.23285 -0.03350 0.17461 -0.24522 -0.20728 11 1PX -0.03553 0.01984 -0.01268 -0.02667 -0.08247 12 1PY 0.16447 -0.00092 0.11256 -0.15999 0.22631 13 1PZ -0.09720 -0.00139 -0.01176 0.01336 -0.21168 14 5 C 1S -0.23801 -0.03273 -0.17214 0.24631 -0.20718 15 1PX 0.03586 0.01965 0.01409 0.02552 -0.08402 16 1PY 0.16257 0.00022 0.11481 -0.15892 -0.22446 17 1PZ 0.09834 -0.00159 0.01415 -0.01317 -0.21313 18 6 C 1S 0.45239 -0.02424 0.09232 -0.03300 0.36091 19 1PX -0.01773 0.02586 0.01081 -0.18784 0.01361 20 1PY 0.01364 -0.00346 -0.01117 0.00549 0.14044 21 1PZ 0.02166 -0.02525 0.14085 -0.21383 -0.03371 22 7 H 1S 0.21395 -0.01053 0.02326 -0.01614 0.25147 23 8 H 1S -0.21408 -0.00985 -0.02619 0.01435 0.25151 24 9 H 1S -0.10410 -0.00924 -0.10112 0.15685 -0.14630 25 10 H 1S 0.10192 -0.00958 0.10250 -0.15619 -0.14635 26 11 O 1S -0.09224 -0.36978 0.11172 0.05374 0.03259 27 1PX -0.04675 0.10689 0.28312 0.13374 0.01871 28 1PY 0.02054 -0.16984 -0.06132 -0.02621 0.03284 29 1PZ -0.01863 0.08297 0.22036 0.08313 0.03288 30 12 O 1S 0.09504 -0.36896 -0.11291 -0.05367 0.03160 31 1PX 0.05544 0.10745 -0.28353 -0.13330 0.01467 32 1PY 0.02273 0.16913 -0.05856 -0.02507 -0.03393 33 1PZ 0.02556 0.08463 -0.22119 -0.08393 0.02917 34 13 C 1S 0.06838 0.23672 -0.32710 -0.12012 -0.03639 35 1PX -0.04890 -0.12802 -0.01381 -0.01649 -0.05719 36 1PY 0.05829 -0.21550 -0.23103 -0.08418 0.07508 37 1PZ 0.00202 -0.10008 0.03700 -0.01058 0.02355 38 14 H 1S 0.07253 0.09121 -0.25397 -0.07107 0.02501 39 15 C 1S 0.24891 -0.05185 -0.05733 0.35173 -0.14220 40 1PX 0.06226 0.02755 -0.00300 -0.02805 0.16294 41 1PY 0.14301 0.00701 -0.03150 0.19015 0.15424 42 1PZ 0.05399 -0.01820 0.03788 -0.02654 0.11517 43 16 H 1S 0.11710 -0.00759 -0.05887 0.20780 -0.08875 44 17 H 1S 0.11662 -0.03837 -0.02246 0.20053 -0.09627 45 18 C 1S -0.23843 -0.05119 0.05886 -0.35059 -0.14343 46 1PX -0.06297 0.02750 0.00146 0.02821 0.16197 47 1PY 0.14578 -0.00747 -0.02964 0.19087 -0.15548 48 1PZ -0.05348 -0.01804 -0.03881 0.02733 0.11410 49 19 H 1S -0.11278 -0.00727 0.05958 -0.20712 -0.08910 50 20 H 1S -0.11147 -0.03795 0.02346 -0.19986 -0.09723 51 21 C 1S 0.00874 0.45589 0.00012 0.00005 0.04502 52 1PX 0.00084 0.09996 0.00038 0.00032 0.02797 53 1PY -0.06587 -0.00083 0.26564 0.11732 0.00183 54 1PZ 0.00034 0.08097 0.00112 0.00014 0.01472 55 22 H 1S 0.00419 0.24207 0.00005 0.00016 0.03435 56 23 H 1S 0.00404 0.23997 0.00014 -0.00020 0.01967 11 12 13 14 15 O O O O O Eigenvalues -- -0.65930 -0.63365 -0.62291 -0.60028 -0.58292 1 1 C 1S 0.03073 0.01015 -0.05355 -0.21645 -0.01641 2 1PX -0.06083 0.07927 0.03320 -0.03961 -0.05548 3 1PY 0.13718 -0.18984 0.25134 0.17393 0.00447 4 1PZ 0.05725 -0.03758 -0.06487 0.13966 0.11522 5 2 C 1S -0.06507 -0.02217 0.02509 -0.04088 0.04679 6 1PX 0.12293 -0.00792 -0.16666 0.11727 0.17472 7 1PY 0.26204 0.02274 -0.08633 0.03097 -0.15677 8 1PZ 0.19137 0.19686 0.06490 0.06318 0.04527 9 3 H 1S -0.26077 -0.08444 0.06517 -0.10174 0.02153 10 4 C 1S -0.05308 -0.00853 -0.04438 -0.21918 -0.01651 11 1PX -0.10945 0.15373 -0.03209 -0.05217 -0.07363 12 1PY -0.02524 0.11993 -0.16659 -0.11591 0.05050 13 1PZ -0.16084 0.12372 -0.17991 -0.14210 -0.02697 14 5 C 1S -0.05391 -0.00769 -0.04200 0.21937 -0.01505 15 1PX -0.10946 0.15277 -0.03085 0.05171 -0.07421 16 1PY 0.02744 -0.12238 0.16661 -0.11739 -0.05044 17 1PZ -0.16076 0.12318 -0.17786 0.14206 -0.02685 18 6 C 1S 0.02989 0.01015 -0.05185 0.21681 -0.01580 19 1PX -0.06208 0.08083 0.03219 0.04088 -0.05442 20 1PY -0.13819 0.18931 -0.24972 0.17526 -0.00227 21 1PZ 0.05721 -0.03705 -0.06840 -0.13871 0.11444 22 7 H 1S -0.08882 0.13547 -0.17571 0.24213 -0.02130 23 8 H 1S -0.08762 0.13561 -0.17756 -0.24167 -0.02376 24 9 H 1S -0.14281 0.14328 -0.16390 0.23366 -0.02520 25 10 H 1S -0.14218 0.14262 -0.16595 -0.23311 -0.02624 26 11 O 1S -0.15167 -0.07821 0.09570 -0.02479 -0.07545 27 1PX -0.06083 -0.23914 -0.10981 0.13974 -0.25748 28 1PY -0.27101 -0.07838 0.16643 -0.04061 0.08917 29 1PZ 0.02171 0.20617 0.20799 0.11739 -0.14823 30 12 O 1S -0.15179 -0.07806 0.09581 0.02320 -0.07574 31 1PX -0.05979 -0.23955 -0.11033 -0.13844 -0.25720 32 1PY 0.27129 0.07729 -0.16813 -0.03623 -0.08705 33 1PZ 0.02416 0.20578 0.20711 -0.11914 -0.14940 34 13 C 1S -0.06493 -0.02226 0.02557 0.03973 0.04657 35 1PX 0.12247 -0.00818 -0.16618 -0.11665 0.17529 36 1PY -0.26366 -0.02453 0.08584 0.03079 0.15618 37 1PZ 0.18946 0.19700 0.06598 -0.06124 0.04639 38 14 H 1S -0.26077 -0.08507 0.06446 0.09974 0.02185 39 15 C 1S 0.00672 0.01660 -0.00707 -0.17512 0.00332 40 1PX -0.00352 -0.06715 0.17449 0.17795 -0.25260 41 1PY -0.06047 0.07595 -0.13724 -0.06726 -0.01698 42 1PZ 0.16322 -0.13939 0.01474 0.07538 0.24901 43 16 H 1S -0.12066 0.10559 -0.03493 -0.13561 -0.17815 44 17 H 1S 0.02552 0.03450 -0.13369 -0.18521 0.20770 45 18 C 1S 0.00556 0.01637 -0.00568 0.17524 0.00423 46 1PX -0.00260 -0.06759 0.17412 -0.17800 -0.25317 47 1PY 0.05976 -0.07438 0.13546 -0.06571 0.01655 48 1PZ 0.16381 -0.13980 0.01540 -0.07743 0.24894 49 19 H 1S -0.12137 0.10525 -0.03362 0.13624 -0.17805 50 20 H 1S 0.02433 0.03469 -0.13243 0.18501 0.20826 51 21 C 1S -0.09761 -0.00531 0.02909 -0.00024 0.12708 52 1PX -0.23829 -0.31503 -0.09664 0.00034 0.20150 53 1PY 0.00054 -0.00041 -0.00118 0.16127 -0.00151 54 1PZ -0.13057 0.31961 0.34960 -0.00223 0.28777 55 22 H 1S -0.17307 -0.26389 -0.11450 0.00054 0.14143 56 23 H 1S -0.12590 0.23293 0.24685 -0.00215 0.24763 16 17 18 19 20 O O O O O Eigenvalues -- -0.56834 -0.55540 -0.53066 -0.50660 -0.49868 1 1 C 1S 0.12156 0.01251 -0.01939 0.07359 -0.01812 2 1PX -0.06257 0.08936 0.26823 -0.10131 0.03795 3 1PY -0.05664 0.03898 0.02794 0.41647 0.00022 4 1PZ -0.00137 -0.05709 0.30549 0.10332 0.09148 5 2 C 1S -0.17740 -0.06644 0.01858 0.06157 -0.04853 6 1PX 0.20543 0.18504 -0.06045 -0.00696 0.03367 7 1PY 0.11362 -0.15624 0.06297 -0.02405 -0.34778 8 1PZ 0.21257 0.20368 0.00699 -0.02309 -0.17754 9 3 H 1S -0.30059 -0.08174 -0.01353 0.04129 0.22774 10 4 C 1S 0.09728 0.00389 -0.00211 -0.02619 0.03570 11 1PX 0.07314 0.04755 -0.00776 0.15978 -0.10654 12 1PY 0.04924 -0.05183 0.29909 0.02197 -0.11555 13 1PZ 0.09713 -0.07310 -0.24517 0.24901 -0.13588 14 5 C 1S -0.09713 0.00370 -0.00271 0.02690 0.03481 15 1PX -0.07253 0.04809 -0.01092 -0.16278 -0.10157 16 1PY 0.05274 0.05200 -0.29720 0.02558 0.11670 17 1PZ -0.09636 -0.07283 -0.24749 -0.25057 -0.12908 18 6 C 1S -0.12170 0.01240 -0.01978 -0.07373 -0.01647 19 1PX 0.06182 0.08837 0.26869 0.10446 0.03467 20 1PY -0.05803 -0.03992 -0.03239 0.41597 -0.01123 21 1PZ -0.00118 -0.05684 0.30476 -0.09833 0.09437 22 7 H 1S -0.09133 -0.00736 -0.03095 0.28776 -0.01507 23 8 H 1S 0.09073 -0.00654 -0.03042 -0.28822 -0.00788 24 9 H 1S -0.14052 -0.03872 -0.03566 -0.18686 -0.13138 25 10 H 1S 0.14014 -0.03867 -0.03465 0.18481 -0.13577 26 11 O 1S -0.07749 -0.14280 0.04034 0.03948 -0.11351 27 1PX 0.26610 -0.22283 0.04979 -0.02724 0.01196 28 1PY -0.11683 -0.08637 0.06435 0.10966 -0.27361 29 1PZ 0.17552 -0.24009 0.04753 0.01792 -0.02129 30 12 O 1S 0.07686 -0.14361 0.04133 -0.04301 -0.11153 31 1PX -0.26812 -0.22018 0.04923 0.02843 0.01247 32 1PY -0.11554 0.08986 -0.06653 0.11852 0.26832 33 1PZ -0.17756 -0.23952 0.04570 -0.01707 -0.01900 34 13 C 1S 0.17723 -0.06711 0.01967 -0.06312 -0.04660 35 1PX -0.20374 0.18588 -0.06122 0.00754 0.03473 36 1PY 0.11659 0.15375 -0.06253 -0.01458 0.34977 37 1PZ -0.21112 0.20662 0.00635 0.01805 -0.17547 38 14 H 1S 0.30023 -0.08355 -0.01262 -0.03502 0.22922 39 15 C 1S 0.03304 0.01830 -0.00886 -0.03542 -0.04449 40 1PX -0.02684 0.20165 -0.20894 -0.07285 -0.11304 41 1PY 0.00638 -0.04719 -0.25110 0.01534 0.11294 42 1PZ -0.11405 -0.24407 -0.21643 -0.21298 -0.09298 43 16 H 1S 0.10319 0.16410 0.06855 0.12917 0.07644 44 17 H 1S 0.00828 -0.18710 0.01761 -0.01886 0.05474 45 18 C 1S -0.03301 0.01762 -0.00888 0.03476 -0.04529 46 1PX 0.02855 0.20319 -0.20734 0.07186 -0.11504 47 1PY 0.00525 0.04797 0.25400 0.01308 -0.11182 48 1PZ 0.11430 -0.24378 -0.21413 0.21072 -0.10000 49 19 H 1S -0.10317 0.16424 0.06775 -0.12739 0.08008 50 20 H 1S -0.00950 -0.18793 0.01833 0.01813 0.05404 51 21 C 1S 0.00030 0.09121 -0.01908 0.00076 0.06405 52 1PX 0.00112 0.24629 0.05892 -0.00559 -0.34831 53 1PY 0.32879 -0.00119 0.00106 -0.07735 0.00232 54 1PZ 0.00238 -0.05907 -0.03505 -0.00225 -0.08235 55 22 H 1S 0.00038 0.23297 0.04109 -0.00319 -0.20644 56 23 H 1S 0.00090 -0.01337 -0.04499 -0.00054 0.00120 21 22 23 24 25 O O O O O Eigenvalues -- -0.49232 -0.48466 -0.46345 -0.46266 -0.44434 1 1 C 1S -0.00905 -0.00787 -0.01548 0.01836 0.03667 2 1PX 0.02996 0.03589 -0.10645 -0.18460 -0.00120 3 1PY -0.03927 -0.06197 -0.16987 0.00992 0.07752 4 1PZ 0.02571 -0.02004 0.05538 0.16148 -0.07225 5 2 C 1S 0.02698 0.07167 0.03118 -0.01473 -0.03888 6 1PX -0.02409 0.11762 0.07433 0.25415 0.11557 7 1PY 0.18376 0.03196 -0.02611 0.15938 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0.17459 0.01976 0.04791 -0.00427 -0.05090 16 1PY 0.09128 0.07364 0.03555 0.03900 0.07552 17 1PZ 0.34961 0.00698 0.10933 -0.09905 -0.10041 18 6 C 1S 0.31831 0.01199 0.07400 0.13948 -0.17481 19 1PX 0.02329 0.00862 -0.02338 0.08163 -0.05964 20 1PY -0.17830 -0.02718 -0.16346 -0.02279 -0.26661 21 1PZ 0.21596 -0.02388 0.06924 0.05808 0.04904 22 7 H 1S -0.05198 -0.00408 0.09430 -0.08970 0.38015 23 8 H 1S -0.05051 0.02016 0.09051 0.09176 0.37547 24 9 H 1S -0.19655 -0.00467 -0.01530 -0.06711 0.24025 25 10 H 1S -0.19570 -0.00028 -0.01715 0.06959 0.23650 26 11 O 1S 0.00003 -0.02445 -0.00094 0.01098 -0.00037 27 1PX 0.02435 0.00132 -0.05721 -0.00751 0.02643 28 1PY -0.01872 0.06318 0.04047 -0.02302 -0.01758 29 1PZ 0.02877 -0.02102 -0.04506 0.00771 0.01588 30 12 O 1S -0.00030 0.02402 -0.00505 -0.01105 -0.00034 31 1PX 0.02469 -0.01124 -0.05648 0.00633 0.02629 32 1PY 0.01779 0.05530 -0.05031 -0.02393 0.01737 33 1PZ 0.02856 0.01320 -0.04816 -0.00881 0.01600 34 13 C 1S 0.11851 -0.08956 -0.25861 0.03330 0.09838 35 1PX -0.01895 0.14755 0.06205 -0.05225 -0.02119 36 1PY 0.11532 -0.37808 -0.21774 0.13929 0.09994 37 1PZ -0.07158 0.25269 0.11676 -0.12057 -0.05076 38 14 H 1S -0.19737 0.46776 0.40059 -0.19507 -0.17484 39 15 C 1S -0.06259 -0.08670 -0.13317 -0.06109 -0.16668 40 1PX -0.01258 -0.08232 0.07299 -0.21088 0.10269 41 1PY -0.03053 -0.01971 -0.06768 -0.01121 -0.06665 42 1PZ -0.11759 0.16597 -0.08908 0.31382 0.02341 43 16 H 1S -0.03332 0.19684 -0.00416 0.35223 0.13574 44 17 H 1S 0.08023 -0.06250 0.19653 -0.23816 0.18884 45 18 C 1S -0.06278 0.06175 -0.14790 0.05822 -0.16927 46 1PX -0.01140 0.09374 0.05466 0.21360 0.10556 47 1PY 0.03127 -0.00677 0.07043 -0.00872 0.06635 48 1PZ -0.11795 -0.18000 -0.05185 -0.31378 0.02276 49 19 H 1S -0.03419 -0.19510 0.03731 -0.35123 0.13626 50 20 H 1S 0.08102 0.09621 0.17872 0.24199 0.19330 51 21 C 1S -0.03999 0.00585 0.06589 0.00067 -0.01339 52 1PX 0.01017 -0.00117 -0.01625 -0.00029 0.00378 53 1PY -0.00028 0.05627 -0.00475 -0.02064 -0.00020 54 1PZ -0.00534 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-0.104350 7 H 0.133314 8 H 0.133345 9 H 0.143145 10 H 0.143253 11 O -0.421628 12 O -0.420764 13 C -0.002126 14 H 0.181174 15 C -0.262804 16 H 0.129030 17 H 0.142704 18 C -0.262346 19 H 0.129014 20 H 0.142661 21 C 0.212656 22 H 0.127311 23 H 0.126368 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027256 2 C 0.178562 4 C -0.028769 5 C -0.027263 6 C 0.028964 11 O -0.421628 12 O -0.420764 13 C 0.179048 15 C 0.008930 18 C 0.009329 21 C 0.466334 APT charges: 1 1 C -0.106090 2 C -0.002746 3 H 0.181308 4 C -0.172022 5 C -0.170407 6 C -0.104350 7 H 0.133314 8 H 0.133345 9 H 0.143145 10 H 0.143253 11 O -0.421628 12 O -0.420764 13 C -0.002126 14 H 0.181174 15 C -0.262804 16 H 0.129030 17 H 0.142704 18 C -0.262346 19 H 0.129014 20 H 0.142661 21 C 0.212656 22 H 0.127311 23 H 0.126368 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027256 2 C 0.178562 4 C -0.028769 5 C -0.027263 6 C 0.028964 11 O -0.421628 12 O -0.420764 13 C 0.179048 15 C 0.008930 18 C 0.009329 21 C 0.466334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1298 Y= 0.0048 Z= -0.8281 Tot= 1.4007 N-N= 3.819895909404D+02 E-N=-6.877125818801D+02 KE=-3.753754703837D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167717 -1.025760 2 O -1.087218 -1.118714 3 O -1.058033 -0.868491 4 O -0.965490 -0.962515 5 O -0.954106 -0.976167 6 O -0.949297 -0.987337 7 O -0.870579 -0.802692 8 O -0.802948 -0.748270 9 O -0.791266 -0.808460 10 O -0.763855 -0.794182 11 O -0.659304 -0.634965 12 O -0.633655 -0.604553 13 O -0.622912 -0.606640 14 O -0.600284 -0.640835 15 O -0.582917 -0.548980 16 O -0.568340 -0.541954 17 O -0.555401 -0.510442 18 O -0.530657 -0.500594 19 O -0.506600 -0.531110 20 O -0.498682 -0.475258 21 O -0.492322 -0.499771 22 O -0.484656 -0.336985 23 O -0.463446 -0.418960 24 O -0.462659 -0.471814 25 O -0.444340 -0.398034 26 O -0.430844 -0.451356 27 O -0.423199 -0.446148 28 O -0.390265 -0.391256 29 O -0.311912 -0.374554 30 O -0.300566 -0.291975 31 V 0.017856 -0.303754 32 V 0.024628 -0.279107 33 V 0.060995 -0.189826 34 V 0.082955 -0.150505 35 V 0.087039 -0.259188 36 V 0.111934 -0.134246 37 V 0.143645 -0.214654 38 V 0.148539 -0.228438 39 V 0.163041 -0.120375 40 V 0.171703 -0.198259 41 V 0.172412 -0.222041 42 V 0.183031 -0.200559 43 V 0.184352 -0.270900 44 V 0.188871 -0.271932 45 V 0.191695 -0.245430 46 V 0.204692 -0.223889 47 V 0.208464 -0.236555 48 V 0.209058 -0.254686 49 V 0.212392 -0.251224 50 V 0.217546 -0.270409 51 V 0.220461 -0.265753 52 V 0.226636 -0.262261 53 V 0.230542 -0.257005 54 V 0.235040 -0.242376 55 V 0.240821 -0.243549 56 V 0.241707 -0.214846 Total kinetic energy from orbitals=-3.753754703837D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.366 0.017 81.761 8.188 0.141 64.630 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014104068 -0.005788109 0.010936024 2 6 0.014099181 0.005789931 -0.010905740 3 1 -0.000041053 -0.000004693 0.000004435 4 6 0.000006004 -0.000146906 -0.000027786 5 6 0.000010699 0.000147416 -0.000055711 6 6 -0.014398834 0.005841324 0.011244480 7 1 -0.000000835 0.000007678 0.000009374 8 1 -0.000014464 -0.000009601 0.000020411 9 1 0.000010939 -0.000056479 0.000017746 10 1 0.000010301 0.000054746 0.000018245 11 8 0.000028625 -0.000025161 0.000017734 12 8 0.000031594 0.000027313 0.000018490 13 6 0.014416287 -0.005834438 -0.011245939 14 1 -0.000029839 -0.000004210 -0.000005701 15 6 0.000002588 0.000022515 -0.000000852 16 1 -0.000002817 0.000001271 -0.000004885 17 1 0.000006526 -0.000003186 -0.000006058 18 6 0.000003290 -0.000020237 -0.000001098 19 1 -0.000001186 -0.000002143 -0.000005522 20 1 0.000005744 0.000004253 -0.000009187 21 6 -0.000029874 -0.000002121 -0.000029376 22 1 -0.000009715 0.000000603 0.000011997 23 1 0.000000907 0.000000232 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.014416287 RMS 0.004567625 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012994804 RMS 0.001611328 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02628 0.00083 0.00297 0.00496 0.00507 Eigenvalues --- 0.00751 0.00894 0.00931 0.01159 0.01256 Eigenvalues --- 0.01478 0.01560 0.01792 0.01852 0.02162 Eigenvalues --- 0.02391 0.02530 0.02584 0.02726 0.02844 Eigenvalues --- 0.03456 0.04230 0.04805 0.04937 0.05152 Eigenvalues --- 0.05227 0.05653 0.05694 0.06523 0.06755 Eigenvalues --- 0.07115 0.07524 0.08542 0.08932 0.09903 Eigenvalues --- 0.10211 0.10396 0.10727 0.12565 0.19350 Eigenvalues --- 0.21264 0.22107 0.22831 0.23547 0.23939 Eigenvalues --- 0.24831 0.25119 0.25160 0.26314 0.26593 Eigenvalues --- 0.26864 0.27605 0.28133 0.29642 0.30625 Eigenvalues --- 0.32106 0.32481 0.35444 0.36194 0.42157 Eigenvalues --- 0.53441 0.53807 0.61129 Eigenvectors required to have negative eigenvalues: R15 R1 D43 D37 D39 1 -0.50501 -0.47186 -0.22867 -0.20591 0.20124 R2 D38 D78 R16 D33 1 -0.17978 0.17547 0.17400 -0.15319 -0.14883 RFO step: Lambda0=9.572699404D-03 Lambda=-2.80018944D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.885 Iteration 1 RMS(Cart)= 0.02545852 RMS(Int)= 0.00159444 Iteration 2 RMS(Cart)= 0.00124507 RMS(Int)= 0.00094614 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00094614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17802 0.01179 0.00000 -0.15606 -0.15770 4.02032 R2 4.39699 0.00562 0.00000 0.02307 0.02341 4.42040 R3 2.58440 0.00053 0.00000 0.03191 0.03201 2.61642 R4 2.05951 0.00001 0.00000 -0.00056 -0.00056 2.05895 R5 2.85098 -0.00061 0.00000 0.00373 0.00290 2.85388 R6 2.02396 -0.00079 0.00000 0.00135 0.00221 2.02618 R7 2.66635 0.00022 0.00000 0.00109 0.00136 2.66771 R8 2.60229 -0.00155 0.00000 0.03456 0.03477 2.63706 R9 4.27131 0.00139 0.00000 0.09236 0.09305 4.36436 R10 2.70609 0.00132 0.00000 -0.03926 -0.03883 2.66726 R11 2.58513 0.00079 0.00000 0.03258 0.03288 2.61801 R12 2.05243 0.00004 0.00000 -0.00044 -0.00044 2.05199 R13 2.05256 0.00005 0.00000 -0.00031 -0.00031 2.05225 R14 2.05981 0.00001 0.00000 -0.00048 -0.00048 2.05932 R15 4.15740 0.01299 0.00000 -0.15978 -0.16045 3.99694 R16 4.38986 0.00580 0.00000 0.03827 0.03886 4.42872 R17 2.85155 0.00028 0.00000 0.00426 0.00453 2.85608 R18 2.66758 0.00018 0.00000 0.00258 0.00286 2.67044 R19 2.74793 -0.00048 0.00000 -0.00320 -0.00384 2.74409 R20 2.74841 -0.00048 0.00000 -0.00255 -0.00325 2.74516 R21 2.02456 -0.00144 0.00000 0.00154 0.00224 2.02680 R22 2.08979 0.00000 0.00000 -0.00078 -0.00078 2.08901 R23 2.10131 -0.00001 0.00000 -0.00160 -0.00160 2.09971 R24 2.91353 0.00072 0.00000 0.00181 0.00201 2.91553 R25 2.08986 0.00013 0.00000 -0.00027 -0.00051 2.08934 R26 2.10134 -0.00001 0.00000 -0.00173 -0.00173 2.09961 R27 2.07339 -0.00001 0.00000 0.00006 0.00006 2.07345 R28 2.07438 0.00000 0.00000 0.00039 0.00039 2.07477 A1 1.66753 0.00074 0.00000 0.04452 0.04593 1.71346 A2 1.70373 -0.00039 0.00000 0.00822 0.00754 1.71127 A3 1.63092 -0.00060 0.00000 0.02859 0.02856 1.65948 A4 2.12977 -0.00022 0.00000 0.04957 0.04940 2.17917 A5 1.37316 0.00029 0.00000 0.01110 0.01172 1.38488 A6 1.46891 -0.00016 0.00000 0.02157 0.02174 1.49065 A7 2.10736 0.00037 0.00000 -0.00998 -0.01106 2.09630 A8 2.11592 -0.00044 0.00000 -0.02097 -0.02296 2.09296 A9 2.01170 0.00013 0.00000 0.00372 0.00285 2.01455 A10 1.75386 0.00122 0.00000 0.02591 0.02552 1.77938 A11 1.88181 -0.00008 0.00000 0.00155 0.00164 1.88345 A12 1.95223 -0.00015 0.00000 -0.00674 -0.01063 1.94160 A13 2.34348 0.00091 0.00000 -0.03291 -0.03675 2.30673 A14 1.91551 -0.00009 0.00000 -0.00739 -0.00786 1.90765 A15 0.98468 -0.00122 0.00000 -0.01360 -0.01393 0.97075 A16 1.84527 0.00180 0.00000 -0.05968 -0.06136 1.78391 A17 2.06642 0.00033 0.00000 -0.00919 -0.00998 2.05644 A18 2.07570 -0.00011 0.00000 0.01955 0.01994 2.09564 A19 2.12216 -0.00021 0.00000 -0.01029 -0.00994 2.11222 A20 2.06687 0.00008 0.00000 -0.00894 -0.00991 2.05696 A21 2.12218 -0.00007 0.00000 -0.01029 -0.00976 2.11242 A22 2.07542 0.00001 0.00000 0.01941 0.01982 2.09525 A23 2.10673 0.00038 0.00000 -0.01036 -0.01144 2.09528 A24 1.67193 0.00051 0.00000 0.04532 0.04675 1.71868 A25 2.13568 -0.00075 0.00000 0.04874 0.04791 2.18360 A26 2.11461 -0.00062 0.00000 -0.02285 -0.02530 2.08931 A27 1.70202 -0.00023 0.00000 0.00857 0.00796 1.70998 A28 1.37126 0.00025 0.00000 0.01145 0.01195 1.38321 A29 2.01154 0.00029 0.00000 0.00389 0.00296 2.01450 A30 1.63441 -0.00049 0.00000 0.03198 0.03217 1.66658 A31 1.47085 0.00052 0.00000 0.02662 0.02791 1.49876 A32 1.86469 0.00022 0.00000 0.00533 0.00584 1.87053 A33 1.86469 0.00029 0.00000 0.00528 0.00577 1.87046 A34 1.88495 -0.00073 0.00000 0.00167 0.00078 1.88573 A35 1.91467 0.00007 0.00000 -0.00832 -0.00885 1.90582 A36 2.34126 0.00178 0.00000 -0.03435 -0.03772 2.30354 A37 1.75420 0.00154 0.00000 0.02646 0.02662 1.78082 A38 1.95114 -0.00083 0.00000 -0.01042 -0.01596 1.93518 A39 1.94071 -0.00011 0.00000 0.00020 0.00045 1.94116 A40 1.87198 0.00004 0.00000 0.00550 0.00586 1.87784 A41 1.97673 0.00011 0.00000 -0.01056 -0.01162 1.96511 A42 1.83696 0.00002 0.00000 0.00221 0.00202 1.83898 A43 1.92603 0.00005 0.00000 0.00208 0.00255 1.92858 A44 1.90497 -0.00013 0.00000 0.00168 0.00186 1.90684 A45 1.97684 0.00076 0.00000 -0.01035 -0.01076 1.96608 A46 1.94047 -0.00059 0.00000 -0.00154 -0.00172 1.93875 A47 1.87218 -0.00033 0.00000 0.00573 0.00569 1.87787 A48 1.92603 0.00003 0.00000 0.00220 0.00247 1.92850 A49 1.90496 -0.00020 0.00000 0.00183 0.00207 1.90703 A50 1.83689 0.00030 0.00000 0.00334 0.00346 1.84035 A51 1.69998 0.00146 0.00000 -0.00519 -0.00541 1.69457 A52 1.85799 -0.00043 0.00000 0.00058 -0.00011 1.85787 A53 1.88788 0.00028 0.00000 -0.00090 -0.00080 1.88709 A54 1.89605 -0.00008 0.00000 0.00136 0.00156 1.89761 A55 1.88790 0.00033 0.00000 -0.00112 -0.00098 1.88693 A56 1.89555 -0.00013 0.00000 0.00087 0.00103 1.89658 A57 2.03112 -0.00001 0.00000 -0.00068 -0.00069 2.03043 D1 0.99702 0.00093 0.00000 0.01446 0.01446 1.01149 D2 -1.00777 0.00052 0.00000 0.01070 0.01119 -0.99659 D3 -1.13372 0.00046 0.00000 0.01335 0.01327 -1.12045 D4 -3.13851 0.00005 0.00000 0.00960 0.00999 -3.12852 D5 3.12376 0.00049 0.00000 0.00338 0.00378 3.12754 D6 1.11896 0.00008 0.00000 -0.00037 0.00050 1.11947 D7 -2.43717 0.00031 0.00000 -0.00186 -0.00230 -2.43947 D8 1.76351 -0.00029 0.00000 -0.00277 -0.00389 1.75962 D9 -0.28300 -0.00040 0.00000 0.00177 0.00128 -0.28173 D10 1.15246 0.00010 0.00000 -0.02771 -0.02787 1.12459 D11 -1.78018 -0.00001 0.00000 -0.03106 -0.03107 -1.81125 D12 1.26401 -0.00032 0.00000 -0.03317 -0.03402 1.22998 D13 -1.66864 -0.00043 0.00000 -0.03651 -0.03722 -1.70585 D14 2.93755 0.00019 0.00000 0.00779 0.00722 2.94477 D15 0.00491 0.00008 0.00000 0.00445 0.00402 0.00893 D16 -0.54814 0.00043 0.00000 -0.08561 -0.08504 -0.63318 D17 2.80240 0.00032 0.00000 -0.08895 -0.08824 2.71416 D18 -1.19952 -0.00072 0.00000 0.01074 0.00998 -1.18954 D19 0.98098 -0.00057 0.00000 0.00445 0.00368 0.98466 D20 2.98058 -0.00071 0.00000 0.01089 0.01016 2.99074 D21 -1.64542 0.00020 0.00000 0.00987 0.01067 -1.63475 D22 0.53508 0.00036 0.00000 0.00358 0.00438 0.53946 D23 2.53468 0.00022 0.00000 0.01002 0.01085 2.54553 D24 0.52151 -0.00029 0.00000 0.07784 0.07732 0.59883 D25 2.70200 -0.00014 0.00000 0.07155 0.07103 2.77303 D26 -1.58158 -0.00028 0.00000 0.07799 0.07750 -1.50408 D27 -2.94645 -0.00001 0.00000 -0.01297 -0.01310 -2.95956 D28 -0.76596 0.00014 0.00000 -0.01926 -0.01940 -0.78535 D29 1.23364 0.00000 0.00000 -0.01282 -0.01292 1.22072 D30 2.49686 0.00000 0.00000 0.02368 0.02498 2.52184 D31 -1.09691 0.00192 0.00000 -0.11715 -0.11354 -1.21045 D32 -1.91214 -0.00060 0.00000 0.01005 0.01042 -1.90172 D33 2.86980 0.00158 0.00000 -0.09120 -0.09239 2.77741 D34 0.06707 -0.00014 0.00000 0.02136 0.02144 0.08851 D35 0.00114 -0.00030 0.00000 -0.00005 -0.00032 0.00082 D36 1.89771 0.00117 0.00000 0.02757 0.02678 1.92449 D37 -1.70156 0.00370 0.00000 -0.12468 -0.12329 -1.82485 D38 1.69316 -0.00351 0.00000 0.11106 0.10987 1.80303 D39 -2.69346 -0.00205 0.00000 0.13868 0.13698 -2.55648 D40 -0.00955 0.00048 0.00000 -0.01358 -0.01309 -0.02264 D41 -1.89389 -0.00163 0.00000 -0.02740 -0.02703 -1.92092 D42 0.00268 -0.00017 0.00000 0.00022 0.00007 0.00275 D43 2.68659 0.00236 0.00000 -0.15203 -0.15000 2.53659 D44 0.39212 0.00053 0.00000 -0.00129 -0.00076 0.39136 D45 -0.52826 -0.00161 0.00000 0.07785 0.07752 -0.45075 D46 -0.00172 -0.00010 0.00000 -0.00021 -0.00046 -0.00218 D47 2.93662 -0.00001 0.00000 -0.00047 -0.00086 2.93577 D48 -2.93903 -0.00012 0.00000 0.00068 0.00068 -2.93834 D49 -0.00068 -0.00002 0.00000 0.00041 0.00028 -0.00040 D50 -2.94077 -0.00006 0.00000 -0.00940 -0.00877 -2.94954 D51 -1.15509 0.00008 0.00000 0.02690 0.02720 -1.12789 D52 -1.26633 0.00005 0.00000 0.03122 0.03147 -1.23486 D53 0.55216 -0.00030 0.00000 0.08880 0.08836 0.64051 D54 -0.00916 -0.00003 0.00000 -0.00666 -0.00626 -0.01542 D55 1.77652 0.00011 0.00000 0.02964 0.02971 1.80623 D56 1.66529 0.00008 0.00000 0.03396 0.03397 1.69926 D57 -2.79942 -0.00026 0.00000 0.09154 0.09087 -2.70855 D58 1.00589 -0.00022 0.00000 -0.01040 -0.01053 0.99537 D59 -0.99923 -0.00072 0.00000 -0.01351 -0.01297 -1.01219 D60 3.13660 0.00023 0.00000 -0.00938 -0.00935 3.12725 D61 1.13148 -0.00026 0.00000 -0.01249 -0.01178 1.11969 D62 -1.12065 0.00041 0.00000 0.00144 0.00108 -1.11957 D63 -3.12577 -0.00009 0.00000 -0.00167 -0.00135 -3.12713 D64 -2.70754 0.00023 0.00000 -0.08182 -0.08125 -2.78879 D65 1.57596 0.00024 0.00000 -0.08768 -0.08725 1.48871 D66 -0.52694 0.00030 0.00000 -0.08705 -0.08641 -0.61335 D67 0.76736 -0.00002 0.00000 0.01370 0.01398 0.78134 D68 -1.23233 -0.00001 0.00000 0.00784 0.00798 -1.22435 D69 2.94796 0.00005 0.00000 0.00847 0.00882 2.95678 D70 -0.97936 0.00043 0.00000 -0.01212 -0.01145 -0.99080 D71 -2.97905 0.00045 0.00000 -0.01798 -0.01744 -2.99649 D72 1.20124 0.00051 0.00000 -0.01735 -0.01661 1.18464 D73 -0.53258 -0.00051 0.00000 -0.01211 -0.01316 -0.54574 D74 -2.53227 -0.00050 0.00000 -0.01797 -0.01916 -2.55143 D75 1.64802 -0.00044 0.00000 -0.01734 -0.01832 1.62970 D76 -0.07131 0.00041 0.00000 -0.02175 -0.02160 -0.09291 D77 1.91128 0.00034 0.00000 -0.01038 -0.01141 1.89987 D78 -2.86441 -0.00221 0.00000 0.10116 0.10148 -2.76293 D79 0.10970 -0.00051 0.00000 0.03444 0.03446 0.14416 D80 2.13511 -0.00022 0.00000 0.03299 0.03288 2.16799 D81 -1.92867 -0.00009 0.00000 0.03244 0.03253 -1.89613 D82 -0.10814 0.00041 0.00000 -0.03428 -0.03439 -0.14253 D83 -2.13354 0.00014 0.00000 -0.03298 -0.03293 -2.16647 D84 1.93055 0.00002 0.00000 -0.03196 -0.03210 1.89845 D85 0.00294 0.00004 0.00000 0.00581 0.00581 0.00875 D86 -2.18533 0.00023 0.00000 0.01399 0.01427 -2.17106 D87 2.08732 -0.00003 0.00000 0.00769 0.00752 2.09484 D88 2.19144 0.00002 0.00000 -0.00030 -0.00036 2.19108 D89 0.00317 0.00021 0.00000 0.00787 0.00809 0.01126 D90 -2.00736 -0.00005 0.00000 0.00157 0.00134 -2.00602 D91 -2.08113 0.00000 0.00000 0.00448 0.00458 -2.07655 D92 2.01379 0.00019 0.00000 0.01266 0.01303 2.02682 D93 0.00326 -0.00007 0.00000 0.00635 0.00628 0.00954 D94 -0.55457 -0.00107 0.00000 0.00546 0.00468 -0.54989 D95 1.65418 -0.00050 0.00000 -0.00757 -0.00879 1.64540 D96 -2.57604 -0.00056 0.00000 -0.00243 -0.00314 -2.57918 Item Value Threshold Converged? Maximum Force 0.012995 0.000450 NO RMS Force 0.001611 0.000300 NO Maximum Displacement 0.112011 0.001800 NO RMS Displacement 0.025950 0.001200 NO Predicted change in Energy= 4.227073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796923 0.401388 -0.025604 2 6 0 2.392339 1.060790 -1.268961 3 1 0 2.059398 0.344498 -1.994017 4 6 0 1.183075 2.455092 1.144230 5 6 0 1.177643 1.043656 1.140378 6 6 0 0.809535 3.106386 -0.020070 7 1 0 0.969545 4.179645 -0.120377 8 1 0 0.952220 -0.671542 -0.134330 9 1 0 1.640818 0.495843 1.955712 10 1 0 1.649944 2.995171 1.962432 11 8 0 3.528197 2.917163 -0.558521 12 8 0 3.523392 0.590497 -0.567243 13 6 0 2.392930 2.456246 -1.262564 14 1 0 2.076015 3.177160 -1.990700 15 6 0 -0.293406 2.531779 -0.878901 16 1 0 -0.242427 2.924241 -1.911088 17 1 0 -1.260668 2.897412 -0.472328 18 6 0 -0.295573 0.988969 -0.886962 19 1 0 -0.234028 0.607180 -1.922759 20 1 0 -1.267567 0.621694 -0.493513 21 6 0 4.190687 1.750708 -0.002536 22 1 0 5.230698 1.749847 -0.352213 23 1 0 4.042600 1.746352 1.085341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.127463 0.000000 3 H 2.339173 1.072207 0.000000 4 C 2.394854 3.038073 3.882157 0.000000 5 C 1.384547 2.698277 3.330277 1.411451 0.000000 6 C 2.705033 2.872188 3.617548 1.385392 2.395203 7 H 3.783385 3.615362 4.405298 2.149165 3.386331 8 H 1.089550 2.522362 2.390945 3.385831 2.148861 9 H 2.155619 3.358938 3.974729 2.169490 1.086002 10 H 3.377519 3.838604 4.779874 1.085866 2.169619 11 O 3.751397 2.289327 3.291902 2.934701 3.452737 12 O 2.786175 1.411689 2.058999 3.447164 2.936642 13 C 2.880928 1.395470 2.259589 2.693772 3.040800 14 H 3.633537 2.258316 2.832713 3.338639 3.893914 15 C 2.540767 3.086938 3.400496 2.505781 2.907918 16 H 3.316638 3.290406 3.458374 3.403987 3.855470 17 H 3.265483 4.165605 4.455979 2.963240 3.461589 18 C 1.510211 2.715870 2.680821 2.908893 2.506685 19 H 2.168964 2.744270 2.309521 3.850893 3.400903 20 H 2.128284 3.766834 3.660198 3.471196 2.970978 21 C 3.652237 2.305185 3.238180 3.294990 3.299183 22 H 4.645791 3.061292 3.837664 4.372638 4.376504 23 H 3.684772 2.955689 3.921827 2.946636 2.950388 6 7 8 9 10 6 C 0.000000 7 H 1.089747 0.000000 8 H 3.782348 4.851238 0.000000 9 H 3.377822 4.281490 2.491030 0.000000 10 H 2.156147 2.490786 4.281123 2.499354 0.000000 11 O 2.777924 2.886613 4.437838 3.968168 3.144697 12 O 3.740872 4.427619 2.896737 3.149341 3.961253 13 C 2.115092 2.510123 3.623757 3.842675 3.353068 14 H 2.343579 2.393190 4.418318 4.790932 3.980189 15 C 1.511371 2.210399 3.516709 3.990149 3.473401 16 H 2.171579 2.500312 4.184938 4.939218 4.311642 17 H 2.129308 2.596506 4.212902 4.481243 3.795956 18 C 2.540910 3.516900 2.209240 3.474706 3.991106 19 H 3.309876 4.178477 2.498158 4.309290 4.934223 20 H 3.272950 4.219350 2.594017 3.804372 4.491874 21 C 3.642851 4.036010 4.046275 3.451269 3.444584 22 H 4.636507 4.910712 4.920973 4.448178 4.441870 23 H 3.677545 4.101017 4.109047 2.844271 2.837893 11 12 13 14 15 11 O 0.000000 12 O 2.326688 0.000000 13 C 1.413136 2.289637 0.000000 14 H 2.056105 3.288155 1.072537 0.000000 15 C 3.854325 4.293444 2.714646 2.695695 0.000000 16 H 4.005883 4.629652 2.754036 2.333555 1.105457 17 H 4.789682 5.312072 3.764024 3.676570 1.111118 18 C 4.295000 3.852986 3.085778 3.410403 1.542833 19 H 4.620769 3.994485 3.279605 3.456257 2.190262 20 H 5.317214 4.791629 4.166084 4.466712 2.178518 21 C 1.452112 1.452676 2.305946 3.234100 4.635211 22 H 2.074536 2.074904 3.062787 3.830651 5.603976 23 H 2.082712 2.082454 2.956014 3.921313 4.824530 16 17 18 19 20 16 H 0.000000 17 H 1.762829 0.000000 18 C 2.190191 2.178413 0.000000 19 H 2.317105 2.898775 1.105633 0.000000 20 H 2.891739 2.275827 1.111065 1.763847 0.000000 21 C 4.967118 5.590431 4.635622 4.957118 5.595380 22 H 5.810714 6.593115 5.603978 5.799615 6.596980 23 H 5.359802 5.645877 4.825283 5.351255 5.652921 21 22 23 21 C 0.000000 22 H 1.097222 0.000000 23 H 1.097919 1.864980 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986648 -1.353440 0.284573 2 6 0 0.613623 -0.694014 -0.952517 3 1 0 0.283448 -1.410206 -1.678935 4 6 0 -0.604897 0.700113 1.456115 5 6 0 -0.610409 -0.711321 1.452092 6 6 0 -0.973875 1.351557 0.290444 7 1 0 -0.813405 2.424815 0.190872 8 1 0 -0.831003 -2.426369 0.176336 9 1 0 -0.150437 -1.259253 2.269157 10 1 0 -0.141169 1.240074 2.276178 11 8 0 1.746842 1.162206 -0.237479 12 8 0 1.741914 -1.164459 -0.246468 13 6 0 0.614283 0.701441 -0.945969 14 1 0 0.300242 1.422454 -1.675252 15 6 0 -2.073516 0.777116 -0.572719 16 1 0 -2.018508 1.169683 -1.604659 17 1 0 -3.042323 1.142770 -0.169862 18 6 0 -2.075755 -0.765693 -0.580953 19 1 0 -2.010220 -1.147377 -1.616544 20 1 0 -3.049293 -1.132945 -0.191316 21 6 0 2.407092 -0.004353 0.320946 22 1 0 3.448451 -0.005247 -0.024695 23 1 0 2.254787 -0.008814 1.408241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9583128 1.0859460 0.9982284 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5473569543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\TS pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000019 0.001326 0.000066 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.607830385667E-02 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 0.9998 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 -0.000256987 -0.002789830 -0.005960854 2 6 -0.001750214 -0.007737005 0.002082619 3 1 0.000344706 -0.000119491 -0.001672193 4 6 0.002831638 -0.007948375 0.004951383 5 6 0.002797705 0.008016016 0.005047753 6 6 -0.000572766 0.002672006 -0.006238198 7 1 -0.000226227 0.000300569 0.000087100 8 1 -0.000217135 -0.000321501 0.000133861 9 1 -0.000464859 0.000035184 0.000325199 10 1 -0.000462480 -0.000033300 0.000326187 11 8 0.000884762 0.000120664 0.000147879 12 8 0.000803246 -0.000243226 0.000000854 13 6 -0.001474203 0.007771674 0.002154900 14 1 -0.000251084 0.000101077 -0.001563726 15 6 -0.000622987 -0.000138969 0.000066971 16 1 0.000085137 -0.000050088 0.000056295 17 1 -0.000109669 -0.000060792 -0.000098226 18 6 -0.000958028 0.000235607 -0.000082529 19 1 -0.000167326 0.000078721 -0.000002849 20 1 -0.000193840 0.000084132 -0.000182604 21 6 -0.000019631 0.000026832 0.000416873 22 1 -0.000013400 -0.000007590 -0.000008505 23 1 0.000013642 0.000007683 0.000011813 ------------------------------------------------------------------- Cartesian Forces: Max 0.008016016 RMS 0.002488138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006631236 RMS 0.000964023 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05089 0.00083 0.00300 0.00495 0.00516 Eigenvalues --- 0.00815 0.00895 0.00957 0.01169 0.01333 Eigenvalues --- 0.01477 0.01556 0.01795 0.01856 0.02162 Eigenvalues --- 0.02415 0.02530 0.02590 0.02730 0.02845 Eigenvalues --- 0.03476 0.04250 0.04906 0.04993 0.05175 Eigenvalues --- 0.05214 0.05661 0.05724 0.06523 0.06746 Eigenvalues --- 0.07112 0.07523 0.08541 0.08931 0.09885 Eigenvalues --- 0.10202 0.10395 0.10710 0.12552 0.19325 Eigenvalues --- 0.21216 0.22088 0.22789 0.23540 0.23934 Eigenvalues --- 0.24815 0.25119 0.25159 0.26310 0.26588 Eigenvalues --- 0.26862 0.27602 0.28129 0.29635 0.30619 Eigenvalues --- 0.32094 0.32469 0.35408 0.35947 0.42114 Eigenvalues --- 0.53422 0.53779 0.60793 Eigenvectors required to have negative eigenvalues: R15 R1 D43 D37 D39 1 0.51180 0.47864 0.21741 0.20013 -0.19437 D78 D38 R2 D33 R16 1 -0.17870 -0.17429 0.16564 0.15346 0.14277 RFO step: Lambda0=4.128224208D-04 Lambda=-5.07171696D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00769938 RMS(Int)= 0.00005966 Iteration 2 RMS(Cart)= 0.00005604 RMS(Int)= 0.00003162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02032 -0.00144 0.00000 0.04364 0.04363 4.06396 R2 4.42040 0.00008 0.00000 0.04026 0.04026 4.46066 R3 2.61642 0.00663 0.00000 0.00524 0.00527 2.62168 R4 2.05895 0.00027 0.00000 -0.00068 -0.00068 2.05827 R5 2.85388 0.00103 0.00000 -0.00058 -0.00062 2.85327 R6 2.02618 0.00087 0.00000 0.00147 0.00145 2.02763 R7 2.66771 0.00044 0.00000 -0.00127 -0.00126 2.66644 R8 2.63706 0.00573 0.00000 0.00585 0.00582 2.64287 R9 4.36436 0.00045 0.00000 0.02473 0.02478 4.38914 R10 2.66726 -0.00479 0.00000 -0.00683 -0.00678 2.66048 R11 2.61801 0.00663 0.00000 0.00477 0.00480 2.62281 R12 2.05199 0.00003 0.00000 0.00027 0.00027 2.05226 R13 2.05225 0.00003 0.00000 0.00023 0.00023 2.05248 R14 2.05932 0.00025 0.00000 -0.00066 -0.00066 2.05866 R15 3.99694 -0.00158 0.00000 0.04987 0.04988 4.04683 R16 4.42872 0.00017 0.00000 0.02689 0.02686 4.45558 R17 2.85608 0.00083 0.00000 -0.00180 -0.00181 2.85427 R18 2.67044 0.00054 0.00000 -0.00239 -0.00239 2.66805 R19 2.74409 0.00099 0.00000 0.00163 0.00161 2.74571 R20 2.74516 0.00102 0.00000 0.00123 0.00121 2.74637 R21 2.02680 0.00098 0.00000 0.00156 0.00156 2.02836 R22 2.08901 -0.00007 0.00000 0.00040 0.00040 2.08941 R23 2.09971 0.00004 0.00000 0.00032 0.00032 2.10003 R24 2.91553 0.00065 0.00000 -0.00040 -0.00040 2.91513 R25 2.08934 0.00012 0.00000 0.00010 0.00008 2.08943 R26 2.09961 0.00008 0.00000 0.00040 0.00040 2.10001 R27 2.07345 -0.00001 0.00000 -0.00012 -0.00012 2.07333 R28 2.07477 0.00001 0.00000 -0.00009 -0.00009 2.07467 A1 1.71346 -0.00015 0.00000 -0.01562 -0.01560 1.69787 A2 1.71127 -0.00003 0.00000 0.00302 0.00301 1.71428 A3 1.65948 0.00029 0.00000 -0.00060 -0.00058 1.65890 A4 2.17917 0.00013 0.00000 -0.01954 -0.01947 2.15969 A5 1.38488 0.00000 0.00000 0.00714 0.00711 1.39199 A6 1.49065 0.00004 0.00000 -0.00017 -0.00018 1.49047 A7 2.09630 0.00005 0.00000 0.00092 0.00094 2.09724 A8 2.09296 -0.00023 0.00000 0.00382 0.00370 2.09666 A9 2.01455 0.00013 0.00000 0.00105 0.00104 2.01559 A10 1.77938 0.00040 0.00000 -0.00020 -0.00020 1.77917 A11 1.88345 -0.00031 0.00000 -0.00269 -0.00268 1.88077 A12 1.94160 0.00082 0.00000 0.00687 0.00690 1.94851 A13 2.30673 -0.00061 0.00000 -0.00456 -0.00459 2.30214 A14 1.90765 -0.00046 0.00000 -0.00054 -0.00054 1.90711 A15 0.97075 0.00013 0.00000 -0.00810 -0.00806 0.96270 A16 1.78391 -0.00028 0.00000 0.00005 0.00009 1.78400 A17 2.05644 0.00022 0.00000 0.00451 0.00443 2.06087 A18 2.09564 -0.00020 0.00000 0.00102 0.00100 2.09664 A19 2.11222 0.00006 0.00000 -0.00232 -0.00236 2.10986 A20 2.05696 0.00015 0.00000 0.00457 0.00449 2.06145 A21 2.11242 0.00009 0.00000 -0.00259 -0.00261 2.10981 A22 2.09525 -0.00017 0.00000 0.00101 0.00100 2.09625 A23 2.09528 0.00002 0.00000 0.00118 0.00118 2.09647 A24 1.71868 -0.00014 0.00000 -0.01765 -0.01760 1.70108 A25 2.18360 0.00016 0.00000 -0.01976 -0.01972 2.16387 A26 2.08931 -0.00030 0.00000 0.00557 0.00539 2.09471 A27 1.70998 -0.00008 0.00000 0.00424 0.00422 1.71420 A28 1.38321 -0.00001 0.00000 0.00855 0.00854 1.39175 A29 2.01450 0.00025 0.00000 0.00099 0.00097 2.01547 A30 1.66658 0.00032 0.00000 -0.00393 -0.00390 1.66268 A31 1.49876 0.00005 0.00000 -0.00546 -0.00545 1.49332 A32 1.87053 -0.00010 0.00000 -0.00114 -0.00114 1.86939 A33 1.87046 -0.00011 0.00000 -0.00105 -0.00105 1.86941 A34 1.88573 -0.00036 0.00000 -0.00147 -0.00149 1.88424 A35 1.90582 -0.00054 0.00000 0.00029 0.00028 1.90610 A36 2.30354 -0.00075 0.00000 -0.00444 -0.00455 2.29899 A37 1.78082 0.00053 0.00000 -0.00147 -0.00147 1.77935 A38 1.93518 0.00096 0.00000 0.01229 0.01231 1.94749 A39 1.94116 -0.00022 0.00000 -0.00240 -0.00239 1.93877 A40 1.87784 0.00011 0.00000 0.00066 0.00068 1.87852 A41 1.96511 0.00028 0.00000 0.00429 0.00423 1.96934 A42 1.83898 0.00005 0.00000 -0.00031 -0.00032 1.83865 A43 1.92858 0.00011 0.00000 -0.00163 -0.00159 1.92699 A44 1.90684 -0.00035 0.00000 -0.00084 -0.00084 1.90600 A45 1.96608 0.00006 0.00000 0.00338 0.00335 1.96943 A46 1.93875 -0.00018 0.00000 -0.00039 -0.00041 1.93835 A47 1.87787 0.00021 0.00000 0.00098 0.00099 1.87887 A48 1.92850 0.00019 0.00000 -0.00165 -0.00162 1.92688 A49 1.90703 -0.00030 0.00000 -0.00083 -0.00084 1.90619 A50 1.84035 0.00002 0.00000 -0.00178 -0.00177 1.83858 A51 1.69457 0.00011 0.00000 0.00559 0.00558 1.70015 A52 1.85787 0.00117 0.00000 0.00105 0.00103 1.85890 A53 1.88709 -0.00036 0.00000 -0.00102 -0.00101 1.88608 A54 1.89761 -0.00017 0.00000 0.00007 0.00007 1.89768 A55 1.88693 -0.00039 0.00000 -0.00097 -0.00095 1.88597 A56 1.89658 -0.00015 0.00000 0.00055 0.00055 1.89713 A57 2.03043 0.00001 0.00000 0.00039 0.00039 2.03082 D1 1.01149 -0.00042 0.00000 -0.00528 -0.00522 1.00627 D2 -0.99659 0.00003 0.00000 -0.00356 -0.00350 -1.00008 D3 -1.12045 -0.00043 0.00000 -0.00301 -0.00299 -1.12344 D4 -3.12852 0.00002 0.00000 -0.00128 -0.00127 -3.12979 D5 3.12754 -0.00062 0.00000 -0.00448 -0.00445 3.12309 D6 1.11947 -0.00017 0.00000 -0.00275 -0.00273 1.11674 D7 -2.43947 0.00031 0.00000 0.00063 0.00061 -2.43886 D8 1.75962 0.00022 0.00000 -0.00200 -0.00198 1.75763 D9 -0.28173 0.00009 0.00000 -0.00181 -0.00179 -0.28352 D10 1.12459 0.00039 0.00000 0.01214 0.01215 1.13674 D11 -1.81125 -0.00001 0.00000 -0.00441 -0.00442 -1.81567 D12 1.22998 0.00015 0.00000 0.00880 0.00885 1.23884 D13 -1.70585 -0.00025 0.00000 -0.00775 -0.00772 -1.71358 D14 2.94477 0.00028 0.00000 0.00610 0.00614 2.95091 D15 0.00893 -0.00012 0.00000 -0.01045 -0.01044 -0.00150 D16 -0.63318 0.00020 0.00000 0.02144 0.02149 -0.61169 D17 2.71416 -0.00020 0.00000 0.00490 0.00491 2.71908 D18 -1.18954 -0.00016 0.00000 -0.00083 -0.00084 -1.19038 D19 0.98466 0.00000 0.00000 -0.00076 -0.00077 0.98390 D20 2.99074 0.00004 0.00000 -0.00253 -0.00253 2.98821 D21 -1.63475 -0.00030 0.00000 0.00362 0.00358 -1.63117 D22 0.53946 -0.00015 0.00000 0.00369 0.00366 0.54311 D23 2.54553 -0.00011 0.00000 0.00192 0.00190 2.54742 D24 0.59883 -0.00021 0.00000 -0.01870 -0.01873 0.58010 D25 2.77303 -0.00005 0.00000 -0.01863 -0.01865 2.75438 D26 -1.50408 -0.00001 0.00000 -0.02040 -0.02041 -1.52450 D27 -2.95956 -0.00030 0.00000 -0.00412 -0.00413 -2.96368 D28 -0.78535 -0.00014 0.00000 -0.00405 -0.00405 -0.78940 D29 1.22072 -0.00010 0.00000 -0.00582 -0.00581 1.21491 D30 2.52184 0.00047 0.00000 -0.00780 -0.00779 2.51405 D31 -1.21045 -0.00010 0.00000 -0.00328 -0.00329 -1.21373 D32 -1.90172 0.00036 0.00000 0.00893 0.00892 -1.89280 D33 2.77741 -0.00058 0.00000 0.00695 0.00695 2.78437 D34 0.08851 0.00002 0.00000 0.00560 0.00559 0.09410 D35 0.00082 -0.00004 0.00000 -0.00024 -0.00023 0.00059 D36 1.92449 0.00014 0.00000 -0.00253 -0.00254 1.92195 D37 -1.82485 -0.00017 0.00000 0.01827 0.01824 -1.80661 D38 1.80303 0.00011 0.00000 -0.00475 -0.00474 1.79830 D39 -2.55648 0.00029 0.00000 -0.00704 -0.00704 -2.56353 D40 -0.02264 -0.00002 0.00000 0.01376 0.01374 -0.00890 D41 -1.92092 -0.00013 0.00000 0.00156 0.00157 -1.91935 D42 0.00275 0.00005 0.00000 -0.00073 -0.00074 0.00201 D43 2.53659 -0.00026 0.00000 0.02008 0.02005 2.55664 D44 0.39136 0.00000 0.00000 0.00275 0.00274 0.39410 D45 -0.45075 0.00074 0.00000 0.00430 0.00435 -0.44639 D46 -0.00218 -0.00001 0.00000 0.00090 0.00089 -0.00129 D47 2.93577 0.00042 0.00000 0.01683 0.01688 2.95265 D48 -2.93834 -0.00044 0.00000 -0.01603 -0.01610 -2.95445 D49 -0.00040 -0.00001 0.00000 -0.00010 -0.00011 -0.00051 D50 -2.94954 -0.00026 0.00000 -0.00509 -0.00512 -2.95467 D51 -1.12789 -0.00044 0.00000 -0.01089 -0.01089 -1.13878 D52 -1.23486 -0.00016 0.00000 -0.00573 -0.00580 -1.24066 D53 0.64051 -0.00023 0.00000 -0.02484 -0.02489 0.61562 D54 -0.01542 0.00015 0.00000 0.01243 0.01242 -0.00300 D55 1.80623 -0.00004 0.00000 0.00664 0.00665 1.81288 D56 1.69926 0.00025 0.00000 0.01179 0.01174 1.71100 D57 -2.70855 0.00018 0.00000 -0.00732 -0.00735 -2.71590 D58 0.99537 0.00001 0.00000 0.00388 0.00383 0.99920 D59 -1.01219 0.00051 0.00000 0.00480 0.00477 -1.00743 D60 3.12725 -0.00003 0.00000 0.00166 0.00164 3.12889 D61 1.11969 0.00047 0.00000 0.00258 0.00257 1.12226 D62 -1.11957 0.00028 0.00000 0.00262 0.00257 -1.11699 D63 -3.12713 0.00078 0.00000 0.00354 0.00351 -3.12362 D64 -2.78879 0.00004 0.00000 0.02653 0.02656 -2.76223 D65 1.48871 0.00004 0.00000 0.02780 0.02782 1.51653 D66 -0.61335 0.00023 0.00000 0.02578 0.02581 -0.58754 D67 0.78134 0.00012 0.00000 0.00769 0.00769 0.78902 D68 -1.22435 0.00012 0.00000 0.00896 0.00895 -1.21540 D69 2.95678 0.00031 0.00000 0.00693 0.00694 2.96371 D70 -0.99080 0.00000 0.00000 0.00471 0.00473 -0.98608 D71 -2.99649 0.00000 0.00000 0.00598 0.00599 -2.99051 D72 1.18464 0.00019 0.00000 0.00396 0.00398 1.18861 D73 -0.54574 0.00016 0.00000 0.00104 0.00104 -0.54470 D74 -2.55143 0.00015 0.00000 0.00231 0.00230 -2.54913 D75 1.62970 0.00035 0.00000 0.00028 0.00029 1.62999 D76 -0.09291 -0.00010 0.00000 -0.00443 -0.00441 -0.09732 D77 1.89987 -0.00046 0.00000 -0.00667 -0.00668 1.89319 D78 -2.76293 0.00066 0.00000 -0.01525 -0.01532 -2.77825 D79 0.14416 0.00025 0.00000 0.00784 0.00783 0.15199 D80 2.16799 0.00023 0.00000 0.00676 0.00675 2.17474 D81 -1.89613 -0.00011 0.00000 0.00661 0.00661 -1.88953 D82 -0.14253 -0.00022 0.00000 -0.00828 -0.00827 -0.15080 D83 -2.16647 -0.00021 0.00000 -0.00716 -0.00716 -2.17363 D84 1.89845 0.00013 0.00000 -0.00736 -0.00737 1.89108 D85 0.00875 0.00001 0.00000 -0.00431 -0.00431 0.00444 D86 -2.17106 0.00006 0.00000 -0.00505 -0.00503 -2.17610 D87 2.09484 0.00011 0.00000 -0.00149 -0.00149 2.09335 D88 2.19108 0.00002 0.00000 -0.00552 -0.00552 2.18555 D89 0.01126 0.00007 0.00000 -0.00626 -0.00624 0.00502 D90 -2.00602 0.00012 0.00000 -0.00269 -0.00270 -2.00872 D91 -2.07655 -0.00007 0.00000 -0.00730 -0.00730 -2.08385 D92 2.02682 -0.00002 0.00000 -0.00804 -0.00801 2.01881 D93 0.00954 0.00003 0.00000 -0.00447 -0.00447 0.00506 D94 -0.54989 0.00019 0.00000 -0.00631 -0.00629 -0.55617 D95 1.64540 0.00028 0.00000 -0.00343 -0.00343 1.64196 D96 -2.57918 0.00003 0.00000 -0.00626 -0.00626 -2.58544 Item Value Threshold Converged? Maximum Force 0.006631 0.000450 NO RMS Force 0.000964 0.000300 NO Maximum Displacement 0.032863 0.001800 NO RMS Displacement 0.007692 0.001200 NO Predicted change in Energy=-4.807200D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787468 0.397036 -0.021448 2 6 0 2.403702 1.058386 -1.276550 3 1 0 2.067113 0.345390 -2.004298 4 6 0 1.192959 2.453559 1.142054 5 6 0 1.188158 1.045710 1.137588 6 6 0 0.797927 3.111868 -0.014202 7 1 0 0.952155 4.185887 -0.111587 8 1 0 0.937249 -0.676587 -0.127434 9 1 0 1.652625 0.496736 1.951569 10 1 0 1.660574 2.994491 1.959458 11 8 0 3.535439 2.917649 -0.561630 12 8 0 3.531980 0.588895 -0.571180 13 6 0 2.404275 2.456918 -1.269854 14 1 0 2.073684 3.174884 -1.996034 15 6 0 -0.297762 2.531946 -0.877054 16 1 0 -0.238958 2.921848 -1.910022 17 1 0 -1.268722 2.898015 -0.479330 18 6 0 -0.301286 0.989344 -0.883732 19 1 0 -0.239050 0.608240 -1.919787 20 1 0 -1.275838 0.624115 -0.494130 21 6 0 4.191687 1.750183 0.001813 22 1 0 5.235300 1.750001 -0.336749 23 1 0 4.031613 1.745663 1.087941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150553 0.000000 3 H 2.360477 1.072974 0.000000 4 C 2.397383 3.043361 3.886908 0.000000 5 C 1.387334 2.702919 3.336834 1.407864 0.000000 6 C 2.714862 2.896347 3.636580 1.387930 2.397481 7 H 3.793499 3.639421 4.424353 2.151874 3.387750 8 H 1.089190 2.545798 2.417364 3.387448 2.151638 9 H 2.156672 3.361595 3.980401 2.166970 1.086124 10 H 3.381283 3.843499 4.784806 1.086011 2.167116 11 O 3.767841 2.291025 3.294509 2.933450 3.449815 12 O 2.805595 1.411021 2.063725 3.447196 2.936336 13 C 2.900982 1.398548 2.260893 2.699000 3.044048 14 H 3.642771 2.259675 2.829513 3.338200 3.890646 15 C 2.543152 3.103044 3.412380 2.511013 2.911295 16 H 3.315862 3.295062 3.459045 3.403653 3.852855 17 H 3.269935 4.184077 4.468693 2.980990 3.475877 18 C 1.509883 2.734234 2.698084 2.912130 2.511445 19 H 2.168418 2.756905 2.322632 3.851067 3.402330 20 H 2.128902 3.786791 3.678806 3.481224 2.985217 21 C 3.663367 2.304275 3.242182 3.284396 3.287469 22 H 4.659736 3.062597 3.845915 4.361465 4.364523 23 H 3.684293 2.951823 3.921985 2.926089 2.928760 6 7 8 9 10 6 C 0.000000 7 H 1.089397 0.000000 8 H 3.792707 4.862523 0.000000 9 H 3.381373 4.284519 2.492129 0.000000 10 H 2.157145 2.492089 4.284289 2.497779 0.000000 11 O 2.798458 2.912786 4.456193 3.965094 3.142755 12 O 3.761737 4.450290 2.920785 3.147178 3.961462 13 C 2.141489 2.537631 3.643644 3.845109 3.357162 14 H 2.357791 2.414766 4.429106 4.788876 3.981095 15 C 1.510416 2.209921 3.518787 3.993394 3.477761 16 H 2.169187 2.500183 4.184474 4.936714 4.311192 17 H 2.129112 2.593481 4.215201 4.495518 3.812843 18 C 2.543514 3.519262 2.209362 3.478414 3.994150 19 H 3.312813 4.181879 2.499398 4.310252 4.934704 20 H 3.274103 4.218591 2.593076 3.817534 4.501254 21 C 3.656781 4.054637 4.061685 3.437952 3.433251 22 H 4.652849 4.932502 4.940181 4.432001 4.427188 23 H 3.679397 4.108116 4.113335 2.822278 2.817967 11 12 13 14 15 11 O 0.000000 12 O 2.328776 0.000000 13 C 1.411874 2.291152 0.000000 14 H 2.064076 3.293050 1.073360 0.000000 15 C 3.865447 4.305337 2.731469 2.699859 0.000000 16 H 4.008024 4.631971 2.759105 2.328033 1.105670 17 H 4.804906 5.327966 3.782910 3.680859 1.111286 18 C 4.306108 3.866779 3.102084 3.413837 1.542620 19 H 4.628685 4.004970 3.290470 3.455751 2.188923 20 H 5.330407 4.808565 4.183796 4.470060 2.177862 21 C 1.452965 1.453315 2.304659 3.241466 4.640982 22 H 2.074489 2.074710 3.063514 3.844390 5.614102 23 H 2.083464 2.083369 2.951832 3.922634 4.819017 16 17 18 19 20 16 H 0.000000 17 H 1.762913 0.000000 18 C 2.189002 2.177728 0.000000 19 H 2.313629 2.894514 1.105678 0.000000 20 H 2.891271 2.273959 1.111276 1.762861 0.000000 21 C 4.965736 5.600454 4.642184 4.962662 5.604268 22 H 5.815146 6.606101 5.615298 5.811896 6.609638 23 H 5.348736 5.646043 4.820117 5.345907 5.650650 21 22 23 21 C 0.000000 22 H 1.097157 0.000000 23 H 1.097870 1.865107 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997369 -1.357912 0.291361 2 6 0 0.624087 -0.697747 -0.957614 3 1 0 0.291348 -1.412378 -1.685530 4 6 0 -0.598708 0.701125 1.452775 5 6 0 -0.602450 -0.706733 1.450973 6 6 0 -0.988945 1.356937 0.293475 7 1 0 -0.835067 2.430882 0.194747 8 1 0 -0.846314 -2.431623 0.188107 9 1 0 -0.141298 -1.253809 2.268110 10 1 0 -0.135227 1.243961 2.271271 11 8 0 1.751178 1.163718 -0.241087 12 8 0 1.749481 -1.165052 -0.246211 13 6 0 0.623598 0.700795 -0.953584 14 1 0 0.295794 1.417130 -1.682632 15 6 0 -2.080258 0.774554 -0.573257 16 1 0 -2.017029 1.162533 -1.606689 17 1 0 -3.053293 1.140656 -0.180666 18 6 0 -2.082613 -0.768059 -0.577009 19 1 0 -2.015370 -1.151089 -1.612040 20 1 0 -3.058664 -1.133273 -0.191160 21 6 0 2.405710 -0.002183 0.327569 22 1 0 3.450857 -0.002231 -0.006229 23 1 0 2.240684 -0.004754 1.412962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531848 1.0804257 0.9932655 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0806039874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\TS pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000998 0.000009 -0.000377 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.616122052156E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9998 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 -0.000693569 -0.000153385 0.000924063 2 6 0.000829593 0.000774361 -0.000672061 3 1 -0.000046775 -0.000042552 0.000105049 4 6 -0.000270168 0.001382174 -0.000333160 5 6 -0.000241971 -0.001323432 -0.000239556 6 6 -0.000859152 0.000033731 0.001038268 7 1 0.000108628 -0.000099775 -0.000093076 8 1 0.000099274 0.000052896 -0.000062530 9 1 0.000095353 -0.000008675 -0.000024486 10 1 0.000100166 0.000011867 -0.000023324 11 8 -0.000192838 -0.000036804 -0.000015542 12 8 -0.000141949 0.000033450 0.000047669 13 6 0.000920086 -0.000744238 -0.000832387 14 1 -0.000044096 0.000047466 0.000160006 15 6 0.000212970 -0.000017572 0.000030855 16 1 -0.000011289 -0.000000401 -0.000006205 17 1 0.000025322 0.000010535 0.000017860 18 6 0.000130322 0.000100883 -0.000009684 19 1 -0.000047356 -0.000013733 -0.000047243 20 1 0.000008567 0.000004510 0.000021326 21 6 0.000022273 -0.000012643 0.000016809 22 1 0.000008264 -0.000000041 0.000011345 23 1 -0.000011655 0.000001380 -0.000013995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382174 RMS 0.000403370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001076275 RMS 0.000136643 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06238 0.00094 0.00301 0.00495 0.00528 Eigenvalues --- 0.00802 0.00898 0.01010 0.01176 0.01351 Eigenvalues --- 0.01477 0.01645 0.01797 0.01868 0.02163 Eigenvalues --- 0.02417 0.02542 0.02612 0.02731 0.02855 Eigenvalues --- 0.03491 0.04241 0.04902 0.04998 0.05187 Eigenvalues --- 0.05233 0.05678 0.05780 0.06523 0.06774 Eigenvalues --- 0.07118 0.07525 0.08541 0.08932 0.09889 Eigenvalues --- 0.10218 0.10393 0.10716 0.12556 0.19320 Eigenvalues --- 0.21229 0.22092 0.22804 0.23541 0.23934 Eigenvalues --- 0.24827 0.25119 0.25160 0.26315 0.26591 Eigenvalues --- 0.26863 0.27603 0.28128 0.29637 0.30619 Eigenvalues --- 0.32093 0.32475 0.35417 0.36121 0.42141 Eigenvalues --- 0.53427 0.53790 0.60829 Eigenvectors required to have negative eigenvalues: R15 R1 D43 D37 R2 1 -0.52040 -0.48069 -0.21179 -0.19507 -0.19010 D78 D39 R16 D38 D33 1 0.17921 0.17920 -0.15947 0.15854 -0.14607 RFO step: Lambda0=2.856990845D-05 Lambda=-1.07209546D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00190263 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06396 0.00065 0.00000 -0.01020 -0.01021 4.05375 R2 4.46066 0.00025 0.00000 -0.00153 -0.00153 4.45913 R3 2.62168 -0.00039 0.00000 0.00138 0.00138 2.62306 R4 2.05827 -0.00003 0.00000 -0.00006 -0.00006 2.05821 R5 2.85327 -0.00004 0.00000 0.00019 0.00018 2.85345 R6 2.02763 -0.00009 0.00000 0.00020 0.00021 2.02783 R7 2.66644 -0.00007 0.00000 0.00017 0.00017 2.66661 R8 2.64287 -0.00043 0.00000 0.00135 0.00135 2.64422 R9 4.38914 0.00002 0.00000 0.00719 0.00719 4.39633 R10 2.66048 0.00108 0.00000 0.00019 0.00019 2.66067 R11 2.62281 -0.00049 0.00000 0.00114 0.00114 2.62395 R12 2.05226 0.00003 0.00000 -0.00008 -0.00008 2.05218 R13 2.05248 0.00003 0.00000 -0.00012 -0.00012 2.05236 R14 2.05866 -0.00007 0.00000 -0.00014 -0.00014 2.05852 R15 4.04683 0.00074 0.00000 -0.00762 -0.00762 4.03921 R16 4.45558 0.00023 0.00000 0.00086 0.00086 4.45644 R17 2.85427 -0.00016 0.00000 -0.00023 -0.00023 2.85404 R18 2.66805 -0.00013 0.00000 -0.00006 -0.00006 2.66800 R19 2.74571 -0.00004 0.00000 -0.00011 -0.00011 2.74559 R20 2.74637 -0.00006 0.00000 -0.00019 -0.00019 2.74618 R21 2.02836 -0.00015 0.00000 0.00003 0.00003 2.02838 R22 2.08941 0.00001 0.00000 -0.00005 -0.00005 2.08936 R23 2.10003 -0.00001 0.00000 0.00001 0.00001 2.10004 R24 2.91513 0.00000 0.00000 -0.00005 -0.00005 2.91508 R25 2.08943 0.00004 0.00000 0.00002 0.00002 2.08945 R26 2.10001 0.00000 0.00000 0.00001 0.00001 2.10002 R27 2.07333 0.00000 0.00000 0.00001 0.00001 2.07333 R28 2.07467 -0.00001 0.00000 -0.00002 -0.00002 2.07465 A1 1.69787 0.00007 0.00000 0.00351 0.00352 1.70138 A2 1.71428 -0.00002 0.00000 -0.00198 -0.00198 1.71230 A3 1.65890 -0.00010 0.00000 0.00175 0.00175 1.66065 A4 2.15969 0.00000 0.00000 0.00376 0.00376 2.16346 A5 1.39199 -0.00001 0.00000 -0.00222 -0.00222 1.38977 A6 1.49047 -0.00003 0.00000 0.00190 0.00190 1.49237 A7 2.09724 -0.00002 0.00000 -0.00040 -0.00040 2.09685 A8 2.09666 0.00000 0.00000 -0.00151 -0.00152 2.09514 A9 2.01559 0.00004 0.00000 0.00053 0.00054 2.01612 A10 1.77917 -0.00004 0.00000 -0.00045 -0.00045 1.77872 A11 1.88077 0.00005 0.00000 0.00058 0.00058 1.88135 A12 1.94851 -0.00005 0.00000 -0.00071 -0.00071 1.94780 A13 2.30214 0.00008 0.00000 -0.00130 -0.00131 2.30083 A14 1.90711 0.00004 0.00000 -0.00043 -0.00043 1.90667 A15 0.96270 -0.00004 0.00000 -0.00044 -0.00044 0.96226 A16 1.78400 0.00008 0.00000 -0.00376 -0.00376 1.78024 A17 2.06087 -0.00007 0.00000 -0.00102 -0.00102 2.05985 A18 2.09664 0.00004 0.00000 0.00044 0.00044 2.09708 A19 2.10986 0.00002 0.00000 0.00015 0.00015 2.11001 A20 2.06145 -0.00010 0.00000 -0.00106 -0.00106 2.06039 A21 2.10981 0.00004 0.00000 0.00013 0.00013 2.10994 A22 2.09625 0.00005 0.00000 0.00049 0.00049 2.09673 A23 2.09647 -0.00003 0.00000 -0.00022 -0.00022 2.09625 A24 1.70108 0.00006 0.00000 0.00344 0.00344 1.70452 A25 2.16387 -0.00002 0.00000 0.00343 0.00343 2.16731 A26 2.09471 0.00004 0.00000 -0.00121 -0.00122 2.09348 A27 1.71420 -0.00002 0.00000 -0.00258 -0.00258 1.71162 A28 1.39175 -0.00002 0.00000 -0.00236 -0.00236 1.38939 A29 2.01547 0.00002 0.00000 0.00050 0.00050 2.01596 A30 1.66268 -0.00010 0.00000 0.00129 0.00130 1.66398 A31 1.49332 -0.00001 0.00000 0.00123 0.00123 1.49455 A32 1.86939 0.00001 0.00000 0.00038 0.00038 1.86977 A33 1.86941 0.00000 0.00000 0.00038 0.00038 1.86979 A34 1.88424 0.00002 0.00000 -0.00040 -0.00041 1.88383 A35 1.90610 0.00005 0.00000 -0.00029 -0.00029 1.90580 A36 2.29899 0.00017 0.00000 -0.00066 -0.00066 2.29833 A37 1.77935 -0.00004 0.00000 -0.00072 -0.00072 1.77863 A38 1.94749 -0.00011 0.00000 -0.00090 -0.00090 1.94659 A39 1.93877 0.00000 0.00000 0.00040 0.00040 1.93918 A40 1.87852 -0.00006 0.00000 0.00000 0.00000 1.87852 A41 1.96934 0.00008 0.00000 -0.00067 -0.00067 1.96866 A42 1.83865 0.00002 0.00000 0.00002 0.00002 1.83868 A43 1.92699 -0.00006 0.00000 0.00032 0.00032 1.92732 A44 1.90600 0.00002 0.00000 -0.00005 -0.00005 1.90595 A45 1.96943 0.00005 0.00000 -0.00061 -0.00061 1.96882 A46 1.93835 -0.00001 0.00000 0.00044 0.00044 1.93879 A47 1.87887 -0.00004 0.00000 0.00000 0.00000 1.87887 A48 1.92688 -0.00003 0.00000 0.00031 0.00031 1.92718 A49 1.90619 0.00002 0.00000 -0.00014 -0.00014 1.90604 A50 1.83858 0.00000 0.00000 0.00003 0.00003 1.83861 A51 1.70015 0.00004 0.00000 -0.00170 -0.00170 1.69844 A52 1.85890 -0.00010 0.00000 -0.00012 -0.00013 1.85878 A53 1.88608 0.00004 0.00000 0.00006 0.00006 1.88614 A54 1.89768 0.00000 0.00000 -0.00002 -0.00002 1.89766 A55 1.88597 0.00005 0.00000 0.00010 0.00010 1.88607 A56 1.89713 0.00000 0.00000 0.00002 0.00002 1.89715 A57 2.03082 0.00000 0.00000 -0.00004 -0.00004 2.03078 D1 1.00627 0.00001 0.00000 -0.00054 -0.00054 1.00572 D2 -1.00008 -0.00004 0.00000 -0.00008 -0.00008 -1.00016 D3 -1.12344 0.00001 0.00000 -0.00053 -0.00053 -1.12397 D4 -3.12979 -0.00004 0.00000 -0.00007 -0.00006 -3.12986 D5 3.12309 0.00000 0.00000 -0.00110 -0.00110 3.12199 D6 1.11674 -0.00005 0.00000 -0.00064 -0.00063 1.11611 D7 -2.43886 0.00000 0.00000 -0.00062 -0.00062 -2.43949 D8 1.75763 0.00002 0.00000 0.00070 0.00070 1.75833 D9 -0.28352 -0.00003 0.00000 0.00021 0.00021 -0.28331 D10 1.13674 -0.00004 0.00000 -0.00191 -0.00191 1.13483 D11 -1.81567 0.00000 0.00000 0.00070 0.00070 -1.81497 D12 1.23884 -0.00001 0.00000 -0.00135 -0.00135 1.23749 D13 -1.71358 0.00003 0.00000 0.00126 0.00126 -1.71232 D14 2.95091 -0.00003 0.00000 -0.00216 -0.00216 2.94875 D15 -0.00150 0.00002 0.00000 0.00045 0.00045 -0.00106 D16 -0.61169 0.00003 0.00000 -0.00577 -0.00577 -0.61746 D17 2.71908 0.00008 0.00000 -0.00316 -0.00316 2.71592 D18 -1.19038 0.00001 0.00000 0.00058 0.00058 -1.18980 D19 0.98390 0.00000 0.00000 0.00087 0.00087 0.98477 D20 2.98821 -0.00002 0.00000 0.00114 0.00114 2.98935 D21 -1.63117 0.00004 0.00000 0.00019 0.00019 -1.63098 D22 0.54311 0.00003 0.00000 0.00047 0.00047 0.54359 D23 2.54742 0.00001 0.00000 0.00074 0.00074 2.54817 D24 0.58010 0.00003 0.00000 0.00546 0.00546 0.58556 D25 2.75438 0.00002 0.00000 0.00575 0.00575 2.76013 D26 -1.52450 -0.00001 0.00000 0.00602 0.00602 -1.51848 D27 -2.96368 0.00008 0.00000 0.00183 0.00182 -2.96186 D28 -0.78940 0.00007 0.00000 0.00211 0.00211 -0.78729 D29 1.21491 0.00004 0.00000 0.00238 0.00238 1.21729 D30 2.51405 -0.00006 0.00000 0.00034 0.00034 2.51439 D31 -1.21373 0.00010 0.00000 -0.00500 -0.00499 -1.21873 D32 -1.89280 -0.00006 0.00000 0.00007 0.00007 -1.89273 D33 2.78437 0.00014 0.00000 -0.00405 -0.00405 2.78032 D34 0.09410 0.00000 0.00000 0.00034 0.00034 0.09445 D35 0.00059 0.00000 0.00000 0.00070 0.00070 0.00130 D36 1.92195 -0.00002 0.00000 -0.00047 -0.00047 1.92148 D37 -1.80661 0.00017 0.00000 -0.00454 -0.00454 -1.81115 D38 1.79830 -0.00013 0.00000 0.00645 0.00645 1.80474 D39 -2.56353 -0.00015 0.00000 0.00527 0.00527 -2.55826 D40 -0.00890 0.00004 0.00000 0.00120 0.00120 -0.00770 D41 -1.91935 0.00000 0.00000 0.00114 0.00115 -1.91820 D42 0.00201 -0.00002 0.00000 -0.00003 -0.00003 0.00198 D43 2.55664 0.00017 0.00000 -0.00410 -0.00410 2.55254 D44 0.39410 0.00003 0.00000 -0.00030 -0.00030 0.39380 D45 -0.44639 -0.00017 0.00000 0.00251 0.00251 -0.44388 D46 -0.00129 0.00000 0.00000 0.00036 0.00036 -0.00093 D47 2.95265 -0.00005 0.00000 -0.00226 -0.00226 2.95038 D48 -2.95445 0.00005 0.00000 0.00287 0.00287 -2.95157 D49 -0.00051 0.00000 0.00000 0.00025 0.00025 -0.00026 D50 -2.95467 0.00006 0.00000 0.00297 0.00296 -2.95170 D51 -1.13878 0.00006 0.00000 0.00200 0.00200 -1.13678 D52 -1.24066 -0.00001 0.00000 0.00187 0.00187 -1.23879 D53 0.61562 -0.00001 0.00000 0.00534 0.00534 0.62096 D54 -0.00300 0.00001 0.00000 0.00047 0.00047 -0.00254 D55 1.81288 0.00001 0.00000 -0.00050 -0.00050 1.81238 D56 1.71100 -0.00007 0.00000 -0.00063 -0.00063 1.71037 D57 -2.71590 -0.00007 0.00000 0.00284 0.00284 -2.71306 D58 0.99920 0.00006 0.00000 -0.00108 -0.00108 0.99812 D59 -1.00743 0.00001 0.00000 -0.00026 -0.00027 -1.00769 D60 3.12889 0.00004 0.00000 -0.00107 -0.00107 3.12782 D61 1.12226 -0.00001 0.00000 -0.00026 -0.00026 1.12200 D62 -1.11699 0.00003 0.00000 -0.00075 -0.00075 -1.11774 D63 -3.12362 -0.00002 0.00000 0.00006 0.00006 -3.12355 D64 -2.76223 0.00000 0.00000 -0.00557 -0.00557 -2.76779 D65 1.51653 0.00001 0.00000 -0.00581 -0.00581 1.51072 D66 -0.58754 -0.00003 0.00000 -0.00534 -0.00533 -0.59287 D67 0.78902 -0.00006 0.00000 -0.00315 -0.00315 0.78587 D68 -1.21540 -0.00005 0.00000 -0.00339 -0.00339 -1.21880 D69 2.96371 -0.00008 0.00000 -0.00292 -0.00292 2.96079 D70 -0.98608 0.00001 0.00000 -0.00100 -0.00100 -0.98707 D71 -2.99051 0.00003 0.00000 -0.00124 -0.00124 -2.99174 D72 1.18861 -0.00001 0.00000 -0.00077 -0.00076 1.18785 D73 -0.54470 -0.00002 0.00000 -0.00103 -0.00103 -0.54573 D74 -2.54913 -0.00001 0.00000 -0.00127 -0.00127 -2.55039 D75 1.62999 -0.00005 0.00000 -0.00080 -0.00080 1.62919 D76 -0.09732 0.00003 0.00000 -0.00029 -0.00029 -0.09761 D77 1.89319 0.00005 0.00000 -0.00121 -0.00121 1.89198 D78 -2.77825 -0.00021 0.00000 0.00286 0.00286 -2.77539 D79 0.15199 -0.00004 0.00000 0.00050 0.00050 0.15249 D80 2.17474 -0.00002 0.00000 0.00058 0.00058 2.17533 D81 -1.88953 0.00001 0.00000 0.00056 0.00056 -1.88897 D82 -0.15080 0.00004 0.00000 -0.00052 -0.00052 -0.15132 D83 -2.17363 0.00001 0.00000 -0.00057 -0.00057 -2.17420 D84 1.89108 -0.00002 0.00000 -0.00060 -0.00060 1.89048 D85 0.00444 -0.00001 0.00000 -0.00004 -0.00004 0.00440 D86 -2.17610 -0.00002 0.00000 -0.00041 -0.00041 -2.17650 D87 2.09335 -0.00001 0.00000 -0.00053 -0.00053 2.09282 D88 2.18555 0.00000 0.00000 0.00024 0.00024 2.18579 D89 0.00502 -0.00001 0.00000 -0.00013 -0.00013 0.00489 D90 -2.00872 0.00000 0.00000 -0.00025 -0.00025 -2.00897 D91 -2.08385 -0.00001 0.00000 0.00042 0.00042 -2.08343 D92 2.01881 -0.00001 0.00000 0.00005 0.00005 2.01886 D93 0.00506 0.00000 0.00000 -0.00007 -0.00007 0.00500 D94 -0.55617 -0.00007 0.00000 0.00079 0.00078 -0.55539 D95 1.64196 -0.00003 0.00000 0.00055 0.00054 1.64251 D96 -2.58544 -0.00002 0.00000 0.00055 0.00054 -2.58490 Item Value Threshold Converged? Maximum Force 0.001076 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.009611 0.001800 NO RMS Displacement 0.001904 0.001200 NO Predicted change in Energy= 8.931016D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790241 0.397876 -0.023516 2 6 0 2.401869 1.057730 -1.276083 3 1 0 2.068723 0.345302 -2.006129 4 6 0 1.192275 2.453396 1.142847 5 6 0 1.187423 1.045446 1.138214 6 6 0 0.800418 3.110882 -0.015679 7 1 0 0.957241 4.184325 -0.114410 8 1 0 0.941972 -0.675334 -0.130600 9 1 0 1.651064 0.495938 1.952220 10 1 0 1.659326 2.994611 1.960326 11 8 0 3.533819 2.917597 -0.562061 12 8 0 3.530202 0.589074 -0.570068 13 6 0 2.402640 2.456978 -1.270274 14 1 0 2.075069 3.174014 -1.998759 15 6 0 -0.297312 2.532112 -0.876490 16 1 0 -0.241039 2.922603 -1.909347 17 1 0 -1.267272 2.897987 -0.476136 18 6 0 -0.300779 0.989536 -0.883548 19 1 0 -0.241177 0.608373 -1.919749 20 1 0 -1.274320 0.624311 -0.491411 21 6 0 4.189630 1.750550 0.002608 22 1 0 5.233504 1.750086 -0.335160 23 1 0 4.028774 1.746783 1.088611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.145151 0.000000 3 H 2.359668 1.073083 0.000000 4 C 2.397331 3.043390 3.889508 0.000000 5 C 1.388063 2.702565 3.339728 1.407965 0.000000 6 C 2.713037 2.892870 3.635783 1.388533 2.397346 7 H 3.791220 3.634836 4.421775 2.152221 3.387420 8 H 1.089160 2.539082 2.414306 3.387221 2.152027 9 H 2.157351 3.361734 3.983172 2.167305 1.086061 10 H 3.381416 3.844116 4.787402 1.085967 2.167442 11 O 3.763807 2.291341 3.293712 2.933433 3.449849 12 O 2.800475 1.411110 2.063400 3.446110 2.935151 13 C 2.897264 1.399260 2.261008 2.699658 3.044666 14 H 3.641334 2.260026 2.828729 3.341902 3.893496 15 C 2.542696 3.101460 3.414139 2.510535 2.910953 16 H 3.315742 3.296019 3.462203 3.404473 3.853810 17 H 3.269370 4.181992 4.470564 2.977942 3.473264 18 C 1.509981 2.731856 2.699956 2.911764 2.511055 19 H 2.168832 2.757158 2.326436 3.852063 3.403391 20 H 2.128993 3.783904 3.680781 3.478569 2.982149 21 C 3.658723 2.304591 3.241604 3.283028 3.286337 22 H 4.654909 3.063144 3.844658 4.360124 4.363269 23 H 3.680281 2.951845 3.922163 2.923691 2.927047 6 7 8 9 10 6 C 0.000000 7 H 1.089322 0.000000 8 H 3.790604 4.859710 0.000000 9 H 3.381443 4.284455 2.492554 0.000000 10 H 2.157740 2.492564 4.284281 2.498700 0.000000 11 O 2.794168 2.905813 4.451178 3.966209 3.143580 12 O 3.757470 4.444501 2.913896 3.146708 3.961020 13 C 2.137455 2.531587 3.639201 3.846429 3.358325 14 H 2.358246 2.412683 4.426218 4.791879 3.984895 15 C 1.510292 2.210085 3.518507 3.992966 3.477048 16 H 2.169346 2.499923 4.184329 4.937657 4.311722 17 H 2.129011 2.594989 4.215303 4.492598 3.809286 18 C 2.542821 3.518645 2.209786 3.477774 3.993740 19 H 3.312546 4.181255 2.499760 4.311075 4.935690 20 H 3.273209 4.218495 2.594458 3.813881 4.498402 21 C 3.652067 4.047875 4.055852 3.437929 3.432606 22 H 4.648234 4.925513 4.933736 4.431577 4.426381 23 H 3.674575 4.101608 4.108706 2.822044 2.816247 11 12 13 14 15 11 O 0.000000 12 O 2.328540 0.000000 13 C 1.411843 2.291451 0.000000 14 H 2.063444 3.292489 1.073375 0.000000 15 C 3.863293 4.303389 2.729552 2.701799 0.000000 16 H 4.008087 4.632633 2.759396 2.331429 1.105641 17 H 4.801901 5.325004 3.780662 3.683181 1.111293 18 C 4.304058 3.864590 3.100228 3.414717 1.542596 19 H 4.628869 4.005660 3.290734 3.457420 2.189136 20 H 5.327510 4.805295 4.181547 4.471185 2.177737 21 C 1.452906 1.453214 2.304908 3.240846 4.638566 22 H 2.074486 2.074697 3.063972 3.843285 5.611998 23 H 2.083388 2.083285 2.951784 3.922474 4.815951 16 17 18 19 20 16 H 0.000000 17 H 1.762910 0.000000 18 C 2.189196 2.177678 0.000000 19 H 2.314254 2.894689 1.105690 0.000000 20 H 2.891428 2.273739 1.111280 1.762892 0.000000 21 C 4.965895 5.596748 4.639847 4.963071 5.600644 22 H 5.815796 6.602851 5.613150 5.812621 6.606327 23 H 5.348047 5.641082 4.817454 5.345904 5.646168 21 22 23 21 C 0.000000 22 H 1.097161 0.000000 23 H 1.097857 1.865077 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994246 -1.357171 0.288768 2 6 0 0.622372 -0.697911 -0.957665 3 1 0 0.292916 -1.411582 -1.688171 4 6 0 -0.598749 0.700242 1.454025 5 6 0 -0.602593 -0.707715 1.451322 6 6 0 -0.986005 1.355850 0.292890 7 1 0 -0.829506 2.429266 0.193357 8 1 0 -0.841296 -2.430421 0.183834 9 1 0 -0.142126 -1.255769 2.268105 10 1 0 -0.135651 1.242918 2.272785 11 8 0 1.749890 1.163742 -0.241288 12 8 0 1.747940 -1.164792 -0.246083 13 6 0 0.622137 0.701344 -0.953793 14 1 0 0.297247 1.417141 -1.684693 15 6 0 -2.079561 0.775114 -0.571902 16 1 0 -2.019053 1.164216 -1.605043 17 1 0 -3.051516 1.140856 -0.176292 18 6 0 -2.081915 -0.767473 -0.576838 19 1 0 -2.017523 -1.150026 -1.612239 20 1 0 -3.056903 -1.132844 -0.188448 21 6 0 2.404047 -0.002059 0.327855 22 1 0 3.449386 -0.002251 -0.005353 23 1 0 2.238454 -0.004439 1.413150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534238 1.0816236 0.9944807 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1561598493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\TS pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000233 -0.000081 0.000015 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615331081377E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9998 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 0.000040144 -0.000082524 -0.000246435 2 6 -0.000129027 -0.000258999 0.000132182 3 1 0.000034100 0.000001161 -0.000063185 4 6 0.000098513 -0.000190925 0.000103336 5 6 0.000111046 0.000213710 0.000158280 6 6 -0.000030196 0.000069124 -0.000181948 7 1 -0.000015803 -0.000000760 0.000008423 8 1 -0.000019393 -0.000013682 0.000014197 9 1 -0.000021799 -0.000004497 0.000012296 10 1 -0.000021948 0.000005406 0.000013043 11 8 0.000023519 -0.000015727 -0.000020992 12 8 0.000045819 0.000006487 0.000003786 13 6 -0.000052671 0.000256793 0.000067168 14 1 -0.000004442 0.000003037 -0.000023675 15 6 -0.000005203 -0.000003479 0.000026005 16 1 0.000011788 -0.000009305 -0.000000066 17 1 -0.000001628 0.000004985 -0.000012075 18 6 -0.000040927 0.000023188 0.000014573 19 1 -0.000015535 -0.000000578 -0.000010117 20 1 -0.000005760 0.000001959 -0.000006247 21 6 0.000001695 -0.000005690 0.000011154 22 1 0.000000918 -0.000000428 0.000003236 23 1 -0.000003210 0.000000741 -0.000002939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258999 RMS 0.000079671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208295 RMS 0.000028619 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06883 0.00089 0.00297 0.00481 0.00507 Eigenvalues --- 0.00818 0.00896 0.01078 0.01177 0.01291 Eigenvalues --- 0.01476 0.01678 0.01795 0.01864 0.02163 Eigenvalues --- 0.02426 0.02547 0.02657 0.02730 0.02873 Eigenvalues --- 0.03510 0.04219 0.04894 0.05005 0.05190 Eigenvalues --- 0.05246 0.05681 0.05816 0.06523 0.06782 Eigenvalues --- 0.07122 0.07526 0.08541 0.08931 0.09886 Eigenvalues --- 0.10225 0.10393 0.10714 0.12555 0.19300 Eigenvalues --- 0.21227 0.22090 0.22804 0.23538 0.23934 Eigenvalues --- 0.24833 0.25119 0.25160 0.26320 0.26591 Eigenvalues --- 0.26862 0.27603 0.28127 0.29635 0.30618 Eigenvalues --- 0.32090 0.32477 0.35399 0.36217 0.42169 Eigenvalues --- 0.53415 0.53789 0.60700 Eigenvectors required to have negative eigenvalues: R15 R1 D43 D37 R2 1 -0.50991 -0.48671 -0.20637 -0.19079 -0.18476 D39 D78 D38 D33 R16 1 0.18348 0.17446 0.16595 -0.15055 -0.15037 RFO step: Lambda0=4.470639766D-07 Lambda=-8.99487795D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093094 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05375 -0.00008 0.00000 -0.00106 -0.00106 4.05268 R2 4.45913 -0.00001 0.00000 0.00089 0.00089 4.46002 R3 2.62306 0.00021 0.00000 0.00027 0.00027 2.62332 R4 2.05821 0.00001 0.00000 0.00000 0.00000 2.05821 R5 2.85345 0.00004 0.00000 0.00002 0.00002 2.85347 R6 2.02783 0.00003 0.00000 0.00009 0.00009 2.02792 R7 2.66661 0.00003 0.00000 0.00020 0.00020 2.66681 R8 2.64422 0.00018 0.00000 0.00018 0.00018 2.64440 R9 4.39633 0.00002 0.00000 0.00499 0.00499 4.40132 R10 2.66067 -0.00011 0.00000 0.00004 0.00004 2.66071 R11 2.62395 0.00016 0.00000 -0.00002 -0.00002 2.62392 R12 2.05218 0.00000 0.00000 0.00003 0.00003 2.05221 R13 2.05236 0.00000 0.00000 -0.00004 -0.00004 2.05232 R14 2.05852 0.00000 0.00000 -0.00008 -0.00008 2.05844 R15 4.03921 -0.00005 0.00000 0.00367 0.00367 4.04287 R16 4.45644 -0.00001 0.00000 0.00080 0.00080 4.45724 R17 2.85404 0.00000 0.00000 -0.00019 -0.00019 2.85385 R18 2.66800 0.00000 0.00000 -0.00029 -0.00029 2.66771 R19 2.74559 0.00003 0.00000 0.00010 0.00010 2.74569 R20 2.74618 0.00002 0.00000 -0.00009 -0.00009 2.74609 R21 2.02838 0.00002 0.00000 -0.00007 -0.00007 2.02832 R22 2.08936 0.00000 0.00000 0.00006 0.00006 2.08942 R23 2.10004 0.00000 0.00000 -0.00002 -0.00002 2.10002 R24 2.91508 0.00002 0.00000 -0.00006 -0.00006 2.91503 R25 2.08945 0.00001 0.00000 0.00002 0.00002 2.08947 R26 2.10002 0.00000 0.00000 0.00004 0.00004 2.10006 R27 2.07333 0.00000 0.00000 -0.00001 -0.00001 2.07332 R28 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 1.70138 -0.00001 0.00000 -0.00010 -0.00010 1.70128 A2 1.71230 0.00000 0.00000 -0.00012 -0.00012 1.71218 A3 1.66065 0.00001 0.00000 0.00088 0.00088 1.66153 A4 2.16346 0.00000 0.00000 -0.00013 -0.00013 2.16333 A5 1.38977 0.00000 0.00000 0.00006 0.00006 1.38983 A6 1.49237 0.00000 0.00000 0.00074 0.00074 1.49311 A7 2.09685 0.00000 0.00000 -0.00002 -0.00002 2.09682 A8 2.09514 -0.00001 0.00000 -0.00030 -0.00030 2.09484 A9 2.01612 0.00001 0.00000 0.00006 0.00006 2.01618 A10 1.77872 0.00002 0.00000 0.00000 0.00000 1.77873 A11 1.88135 -0.00001 0.00000 0.00045 0.00045 1.88180 A12 1.94780 0.00003 0.00000 -0.00014 -0.00014 1.94765 A13 2.30083 -0.00003 0.00000 -0.00047 -0.00047 2.30036 A14 1.90667 -0.00002 0.00000 -0.00021 -0.00021 1.90646 A15 0.96226 0.00001 0.00000 -0.00063 -0.00063 0.96163 A16 1.78024 -0.00001 0.00000 -0.00044 -0.00044 1.77980 A17 2.05985 0.00001 0.00000 0.00021 0.00021 2.06006 A18 2.09708 0.00000 0.00000 -0.00002 -0.00002 2.09706 A19 2.11001 0.00000 0.00000 -0.00007 -0.00007 2.10994 A20 2.06039 0.00000 0.00000 -0.00003 -0.00003 2.06036 A21 2.10994 0.00000 0.00000 -0.00001 -0.00001 2.10993 A22 2.09673 0.00001 0.00000 0.00011 0.00011 2.09684 A23 2.09625 0.00000 0.00000 0.00006 0.00006 2.09631 A24 1.70452 -0.00001 0.00000 -0.00106 -0.00106 1.70346 A25 2.16731 0.00000 0.00000 -0.00123 -0.00123 2.16608 A26 2.09348 0.00000 0.00000 0.00056 0.00055 2.09404 A27 1.71162 0.00000 0.00000 0.00039 0.00039 1.71201 A28 1.38939 0.00000 0.00000 0.00035 0.00035 1.38974 A29 2.01596 0.00001 0.00000 -0.00003 -0.00003 2.01594 A30 1.66398 0.00001 0.00000 -0.00074 -0.00074 1.66324 A31 1.49455 0.00000 0.00000 -0.00052 -0.00052 1.49403 A32 1.86977 0.00001 0.00000 -0.00001 -0.00001 1.86976 A33 1.86979 0.00000 0.00000 0.00001 0.00001 1.86980 A34 1.88383 -0.00001 0.00000 -0.00056 -0.00056 1.88328 A35 1.90580 -0.00002 0.00000 0.00013 0.00013 1.90593 A36 2.29833 -0.00001 0.00000 0.00040 0.00040 2.29873 A37 1.77863 0.00002 0.00000 0.00038 0.00038 1.77900 A38 1.94659 0.00002 0.00000 0.00041 0.00041 1.94700 A39 1.93918 -0.00001 0.00000 -0.00017 -0.00017 1.93901 A40 1.87852 0.00000 0.00000 0.00016 0.00016 1.87869 A41 1.96866 0.00002 0.00000 0.00015 0.00015 1.96882 A42 1.83868 0.00000 0.00000 -0.00008 -0.00008 1.83860 A43 1.92732 0.00000 0.00000 -0.00014 -0.00014 1.92718 A44 1.90595 -0.00001 0.00000 0.00006 0.00006 1.90601 A45 1.96882 0.00000 0.00000 0.00011 0.00011 1.96893 A46 1.93879 -0.00001 0.00000 0.00014 0.00014 1.93893 A47 1.87887 0.00001 0.00000 -0.00013 -0.00013 1.87874 A48 1.92718 0.00001 0.00000 -0.00001 -0.00001 1.92718 A49 1.90604 -0.00001 0.00000 -0.00004 -0.00004 1.90600 A50 1.83861 0.00000 0.00000 -0.00009 -0.00009 1.83852 A51 1.69844 0.00000 0.00000 -0.00111 -0.00111 1.69733 A52 1.85878 0.00003 0.00000 -0.00004 -0.00004 1.85873 A53 1.88614 -0.00001 0.00000 0.00000 0.00000 1.88614 A54 1.89766 -0.00001 0.00000 -0.00008 -0.00008 1.89758 A55 1.88607 -0.00001 0.00000 0.00003 0.00003 1.88610 A56 1.89715 0.00000 0.00000 0.00008 0.00008 1.89723 A57 2.03078 0.00000 0.00000 0.00001 0.00001 2.03079 D1 1.00572 -0.00001 0.00000 0.00025 0.00025 1.00597 D2 -1.00016 0.00000 0.00000 0.00031 0.00031 -0.99985 D3 -1.12397 -0.00001 0.00000 0.00033 0.00033 -1.12365 D4 -3.12986 0.00000 0.00000 0.00039 0.00039 -3.12947 D5 3.12199 -0.00003 0.00000 0.00011 0.00011 3.12209 D6 1.11611 -0.00001 0.00000 0.00017 0.00017 1.11627 D7 -2.43949 0.00001 0.00000 -0.00069 -0.00069 -2.44018 D8 1.75833 0.00001 0.00000 -0.00068 -0.00068 1.75765 D9 -0.28331 0.00000 0.00000 -0.00055 -0.00055 -0.28386 D10 1.13483 0.00002 0.00000 0.00083 0.00083 1.13567 D11 -1.81497 0.00000 0.00000 0.00043 0.00043 -1.81454 D12 1.23749 0.00001 0.00000 0.00065 0.00064 1.23813 D13 -1.71232 -0.00001 0.00000 0.00024 0.00024 -1.71208 D14 2.94875 0.00002 0.00000 0.00063 0.00063 2.94938 D15 -0.00106 0.00000 0.00000 0.00022 0.00022 -0.00083 D16 -0.61746 0.00001 0.00000 -0.00007 -0.00007 -0.61753 D17 2.71592 -0.00001 0.00000 -0.00047 -0.00047 2.71545 D18 -1.18980 0.00000 0.00000 0.00130 0.00130 -1.18850 D19 0.98477 0.00000 0.00000 0.00148 0.00148 0.98624 D20 2.98935 0.00000 0.00000 0.00137 0.00137 2.99071 D21 -1.63098 -0.00001 0.00000 0.00141 0.00141 -1.62957 D22 0.54359 0.00000 0.00000 0.00159 0.00159 0.54518 D23 2.54817 0.00000 0.00000 0.00148 0.00148 2.54965 D24 0.58556 -0.00001 0.00000 0.00165 0.00165 0.58721 D25 2.76013 0.00000 0.00000 0.00183 0.00183 2.76196 D26 -1.51848 0.00000 0.00000 0.00172 0.00172 -1.51676 D27 -2.96186 -0.00001 0.00000 0.00097 0.00097 -2.96088 D28 -0.78729 -0.00001 0.00000 0.00115 0.00115 -0.78614 D29 1.21729 -0.00001 0.00000 0.00104 0.00104 1.21833 D30 2.51439 0.00002 0.00000 -0.00083 -0.00083 2.51356 D31 -1.21873 -0.00001 0.00000 -0.00261 -0.00261 -1.22134 D32 -1.89273 0.00001 0.00000 0.00044 0.00044 -1.89230 D33 2.78032 -0.00003 0.00000 -0.00061 -0.00061 2.77971 D34 0.09445 0.00000 0.00000 0.00086 0.00086 0.09531 D35 0.00130 0.00000 0.00000 -0.00066 -0.00066 0.00064 D36 1.92148 0.00001 0.00000 -0.00043 -0.00043 1.92105 D37 -1.81115 -0.00001 0.00000 0.00159 0.00159 -1.80955 D38 1.80474 0.00001 0.00000 0.00095 0.00095 1.80570 D39 -2.55826 0.00003 0.00000 0.00118 0.00118 -2.55708 D40 -0.00770 0.00001 0.00000 0.00320 0.00320 -0.00450 D41 -1.91820 -0.00001 0.00000 -0.00078 -0.00078 -1.91898 D42 0.00198 0.00000 0.00000 -0.00056 -0.00056 0.00143 D43 2.55254 -0.00002 0.00000 0.00147 0.00147 2.55401 D44 0.39380 0.00000 0.00000 0.00075 0.00075 0.39455 D45 -0.44388 0.00003 0.00000 0.00222 0.00222 -0.44166 D46 -0.00093 0.00000 0.00000 0.00001 0.00001 -0.00091 D47 2.95038 0.00002 0.00000 0.00040 0.00040 2.95078 D48 -2.95157 -0.00002 0.00000 -0.00067 -0.00067 -2.95224 D49 -0.00026 0.00000 0.00000 -0.00028 -0.00028 -0.00054 D50 -2.95170 -0.00001 0.00000 0.00021 0.00021 -2.95150 D51 -1.13678 -0.00001 0.00000 0.00002 0.00003 -1.13676 D52 -1.23879 -0.00001 0.00000 -0.00010 -0.00010 -1.23889 D53 0.62096 -0.00001 0.00000 -0.00135 -0.00136 0.61961 D54 -0.00254 0.00001 0.00000 0.00090 0.00090 -0.00163 D55 1.81238 0.00001 0.00000 0.00072 0.00072 1.81310 D56 1.71037 0.00001 0.00000 0.00059 0.00059 1.71097 D57 -2.71306 0.00001 0.00000 -0.00066 -0.00066 -2.71372 D58 0.99812 0.00001 0.00000 0.00069 0.00069 0.99881 D59 -1.00769 0.00002 0.00000 0.00059 0.00059 -1.00710 D60 3.12782 0.00000 0.00000 0.00059 0.00059 3.12841 D61 1.12200 0.00002 0.00000 0.00049 0.00049 1.12250 D62 -1.11774 0.00001 0.00000 0.00048 0.00048 -1.11726 D63 -3.12355 0.00003 0.00000 0.00038 0.00038 -3.12317 D64 -2.76779 0.00001 0.00000 0.00304 0.00304 -2.76475 D65 1.51072 0.00001 0.00000 0.00312 0.00312 1.51385 D66 -0.59287 0.00001 0.00000 0.00285 0.00285 -0.59002 D67 0.78587 0.00001 0.00000 0.00153 0.00153 0.78741 D68 -1.21880 0.00001 0.00000 0.00162 0.00162 -1.21718 D69 2.96079 0.00001 0.00000 0.00134 0.00134 2.96214 D70 -0.98707 0.00000 0.00000 0.00147 0.00147 -0.98561 D71 -2.99174 0.00000 0.00000 0.00155 0.00155 -2.99019 D72 1.18785 0.00000 0.00000 0.00128 0.00128 1.18913 D73 -0.54573 0.00001 0.00000 0.00140 0.00140 -0.54432 D74 -2.55039 0.00001 0.00000 0.00149 0.00149 -2.54891 D75 1.62919 0.00001 0.00000 0.00121 0.00121 1.63041 D76 -0.09761 -0.00001 0.00000 0.00002 0.00002 -0.09759 D77 1.89198 -0.00001 0.00000 -0.00037 -0.00037 1.89160 D78 -2.77539 0.00002 0.00000 -0.00158 -0.00158 -2.77698 D79 0.15249 0.00001 0.00000 0.00050 0.00050 0.15299 D80 2.17533 0.00001 0.00000 0.00052 0.00052 2.17584 D81 -1.88897 0.00000 0.00000 0.00047 0.00047 -1.88850 D82 -0.15132 -0.00001 0.00000 -0.00083 -0.00083 -0.15215 D83 -2.17420 -0.00001 0.00000 -0.00082 -0.00082 -2.17503 D84 1.89048 0.00000 0.00000 -0.00091 -0.00091 1.88958 D85 0.00440 -0.00001 0.00000 -0.00283 -0.00283 0.00156 D86 -2.17650 0.00000 0.00000 -0.00309 -0.00309 -2.17959 D87 2.09282 0.00000 0.00000 -0.00295 -0.00295 2.08987 D88 2.18579 0.00000 0.00000 -0.00304 -0.00304 2.18275 D89 0.00489 0.00000 0.00000 -0.00330 -0.00330 0.00159 D90 -2.00897 0.00000 0.00000 -0.00316 -0.00316 -2.01213 D91 -2.08343 -0.00001 0.00000 -0.00318 -0.00318 -2.08660 D92 2.01886 0.00000 0.00000 -0.00344 -0.00344 2.01542 D93 0.00500 0.00000 0.00000 -0.00330 -0.00330 0.00170 D94 -0.55539 0.00001 0.00000 -0.00100 -0.00100 -0.55639 D95 1.64251 0.00001 0.00000 -0.00076 -0.00076 1.64175 D96 -2.58490 0.00000 0.00000 -0.00087 -0.00087 -2.58576 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004716 0.001800 NO RMS Displacement 0.000931 0.001200 YES Predicted change in Energy=-2.261986D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790815 0.398013 -0.023938 2 6 0 2.401866 1.057835 -1.276298 3 1 0 2.069206 0.345973 -2.007186 4 6 0 1.192159 2.453559 1.142853 5 6 0 1.188278 1.045589 1.137861 6 6 0 0.799200 3.111322 -0.015128 7 1 0 0.955435 4.184833 -0.113604 8 1 0 0.942693 -0.675161 -0.131156 9 1 0 1.652423 0.496101 1.951568 10 1 0 1.658781 2.994878 1.960530 11 8 0 3.534473 2.917279 -0.562031 12 8 0 3.530359 0.588792 -0.570587 13 6 0 2.403375 2.457178 -1.270410 14 1 0 2.074992 3.174724 -1.997971 15 6 0 -0.297329 2.532030 -0.876943 16 1 0 -0.239263 2.921592 -1.910087 17 1 0 -1.267863 2.898538 -0.478586 18 6 0 -0.301219 0.989480 -0.882835 19 1 0 -0.243453 0.607525 -1.918861 20 1 0 -1.274289 0.624851 -0.488916 21 6 0 4.189706 1.749914 0.002782 22 1 0 5.233784 1.749314 -0.334333 23 1 0 4.028164 1.746013 1.088682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.144588 0.000000 3 H 2.360141 1.073130 0.000000 4 C 2.397446 3.043638 3.890229 0.000000 5 C 1.388203 2.702057 3.340183 1.407985 0.000000 6 C 2.713336 2.894114 3.637082 1.388521 2.397503 7 H 3.791457 3.636226 4.423007 2.152216 3.387512 8 H 1.089158 2.538467 2.414795 3.387363 2.152138 9 H 2.157455 3.361002 3.983464 2.167373 1.086042 10 H 3.381595 3.844654 4.788311 1.085982 2.167461 11 O 3.763497 2.291399 3.293493 2.933957 3.449274 12 O 2.800058 1.411215 2.063431 3.446798 2.934758 13 C 2.897275 1.399355 2.260906 2.700166 3.044473 14 H 3.640885 2.260283 2.828773 3.341295 3.892676 15 C 2.542775 3.101352 3.414203 2.510838 2.911352 16 H 3.314675 3.294061 3.460097 3.404184 3.853213 17 H 3.270701 4.182277 4.470821 2.979728 3.475479 18 C 1.509992 2.732427 2.701330 2.911549 2.510968 19 H 2.168949 2.759235 2.329078 3.852651 3.403719 20 H 2.128923 3.784384 3.682646 3.477098 2.981218 21 C 3.657979 2.304646 3.241534 3.283317 3.285278 22 H 4.654281 3.063528 3.844783 4.360364 4.362191 23 H 3.679057 2.951537 3.921993 2.923437 2.925401 6 7 8 9 10 6 C 0.000000 7 H 1.089281 0.000000 8 H 3.790977 4.860043 0.000000 9 H 3.381607 4.284562 2.492652 0.000000 10 H 2.157698 2.492532 4.284521 2.498801 0.000000 11 O 2.796154 2.908473 4.450686 3.965148 3.144449 12 O 3.759112 4.446412 2.913193 3.145871 3.962147 13 C 2.139396 2.533678 3.639098 3.845893 3.358945 14 H 2.358672 2.413414 4.425914 4.790871 3.984383 15 C 1.510191 2.209946 3.518512 3.993371 3.477333 16 H 2.169164 2.500087 4.183091 4.936989 4.311568 17 H 2.129042 2.594383 4.216467 4.495044 3.811012 18 C 2.542843 3.518690 2.209835 3.477640 3.993487 19 H 3.313657 4.182514 2.499623 4.311263 4.936357 20 H 3.272059 4.217346 2.594809 3.812897 4.496633 21 C 3.653667 4.050048 4.054877 3.436222 3.433409 22 H 4.649999 4.927956 4.932831 4.429676 4.427016 23 H 3.675415 4.103048 4.107338 2.819752 2.816693 11 12 13 14 15 11 O 0.000000 12 O 2.328506 0.000000 13 C 1.411692 2.291442 0.000000 14 H 2.063562 3.292805 1.073338 0.000000 15 C 3.863973 4.303629 2.730242 2.701419 0.000000 16 H 4.007288 4.631011 2.758334 2.329716 1.105675 17 H 4.803097 5.326005 3.781504 3.682321 1.111284 18 C 4.304865 3.865106 3.101481 3.415435 1.542566 19 H 4.631272 4.007475 3.293540 3.460052 2.189113 20 H 5.327736 4.805478 4.182508 4.471777 2.177694 21 C 1.452958 1.453167 2.304824 3.241159 4.638869 22 H 2.074523 2.074677 3.064070 3.844145 5.612511 23 H 2.083375 2.083301 2.951442 3.922184 4.815744 16 17 18 19 20 16 H 0.000000 17 H 1.762879 0.000000 18 C 2.189096 2.177687 0.000000 19 H 2.314087 2.893536 1.105702 0.000000 20 H 2.892409 2.273720 1.111302 1.762858 0.000000 21 C 4.964642 5.597867 4.640149 4.964944 5.600248 22 H 5.814764 6.604009 5.613774 5.815027 6.606310 23 H 5.346545 5.642034 4.816927 5.346792 5.644629 21 22 23 21 C 0.000000 22 H 1.097154 0.000000 23 H 1.097857 1.865074 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993328 -1.357173 0.289137 2 6 0 0.622529 -0.698115 -0.957421 3 1 0 0.293817 -1.411743 -1.688373 4 6 0 -0.599232 0.701055 1.453668 5 6 0 -0.601640 -0.706925 1.451405 6 6 0 -0.987777 1.356155 0.292692 7 1 0 -0.832218 2.429635 0.192810 8 1 0 -0.839874 -2.430395 0.184680 9 1 0 -0.140509 -1.254346 2.268213 10 1 0 -0.136765 1.244449 2.272329 11 8 0 1.750071 1.163891 -0.241815 12 8 0 1.748394 -1.164611 -0.245847 13 6 0 0.622571 0.701237 -0.954255 14 1 0 0.296648 1.417025 -1.684649 15 6 0 -2.079912 0.774049 -0.572798 16 1 0 -2.017709 1.161660 -1.606436 17 1 0 -3.052564 1.140322 -0.179423 18 6 0 -2.082187 -0.768513 -0.575699 19 1 0 -2.019476 -1.152423 -1.610715 20 1 0 -3.056601 -1.133386 -0.185346 21 6 0 2.404018 -0.001691 0.328146 22 1 0 3.449567 -0.001863 -0.004379 23 1 0 2.237712 -0.003648 1.413332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533613 1.0814138 0.9942738 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1408136486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\TS pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000262 -0.000002 -0.000149 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615361218763E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 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 0.000033832 0.000000441 -0.000031172 2 6 -0.000031759 -0.000006280 0.000032617 3 1 -0.000003498 0.000001320 -0.000012305 4 6 0.000002075 -0.000033026 -0.000028793 5 6 0.000020721 0.000053101 0.000010347 6 6 -0.000017649 0.000000608 0.000038525 7 1 -0.000000767 -0.000002846 0.000001015 8 1 -0.000010399 -0.000009280 0.000007968 9 1 -0.000006563 0.000000558 0.000001908 10 1 -0.000001915 -0.000000138 -0.000000277 11 8 -0.000016185 -0.000000019 -0.000010654 12 8 0.000021025 -0.000005069 0.000007826 13 6 0.000010468 0.000005625 -0.000016704 14 1 0.000005960 0.000000347 0.000005163 15 6 0.000005831 -0.000002087 0.000002639 16 1 0.000001849 -0.000002596 -0.000000526 17 1 0.000000532 0.000003203 -0.000001922 18 6 -0.000012211 0.000001142 -0.000006442 19 1 0.000002202 0.000004155 0.000000897 20 1 -0.000000812 -0.000001069 -0.000003089 21 6 -0.000002601 -0.000008408 0.000002731 22 1 -0.000000379 -0.000000131 -0.000000330 23 1 0.000000242 0.000000451 0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053101 RMS 0.000014017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035004 RMS 0.000005117 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06498 0.00091 0.00280 0.00433 0.00501 Eigenvalues --- 0.00837 0.00896 0.01097 0.01172 0.01251 Eigenvalues --- 0.01474 0.01684 0.01795 0.01860 0.02163 Eigenvalues --- 0.02425 0.02547 0.02667 0.02730 0.02879 Eigenvalues --- 0.03506 0.04209 0.04882 0.04982 0.05177 Eigenvalues --- 0.05237 0.05680 0.05787 0.06523 0.06776 Eigenvalues --- 0.07123 0.07523 0.08541 0.08931 0.09885 Eigenvalues --- 0.10227 0.10393 0.10713 0.12555 0.19298 Eigenvalues --- 0.21221 0.22090 0.22803 0.23534 0.23934 Eigenvalues --- 0.24834 0.25119 0.25160 0.26321 0.26590 Eigenvalues --- 0.26862 0.27602 0.28127 0.29632 0.30618 Eigenvalues --- 0.32082 0.32477 0.35392 0.36233 0.42177 Eigenvalues --- 0.53406 0.53788 0.60696 Eigenvectors required to have negative eigenvalues: R15 R1 D43 D37 R2 1 -0.50668 -0.48922 -0.20356 -0.19045 -0.18435 D39 D78 D38 D33 R16 1 0.18408 0.17167 0.17082 -0.15098 -0.14753 RFO step: Lambda0=2.374652440D-09 Lambda=-1.85474622D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056717 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05268 -0.00002 0.00000 -0.00253 -0.00253 4.05015 R2 4.46002 -0.00001 0.00000 -0.00031 -0.00031 4.45971 R3 2.62332 0.00002 0.00000 0.00015 0.00015 2.62347 R4 2.05821 0.00001 0.00000 0.00006 0.00006 2.05827 R5 2.85347 0.00001 0.00000 0.00010 0.00010 2.85358 R6 2.02792 0.00001 0.00000 0.00011 0.00011 2.02803 R7 2.66681 0.00002 0.00000 0.00025 0.00025 2.66706 R8 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R9 4.40132 0.00000 0.00000 0.00147 0.00147 4.40279 R10 2.66071 -0.00004 0.00000 -0.00009 -0.00009 2.66062 R11 2.62392 -0.00002 0.00000 -0.00018 -0.00018 2.62374 R12 2.05221 0.00000 0.00000 0.00004 0.00004 2.05225 R13 2.05232 0.00000 0.00000 -0.00003 -0.00003 2.05229 R14 2.05844 0.00000 0.00000 -0.00005 -0.00005 2.05839 R15 4.04287 0.00000 0.00000 0.00274 0.00274 4.04561 R16 4.45724 0.00000 0.00000 0.00082 0.00082 4.45806 R17 2.85385 0.00000 0.00000 -0.00009 -0.00009 2.85376 R18 2.66771 -0.00002 0.00000 -0.00025 -0.00025 2.66747 R19 2.74569 0.00001 0.00000 0.00012 0.00012 2.74581 R20 2.74609 -0.00001 0.00000 -0.00011 -0.00011 2.74598 R21 2.02832 0.00000 0.00000 -0.00010 -0.00010 2.02821 R22 2.08942 0.00000 0.00000 0.00003 0.00003 2.08945 R23 2.10002 0.00000 0.00000 -0.00001 -0.00001 2.10002 R24 2.91503 0.00000 0.00000 -0.00001 -0.00001 2.91502 R25 2.08947 0.00000 0.00000 -0.00003 -0.00003 2.08944 R26 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 R27 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R28 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 1.70128 0.00000 0.00000 0.00050 0.00050 1.70179 A2 1.71218 0.00000 0.00000 0.00002 0.00002 1.71220 A3 1.66153 0.00000 0.00000 0.00054 0.00054 1.66206 A4 2.16333 0.00000 0.00000 0.00062 0.00062 2.16395 A5 1.38983 0.00000 0.00000 0.00010 0.00010 1.38993 A6 1.49311 0.00000 0.00000 0.00031 0.00031 1.49342 A7 2.09682 0.00000 0.00000 -0.00011 -0.00011 2.09671 A8 2.09484 0.00000 0.00000 -0.00026 -0.00026 2.09457 A9 2.01618 0.00000 0.00000 -0.00006 -0.00006 2.01612 A10 1.77873 0.00000 0.00000 -0.00006 -0.00006 1.77867 A11 1.88180 0.00000 0.00000 0.00042 0.00042 1.88223 A12 1.94765 0.00000 0.00000 -0.00019 -0.00019 1.94746 A13 2.30036 -0.00001 0.00000 -0.00047 -0.00047 2.29989 A14 1.90646 0.00000 0.00000 -0.00015 -0.00015 1.90631 A15 0.96163 0.00000 0.00000 -0.00009 -0.00009 0.96154 A16 1.77980 0.00000 0.00000 -0.00051 -0.00051 1.77928 A17 2.06006 0.00001 0.00000 0.00015 0.00015 2.06020 A18 2.09706 0.00000 0.00000 -0.00006 -0.00006 2.09701 A19 2.10994 0.00000 0.00000 -0.00005 -0.00005 2.10989 A20 2.06036 0.00000 0.00000 -0.00007 -0.00007 2.06029 A21 2.10993 0.00000 0.00000 0.00000 0.00000 2.10992 A22 2.09684 0.00000 0.00000 0.00008 0.00008 2.09692 A23 2.09631 0.00000 0.00000 0.00011 0.00011 2.09642 A24 1.70346 0.00000 0.00000 -0.00070 -0.00070 1.70276 A25 2.16608 -0.00001 0.00000 -0.00088 -0.00088 2.16520 A26 2.09404 0.00000 0.00000 0.00035 0.00035 2.09439 A27 1.71201 0.00000 0.00000 0.00025 0.00025 1.71226 A28 1.38974 0.00000 0.00000 0.00017 0.00017 1.38991 A29 2.01594 0.00000 0.00000 0.00001 0.00001 2.01595 A30 1.66324 0.00000 0.00000 -0.00067 -0.00067 1.66258 A31 1.49403 0.00000 0.00000 -0.00040 -0.00040 1.49363 A32 1.86976 0.00001 0.00000 0.00000 0.00000 1.86977 A33 1.86980 -0.00001 0.00000 -0.00002 -0.00002 1.86979 A34 1.88328 0.00000 0.00000 -0.00042 -0.00042 1.88286 A35 1.90593 0.00000 0.00000 0.00015 0.00015 1.90608 A36 2.29873 0.00001 0.00000 0.00045 0.00045 2.29918 A37 1.77900 0.00000 0.00000 -0.00006 -0.00006 1.77895 A38 1.94700 0.00000 0.00000 0.00018 0.00018 1.94717 A39 1.93901 0.00000 0.00000 -0.00008 -0.00008 1.93894 A40 1.87869 0.00000 0.00000 0.00008 0.00008 1.87877 A41 1.96882 0.00000 0.00000 0.00004 0.00004 1.96886 A42 1.83860 0.00000 0.00000 -0.00005 -0.00005 1.83855 A43 1.92718 0.00000 0.00000 -0.00005 -0.00005 1.92713 A44 1.90601 0.00000 0.00000 0.00005 0.00005 1.90606 A45 1.96893 -0.00001 0.00000 -0.00001 -0.00001 1.96893 A46 1.93893 0.00000 0.00000 0.00007 0.00007 1.93900 A47 1.87874 0.00000 0.00000 -0.00007 -0.00007 1.87867 A48 1.92718 0.00000 0.00000 -0.00001 -0.00001 1.92717 A49 1.90600 0.00000 0.00000 0.00000 0.00000 1.90600 A50 1.83852 0.00000 0.00000 0.00001 0.00001 1.83853 A51 1.69733 0.00000 0.00000 -0.00043 -0.00043 1.69690 A52 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A53 1.88614 0.00000 0.00000 -0.00002 -0.00002 1.88612 A54 1.89758 0.00000 0.00000 -0.00009 -0.00009 1.89749 A55 1.88610 0.00000 0.00000 0.00000 0.00000 1.88610 A56 1.89723 0.00000 0.00000 0.00011 0.00011 1.89734 A57 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 D1 1.00597 0.00000 0.00000 0.00039 0.00039 1.00636 D2 -0.99985 0.00000 0.00000 0.00043 0.00043 -0.99942 D3 -1.12365 0.00000 0.00000 0.00038 0.00038 -1.12327 D4 -3.12947 0.00000 0.00000 0.00041 0.00041 -3.12905 D5 3.12209 0.00000 0.00000 0.00033 0.00033 3.12242 D6 1.11627 0.00000 0.00000 0.00036 0.00036 1.11663 D7 -2.44018 0.00001 0.00000 -0.00020 -0.00020 -2.44038 D8 1.75765 0.00000 0.00000 -0.00023 -0.00023 1.75742 D9 -0.28386 0.00000 0.00000 -0.00008 -0.00008 -0.28394 D10 1.13567 0.00001 0.00000 0.00037 0.00037 1.13604 D11 -1.81454 0.00000 0.00000 0.00029 0.00029 -1.81425 D12 1.23813 0.00000 0.00000 0.00021 0.00021 1.23834 D13 -1.71208 0.00000 0.00000 0.00013 0.00013 -1.71195 D14 2.94938 0.00001 0.00000 0.00068 0.00068 2.95006 D15 -0.00083 0.00000 0.00000 0.00060 0.00060 -0.00023 D16 -0.61753 0.00000 0.00000 -0.00051 -0.00051 -0.61804 D17 2.71545 0.00000 0.00000 -0.00059 -0.00059 2.71486 D18 -1.18850 0.00000 0.00000 0.00032 0.00032 -1.18818 D19 0.98624 0.00000 0.00000 0.00036 0.00036 0.98661 D20 2.99071 0.00000 0.00000 0.00037 0.00037 2.99109 D21 -1.62957 0.00000 0.00000 0.00032 0.00032 -1.62925 D22 0.54518 0.00000 0.00000 0.00036 0.00036 0.54553 D23 2.54965 0.00000 0.00000 0.00037 0.00037 2.55002 D24 0.58721 -0.00001 0.00000 0.00118 0.00118 0.58840 D25 2.76196 0.00000 0.00000 0.00122 0.00122 2.76318 D26 -1.51676 0.00000 0.00000 0.00124 0.00124 -1.51552 D27 -2.96088 -0.00001 0.00000 0.00004 0.00004 -2.96084 D28 -0.78614 -0.00001 0.00000 0.00008 0.00008 -0.78606 D29 1.21833 0.00000 0.00000 0.00009 0.00009 1.21842 D30 2.51356 0.00000 0.00000 -0.00023 -0.00023 2.51333 D31 -1.22134 0.00000 0.00000 -0.00198 -0.00198 -1.22332 D32 -1.89230 0.00000 0.00000 0.00032 0.00032 -1.89198 D33 2.77971 0.00000 0.00000 -0.00075 -0.00075 2.77896 D34 0.09531 0.00000 0.00000 0.00071 0.00071 0.09602 D35 0.00064 0.00000 0.00000 -0.00053 -0.00053 0.00010 D36 1.92105 0.00000 0.00000 -0.00073 -0.00073 1.92032 D37 -1.80955 0.00000 0.00000 0.00088 0.00088 -1.80867 D38 1.80570 0.00000 0.00000 0.00112 0.00112 1.80682 D39 -2.55708 0.00000 0.00000 0.00092 0.00092 -2.55616 D40 -0.00450 0.00000 0.00000 0.00253 0.00253 -0.00196 D41 -1.91898 0.00000 0.00000 -0.00060 -0.00060 -1.91959 D42 0.00143 0.00000 0.00000 -0.00080 -0.00080 0.00063 D43 2.55401 0.00000 0.00000 0.00081 0.00081 2.55482 D44 0.39455 0.00000 0.00000 0.00012 0.00012 0.39467 D45 -0.44166 0.00001 0.00000 0.00132 0.00132 -0.44033 D46 -0.00091 0.00000 0.00000 0.00039 0.00039 -0.00052 D47 2.95078 0.00001 0.00000 0.00046 0.00046 2.95124 D48 -2.95224 0.00000 0.00000 0.00016 0.00016 -2.95208 D49 -0.00054 0.00000 0.00000 0.00023 0.00023 -0.00032 D50 -2.95150 0.00000 0.00000 0.00039 0.00039 -2.95110 D51 -1.13676 0.00000 0.00000 0.00028 0.00028 -1.13648 D52 -1.23889 0.00000 0.00000 0.00012 0.00012 -1.23877 D53 0.61961 0.00000 0.00000 -0.00085 -0.00085 0.61875 D54 -0.00163 0.00000 0.00000 0.00063 0.00063 -0.00101 D55 1.81310 0.00000 0.00000 0.00051 0.00051 1.81361 D56 1.71097 0.00000 0.00000 0.00035 0.00035 1.71132 D57 -2.71372 0.00000 0.00000 -0.00062 -0.00062 -2.71434 D58 0.99881 0.00000 0.00000 0.00043 0.00043 0.99924 D59 -1.00710 0.00000 0.00000 0.00045 0.00045 -1.00665 D60 3.12841 0.00000 0.00000 0.00042 0.00042 3.12883 D61 1.12250 0.00000 0.00000 0.00044 0.00044 1.12294 D62 -1.11726 0.00000 0.00000 0.00034 0.00034 -1.11692 D63 -3.12317 0.00000 0.00000 0.00036 0.00036 -3.12281 D64 -2.76475 0.00000 0.00000 0.00163 0.00163 -2.76313 D65 1.51385 0.00000 0.00000 0.00168 0.00168 1.51552 D66 -0.59002 0.00001 0.00000 0.00153 0.00153 -0.58849 D67 0.78741 0.00000 0.00000 0.00042 0.00042 0.78782 D68 -1.21718 0.00000 0.00000 0.00047 0.00047 -1.21671 D69 2.96214 0.00000 0.00000 0.00032 0.00032 2.96245 D70 -0.98561 0.00000 0.00000 0.00047 0.00047 -0.98513 D71 -2.99019 0.00000 0.00000 0.00052 0.00052 -2.98967 D72 1.18913 0.00000 0.00000 0.00037 0.00037 1.18950 D73 -0.54432 0.00000 0.00000 0.00043 0.00043 -0.54390 D74 -2.54891 0.00000 0.00000 0.00048 0.00048 -2.54843 D75 1.63041 0.00000 0.00000 0.00033 0.00033 1.63074 D76 -0.09759 0.00000 0.00000 0.00057 0.00057 -0.09702 D77 1.89160 0.00000 0.00000 0.00013 0.00013 1.89173 D78 -2.77698 0.00000 0.00000 -0.00080 -0.00080 -2.77777 D79 0.15299 0.00000 0.00000 -0.00012 -0.00012 0.15286 D80 2.17584 0.00000 0.00000 -0.00013 -0.00013 2.17571 D81 -1.88850 0.00000 0.00000 -0.00021 -0.00021 -1.88871 D82 -0.15215 0.00000 0.00000 -0.00035 -0.00035 -0.15249 D83 -2.17503 0.00000 0.00000 -0.00032 -0.00032 -2.17535 D84 1.88958 0.00000 0.00000 -0.00040 -0.00040 1.88918 D85 0.00156 0.00000 0.00000 -0.00162 -0.00162 -0.00005 D86 -2.17959 0.00000 0.00000 -0.00170 -0.00170 -2.18129 D87 2.08987 0.00000 0.00000 -0.00171 -0.00171 2.08816 D88 2.18275 0.00000 0.00000 -0.00173 -0.00173 2.18102 D89 0.00159 0.00000 0.00000 -0.00181 -0.00181 -0.00022 D90 -2.01213 0.00000 0.00000 -0.00182 -0.00182 -2.01396 D91 -2.08660 0.00000 0.00000 -0.00178 -0.00178 -2.08839 D92 2.01542 0.00000 0.00000 -0.00187 -0.00187 2.01356 D93 0.00170 0.00000 0.00000 -0.00188 -0.00188 -0.00018 D94 -0.55639 0.00000 0.00000 -0.00009 -0.00009 -0.55648 D95 1.64175 0.00000 0.00000 -0.00006 -0.00006 1.64169 D96 -2.58576 0.00000 0.00000 -0.00005 -0.00005 -2.58581 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002456 0.001800 NO RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-9.155021D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791722 0.398405 -0.024332 2 6 0 2.401489 1.057757 -1.276299 3 1 0 2.069290 0.346340 -2.007914 4 6 0 1.191929 2.453882 1.142925 5 6 0 1.188811 1.045957 1.137700 6 6 0 0.798279 3.111757 -0.014643 7 1 0 0.954231 4.185284 -0.113097 8 1 0 0.943643 -0.674809 -0.131421 9 1 0 1.653127 0.496518 1.951322 10 1 0 1.658369 2.995277 1.960683 11 8 0 3.534575 2.916848 -0.561820 12 8 0 3.530183 0.588362 -0.570874 13 6 0 2.403704 2.457100 -1.270530 14 1 0 2.074959 3.175069 -1.997432 15 6 0 -0.297408 2.532035 -0.877153 16 1 0 -0.238415 2.921244 -1.910395 17 1 0 -1.268364 2.898598 -0.479886 18 6 0 -0.301104 0.989488 -0.882583 19 1 0 -0.244186 0.607246 -1.918533 20 1 0 -1.273781 0.624848 -0.487699 21 6 0 4.189596 1.749210 0.002834 22 1 0 5.233712 1.748553 -0.334162 23 1 0 4.027930 1.745207 1.088715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.143249 0.000000 3 H 2.359976 1.073187 0.000000 4 C 2.397424 3.043821 3.890923 0.000000 5 C 1.388280 2.701503 3.340598 1.407939 0.000000 6 C 2.713377 2.894991 3.638149 1.388424 2.397486 7 H 3.791403 3.637172 4.423932 2.152171 3.387461 8 H 1.089191 2.537290 2.414757 3.387375 2.152164 9 H 2.157511 3.360442 3.983880 2.167369 1.086027 10 H 3.381583 3.845031 4.789101 1.086003 2.167403 11 O 3.762271 2.291415 3.293290 2.934021 3.448363 12 O 2.798921 1.411349 2.063461 3.447420 2.934390 13 C 2.896501 1.399357 2.260724 2.700588 3.044152 14 H 3.640011 2.260457 2.828754 3.340912 3.891970 15 C 2.542811 3.101106 3.414255 2.510966 2.911513 16 H 3.314081 3.292986 3.459066 3.403978 3.852864 17 H 3.271460 4.182199 4.470886 2.980659 3.476575 18 C 1.510047 2.731974 2.701625 2.911405 2.510892 19 H 2.169037 2.759533 2.329857 3.852923 3.403897 20 H 2.128917 3.783769 3.683034 3.476208 2.980539 21 C 3.656631 2.304694 3.241427 3.283653 3.284386 22 H 4.652973 3.063708 3.844634 4.360651 4.361334 23 H 3.677742 2.951472 3.922016 2.923707 2.924371 6 7 8 9 10 6 C 0.000000 7 H 1.089254 0.000000 8 H 3.791154 4.860139 0.000000 9 H 3.381606 4.284539 2.492628 0.000000 10 H 2.157599 2.492487 4.284538 2.498783 0.000000 11 O 2.797268 2.910062 4.449513 3.964054 3.144730 12 O 3.760348 4.447802 2.911856 3.145353 3.963044 13 C 2.140846 2.535202 3.638434 3.845463 3.359450 14 H 2.359104 2.413977 4.425317 4.790119 3.984036 15 C 1.510143 2.209890 3.518547 3.993519 3.477495 16 H 2.169079 2.500096 4.182536 4.936607 4.311440 17 H 2.129061 2.594228 4.217065 4.496207 3.812019 18 C 2.542831 3.518677 2.209870 3.477507 3.993355 19 H 3.314228 4.183080 2.499675 4.311362 4.936672 20 H 3.271380 4.216760 2.594805 3.812097 4.495666 21 C 3.654842 4.051603 4.053405 3.435042 3.434089 22 H 4.651181 4.929552 4.931376 4.428500 4.427608 23 H 3.676344 4.104383 4.105853 2.818334 2.817415 11 12 13 14 15 11 O 0.000000 12 O 2.328507 0.000000 13 C 1.411562 2.291431 0.000000 14 H 2.063526 3.292993 1.073284 0.000000 15 C 3.864144 4.303735 2.730636 2.701230 0.000000 16 H 4.006760 4.630226 2.757834 2.328884 1.105691 17 H 4.803672 5.326493 3.782079 3.682008 1.111280 18 C 4.304653 3.864819 3.101673 3.415454 1.542561 19 H 4.631843 4.007794 3.294418 3.460979 2.189090 20 H 5.327198 4.804823 4.182567 4.471798 2.177691 21 C 1.453019 1.453112 2.304772 3.241269 4.639008 22 H 2.074562 2.074629 3.063946 3.844364 5.612662 23 H 2.083364 2.083333 2.951430 3.922105 4.815837 16 17 18 19 20 16 H 0.000000 17 H 1.762856 0.000000 18 C 2.189066 2.177718 0.000000 19 H 2.314019 2.892911 1.105686 0.000000 20 H 2.893005 2.273770 1.111303 1.762856 0.000000 21 C 4.964009 5.598520 4.639776 4.965295 5.599401 22 H 5.814111 6.604606 5.613477 5.815512 6.605584 23 H 5.345973 5.642832 4.816395 5.346913 5.643441 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097857 1.865073 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991781 -1.356937 0.290068 2 6 0 0.622463 -0.698786 -0.956754 3 1 0 0.294540 -1.412824 -1.687744 4 6 0 -0.599776 0.702522 1.453082 5 6 0 -0.600758 -0.705415 1.451939 6 6 0 -0.989338 1.356439 0.291894 7 1 0 -0.834568 2.429910 0.191002 8 1 0 -0.837782 -2.430226 0.186767 9 1 0 -0.139187 -1.251788 2.269180 10 1 0 -0.137736 1.246993 2.271296 11 8 0 1.749618 1.164083 -0.242734 12 8 0 1.748760 -1.164423 -0.245034 13 6 0 0.622554 0.700570 -0.955046 14 1 0 0.295919 1.415929 -1.685464 15 6 0 -2.080366 0.772559 -0.573713 16 1 0 -2.017430 1.158857 -1.607814 17 1 0 -3.053601 1.138803 -0.181767 18 6 0 -2.081723 -0.770001 -0.574672 19 1 0 -2.019694 -1.155161 -1.609248 20 1 0 -3.055572 -1.134965 -0.182990 21 6 0 2.403910 -0.000919 0.328175 22 1 0 3.449492 -0.000974 -0.004245 23 1 0 2.237495 -0.002016 1.413345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533446 1.0814547 0.9943091 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1425896110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\TS pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000475 -0.000013 -0.000210 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615373042871E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9998 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 0.000015738 0.000000748 -0.000020066 2 6 -0.000011780 0.000001387 0.000014143 3 1 -0.000009796 0.000000620 0.000000759 4 6 -0.000006440 0.000013553 -0.000010491 5 6 0.000006549 -0.000000833 0.000006677 6 6 -0.000009852 -0.000000470 0.000016977 7 1 0.000001946 -0.000003058 -0.000001209 8 1 -0.000004207 -0.000003824 0.000003385 9 1 -0.000000155 -0.000000156 0.000000100 10 1 0.000000188 0.000000114 0.000000347 11 8 -0.000008435 -0.000001638 -0.000004266 12 8 0.000010880 -0.000001163 0.000004049 13 6 0.000012417 -0.000001550 -0.000010845 14 1 0.000003420 -0.000000036 0.000003349 15 6 0.000002579 0.000000008 0.000001700 16 1 -0.000001991 0.000000292 -0.000000098 17 1 0.000000609 -0.000000161 0.000002059 18 6 -0.000007899 -0.000000424 -0.000000428 19 1 0.000006770 0.000001891 -0.000000967 20 1 -0.000001151 -0.000001331 -0.000003633 21 6 0.000000457 -0.000004150 -0.000001411 22 1 0.000000011 0.000000020 -0.000000122 23 1 0.000000141 0.000000160 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020066 RMS 0.000006195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011973 RMS 0.000002201 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06298 0.00111 0.00265 0.00408 0.00499 Eigenvalues --- 0.00834 0.00893 0.01107 0.01167 0.01257 Eigenvalues --- 0.01472 0.01681 0.01793 0.01857 0.02163 Eigenvalues --- 0.02424 0.02546 0.02668 0.02729 0.02881 Eigenvalues --- 0.03502 0.04203 0.04873 0.04971 0.05171 Eigenvalues --- 0.05233 0.05679 0.05765 0.06523 0.06768 Eigenvalues --- 0.07122 0.07523 0.08541 0.08931 0.09885 Eigenvalues --- 0.10228 0.10393 0.10712 0.12554 0.19285 Eigenvalues --- 0.21216 0.22088 0.22801 0.23534 0.23934 Eigenvalues --- 0.24833 0.25119 0.25160 0.26322 0.26589 Eigenvalues --- 0.26862 0.27602 0.28127 0.29632 0.30617 Eigenvalues --- 0.32081 0.32478 0.35379 0.36233 0.42184 Eigenvalues --- 0.53404 0.53782 0.60561 Eigenvectors required to have negative eigenvalues: R15 R1 D43 D37 D39 1 0.50683 0.48835 0.20276 0.19049 -0.18397 R2 D38 D78 D33 R16 1 0.18393 -0.17193 -0.17115 0.15086 0.14695 RFO step: Lambda0=3.537333620D-11 Lambda=-5.23721110D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028185 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05015 -0.00001 0.00000 -0.00169 -0.00169 4.04846 R2 4.45971 -0.00001 0.00000 -0.00064 -0.00064 4.45907 R3 2.62347 0.00001 0.00000 0.00009 0.00009 2.62356 R4 2.05827 0.00000 0.00000 0.00004 0.00004 2.05831 R5 2.85358 0.00000 0.00000 0.00007 0.00007 2.85364 R6 2.02803 0.00000 0.00000 0.00006 0.00006 2.02809 R7 2.66706 0.00001 0.00000 0.00015 0.00015 2.66722 R8 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R9 4.40279 0.00000 0.00000 -0.00007 -0.00007 4.40272 R10 2.66062 0.00001 0.00000 0.00002 0.00002 2.66063 R11 2.62374 -0.00001 0.00000 -0.00010 -0.00010 2.62364 R12 2.05225 0.00000 0.00000 0.00002 0.00002 2.05227 R13 2.05229 0.00000 0.00000 -0.00002 -0.00002 2.05227 R14 2.05839 0.00000 0.00000 -0.00004 -0.00004 2.05835 R15 4.04561 0.00001 0.00000 0.00167 0.00167 4.04728 R16 4.45806 0.00000 0.00000 0.00039 0.00039 4.45845 R17 2.85376 0.00000 0.00000 -0.00006 -0.00006 2.85370 R18 2.66747 -0.00001 0.00000 -0.00015 -0.00015 2.66731 R19 2.74581 0.00000 0.00000 0.00006 0.00006 2.74587 R20 2.74598 0.00000 0.00000 -0.00007 -0.00007 2.74591 R21 2.02821 0.00000 0.00000 -0.00006 -0.00006 2.02815 R22 2.08945 0.00000 0.00000 0.00001 0.00001 2.08946 R23 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 R24 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R25 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 R26 2.10006 0.00000 0.00000 -0.00001 -0.00001 2.10005 R27 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R28 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 1.70179 0.00000 0.00000 0.00034 0.00034 1.70212 A2 1.71220 0.00000 0.00000 0.00000 0.00000 1.71220 A3 1.66206 0.00000 0.00000 0.00029 0.00029 1.66235 A4 2.16395 0.00000 0.00000 0.00045 0.00045 2.16441 A5 1.38993 0.00000 0.00000 0.00002 0.00002 1.38994 A6 1.49342 0.00000 0.00000 0.00012 0.00012 1.49354 A7 2.09671 0.00000 0.00000 -0.00009 -0.00009 2.09662 A8 2.09457 0.00000 0.00000 -0.00012 -0.00012 2.09445 A9 2.01612 0.00000 0.00000 -0.00005 -0.00005 2.01608 A10 1.77867 0.00000 0.00000 0.00010 0.00010 1.77877 A11 1.88223 0.00000 0.00000 0.00029 0.00029 1.88251 A12 1.94746 0.00000 0.00000 -0.00012 -0.00012 1.94734 A13 2.29989 0.00000 0.00000 -0.00027 -0.00027 2.29962 A14 1.90631 0.00000 0.00000 -0.00010 -0.00010 1.90622 A15 0.96154 0.00000 0.00000 0.00010 0.00010 0.96164 A16 1.77928 0.00000 0.00000 -0.00020 -0.00020 1.77908 A17 2.06020 0.00000 0.00000 0.00004 0.00004 2.06025 A18 2.09701 0.00000 0.00000 -0.00004 -0.00004 2.09697 A19 2.10989 0.00000 0.00000 0.00001 0.00001 2.10989 A20 2.06029 0.00000 0.00000 -0.00004 -0.00004 2.06024 A21 2.10992 0.00000 0.00000 0.00000 0.00000 2.10993 A22 2.09692 0.00000 0.00000 0.00003 0.00003 2.09695 A23 2.09642 0.00000 0.00000 0.00008 0.00008 2.09650 A24 1.70276 0.00000 0.00000 -0.00040 -0.00040 1.70237 A25 2.16520 0.00000 0.00000 -0.00048 -0.00048 2.16472 A26 2.09439 0.00000 0.00000 0.00014 0.00014 2.09453 A27 1.71226 0.00000 0.00000 0.00005 0.00005 1.71231 A28 1.38991 0.00000 0.00000 0.00003 0.00003 1.38994 A29 2.01595 0.00000 0.00000 0.00003 0.00003 2.01598 A30 1.66258 0.00000 0.00000 -0.00027 -0.00027 1.66230 A31 1.49363 0.00000 0.00000 -0.00014 -0.00014 1.49349 A32 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A33 1.86979 0.00000 0.00000 -0.00001 -0.00001 1.86978 A34 1.88286 0.00000 0.00000 -0.00028 -0.00028 1.88257 A35 1.90608 0.00000 0.00000 0.00010 0.00010 1.90617 A36 2.29918 0.00000 0.00000 0.00026 0.00026 2.29944 A37 1.77895 0.00000 0.00000 0.00004 0.00004 1.77899 A38 1.94717 0.00000 0.00000 0.00013 0.00013 1.94731 A39 1.93894 0.00000 0.00000 -0.00002 -0.00002 1.93891 A40 1.87877 0.00000 0.00000 0.00001 0.00001 1.87879 A41 1.96886 0.00000 0.00000 0.00003 0.00003 1.96888 A42 1.83855 0.00000 0.00000 -0.00001 -0.00001 1.83854 A43 1.92713 0.00000 0.00000 -0.00001 -0.00001 1.92712 A44 1.90606 0.00000 0.00000 0.00001 0.00001 1.90607 A45 1.96893 0.00000 0.00000 -0.00002 -0.00002 1.96890 A46 1.93900 0.00000 0.00000 0.00000 0.00000 1.93900 A47 1.87867 0.00000 0.00000 0.00001 0.00001 1.87868 A48 1.92717 0.00000 0.00000 -0.00001 -0.00001 1.92715 A49 1.90600 0.00000 0.00000 0.00002 0.00002 1.90602 A50 1.83853 0.00000 0.00000 0.00001 0.00001 1.83854 A51 1.69690 0.00000 0.00000 -0.00008 -0.00008 1.69683 A52 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A53 1.88612 0.00000 0.00000 0.00000 0.00000 1.88612 A54 1.89749 0.00000 0.00000 -0.00006 -0.00006 1.89743 A55 1.88610 0.00000 0.00000 0.00001 0.00001 1.88611 A56 1.89734 0.00000 0.00000 0.00006 0.00006 1.89740 A57 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 D1 1.00636 0.00000 0.00000 0.00026 0.00026 1.00662 D2 -0.99942 0.00000 0.00000 0.00021 0.00021 -0.99921 D3 -1.12327 0.00000 0.00000 0.00027 0.00027 -1.12300 D4 -3.12905 0.00000 0.00000 0.00022 0.00022 -3.12883 D5 3.12242 0.00000 0.00000 0.00026 0.00026 3.12268 D6 1.11663 0.00000 0.00000 0.00021 0.00021 1.11685 D7 -2.44038 0.00000 0.00000 -0.00001 -0.00001 -2.44039 D8 1.75742 0.00000 0.00000 0.00002 0.00002 1.75743 D9 -0.28394 0.00000 0.00000 0.00010 0.00010 -0.28385 D10 1.13604 0.00000 0.00000 0.00021 0.00021 1.13624 D11 -1.81425 0.00000 0.00000 0.00026 0.00026 -1.81399 D12 1.23834 0.00000 0.00000 0.00013 0.00013 1.23847 D13 -1.71195 0.00000 0.00000 0.00019 0.00019 -1.71176 D14 2.95006 0.00000 0.00000 0.00039 0.00039 2.95045 D15 -0.00023 0.00000 0.00000 0.00045 0.00045 0.00022 D16 -0.61804 0.00000 0.00000 -0.00031 -0.00031 -0.61834 D17 2.71486 0.00000 0.00000 -0.00025 -0.00025 2.71461 D18 -1.18818 0.00000 0.00000 -0.00008 -0.00008 -1.18826 D19 0.98661 0.00000 0.00000 -0.00012 -0.00012 0.98648 D20 2.99109 0.00000 0.00000 -0.00010 -0.00010 2.99099 D21 -1.62925 0.00000 0.00000 -0.00013 -0.00013 -1.62938 D22 0.54553 0.00000 0.00000 -0.00017 -0.00017 0.54537 D23 2.55002 0.00000 0.00000 -0.00015 -0.00015 2.54987 D24 0.58840 0.00000 0.00000 0.00046 0.00046 0.58885 D25 2.76318 0.00000 0.00000 0.00042 0.00042 2.76360 D26 -1.51552 0.00000 0.00000 0.00044 0.00044 -1.51508 D27 -2.96084 0.00000 0.00000 -0.00022 -0.00022 -2.96106 D28 -0.78606 0.00000 0.00000 -0.00026 -0.00026 -0.78632 D29 1.21842 0.00000 0.00000 -0.00024 -0.00024 1.21819 D30 2.51333 0.00000 0.00000 0.00014 0.00014 2.51347 D31 -1.22332 0.00000 0.00000 -0.00088 -0.00088 -1.22420 D32 -1.89198 0.00000 0.00000 0.00009 0.00009 -1.89189 D33 2.77896 0.00000 0.00000 -0.00042 -0.00042 2.77854 D34 0.09602 0.00000 0.00000 0.00043 0.00043 0.09645 D35 0.00010 0.00000 0.00000 -0.00027 -0.00027 -0.00017 D36 1.92032 0.00000 0.00000 -0.00032 -0.00032 1.92000 D37 -1.80867 0.00000 0.00000 0.00072 0.00072 -1.80796 D38 1.80682 0.00000 0.00000 0.00053 0.00053 1.80735 D39 -2.55616 0.00000 0.00000 0.00049 0.00049 -2.55567 D40 -0.00196 0.00000 0.00000 0.00152 0.00152 -0.00044 D41 -1.91959 0.00000 0.00000 -0.00048 -0.00048 -1.92007 D42 0.00063 0.00000 0.00000 -0.00052 -0.00052 0.00010 D43 2.55482 0.00000 0.00000 0.00051 0.00051 2.55533 D44 0.39467 0.00000 0.00000 -0.00013 -0.00013 0.39454 D45 -0.44033 0.00000 0.00000 0.00040 0.00040 -0.43993 D46 -0.00052 0.00000 0.00000 0.00027 0.00027 -0.00025 D47 2.95124 0.00000 0.00000 0.00021 0.00021 2.95146 D48 -2.95208 0.00000 0.00000 0.00019 0.00019 -2.95189 D49 -0.00032 0.00000 0.00000 0.00013 0.00013 -0.00019 D50 -2.95110 0.00000 0.00000 0.00034 0.00034 -2.95076 D51 -1.13648 0.00000 0.00000 0.00017 0.00017 -1.13631 D52 -1.23877 0.00000 0.00000 0.00011 0.00011 -1.23866 D53 0.61875 0.00000 0.00000 -0.00036 -0.00036 0.61840 D54 -0.00101 0.00000 0.00000 0.00042 0.00042 -0.00059 D55 1.81361 0.00000 0.00000 0.00025 0.00025 1.81387 D56 1.71132 0.00000 0.00000 0.00019 0.00019 1.71151 D57 -2.71434 0.00000 0.00000 -0.00028 -0.00028 -2.71462 D58 0.99924 0.00000 0.00000 0.00024 0.00024 0.99948 D59 -1.00665 0.00000 0.00000 0.00022 0.00022 -1.00643 D60 3.12883 0.00000 0.00000 0.00024 0.00024 3.12907 D61 1.12294 0.00000 0.00000 0.00022 0.00022 1.12316 D62 -1.11692 0.00000 0.00000 0.00022 0.00022 -1.11669 D63 -3.12281 0.00000 0.00000 0.00020 0.00020 -3.12261 D64 -2.76313 0.00000 0.00000 0.00052 0.00052 -2.76261 D65 1.51552 0.00000 0.00000 0.00054 0.00054 1.51606 D66 -0.58849 0.00000 0.00000 0.00050 0.00050 -0.58799 D67 0.78782 0.00000 0.00000 -0.00016 -0.00016 0.78767 D68 -1.21671 0.00000 0.00000 -0.00014 -0.00014 -1.21685 D69 2.96245 0.00000 0.00000 -0.00017 -0.00017 2.96228 D70 -0.98513 0.00000 0.00000 -0.00008 -0.00008 -0.98522 D71 -2.98967 0.00000 0.00000 -0.00006 -0.00006 -2.98973 D72 1.18950 0.00000 0.00000 -0.00010 -0.00010 1.18940 D73 -0.54390 0.00000 0.00000 -0.00011 -0.00011 -0.54401 D74 -2.54843 0.00000 0.00000 -0.00009 -0.00009 -2.54852 D75 1.63074 0.00000 0.00000 -0.00012 -0.00012 1.63061 D76 -0.09702 0.00000 0.00000 0.00041 0.00041 -0.09661 D77 1.89173 0.00000 0.00000 0.00015 0.00015 1.89188 D78 -2.77777 0.00000 0.00000 -0.00045 -0.00045 -2.77822 D79 0.15286 0.00000 0.00000 -0.00014 -0.00014 0.15272 D80 2.17571 0.00000 0.00000 -0.00014 -0.00014 2.17557 D81 -1.88871 0.00000 0.00000 -0.00018 -0.00018 -1.88889 D82 -0.15249 0.00000 0.00000 -0.00017 -0.00017 -0.15266 D83 -2.17535 0.00000 0.00000 -0.00017 -0.00017 -2.17552 D84 1.88918 0.00000 0.00000 -0.00021 -0.00021 1.88897 D85 -0.00005 0.00000 0.00000 -0.00054 -0.00054 -0.00060 D86 -2.18129 0.00000 0.00000 -0.00051 -0.00051 -2.18180 D87 2.08816 0.00000 0.00000 -0.00053 -0.00053 2.08762 D88 2.18102 0.00000 0.00000 -0.00056 -0.00056 2.18046 D89 -0.00022 0.00000 0.00000 -0.00053 -0.00053 -0.00075 D90 -2.01396 0.00000 0.00000 -0.00055 -0.00055 -2.01451 D91 -2.08839 0.00000 0.00000 -0.00058 -0.00058 -2.08897 D92 2.01356 0.00000 0.00000 -0.00055 -0.00055 2.01301 D93 -0.00018 0.00000 0.00000 -0.00057 -0.00057 -0.00075 D94 -0.55648 0.00000 0.00000 0.00025 0.00025 -0.55623 D95 1.64169 0.00000 0.00000 0.00021 0.00021 1.64190 D96 -2.58581 0.00000 0.00000 0.00024 0.00024 -2.58558 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001176 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-2.616885D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1432 -DE/DX = 0.0 ! ! R2 R(1,3) 2.36 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3883 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0892 -DE/DX = 0.0 ! ! R5 R(1,18) 1.51 -DE/DX = 0.0 ! ! R6 R(2,3) 1.0732 -DE/DX = 0.0 ! ! R7 R(2,12) 1.4113 -DE/DX = 0.0 ! ! R8 R(2,13) 1.3994 -DE/DX = 0.0 ! ! R9 R(3,19) 2.3299 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4079 -DE/DX = 0.0 ! ! R11 R(4,6) 1.3884 -DE/DX = 0.0 ! ! R12 R(4,10) 1.086 -DE/DX = 0.0 ! ! R13 R(5,9) 1.086 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0893 -DE/DX = 0.0 ! ! R15 R(6,13) 2.1408 -DE/DX = 0.0 ! ! R16 R(6,14) 2.3591 -DE/DX = 0.0 ! ! R17 R(6,15) 1.5101 -DE/DX = 0.0 ! ! R18 R(11,13) 1.4116 -DE/DX = 0.0 ! ! R19 R(11,21) 1.453 -DE/DX = 0.0 ! ! R20 R(12,21) 1.4531 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0733 -DE/DX = 0.0 ! ! R22 R(15,16) 1.1057 -DE/DX = 0.0 ! ! R23 R(15,17) 1.1113 -DE/DX = 0.0 ! ! R24 R(15,18) 1.5426 -DE/DX = 0.0 ! ! R25 R(18,19) 1.1057 -DE/DX = 0.0 ! ! R26 R(18,20) 1.1113 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0972 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,5) 97.5052 -DE/DX = 0.0 ! ! A2 A(2,1,8) 98.1019 -DE/DX = 0.0 ! ! A3 A(2,1,18) 95.2291 -DE/DX = 0.0 ! ! A4 A(3,1,5) 123.9853 -DE/DX = 0.0 ! ! A5 A(3,1,8) 79.637 -DE/DX = 0.0 ! ! A6 A(3,1,18) 85.5665 -DE/DX = 0.0 ! ! A7 A(5,1,8) 120.1325 -DE/DX = 0.0 ! ! A8 A(5,1,18) 120.0102 -DE/DX = 0.0 ! ! A9 A(8,1,18) 115.5154 -DE/DX = 0.0 ! ! A10 A(1,2,12) 101.9102 -DE/DX = 0.0 ! ! A11 A(1,2,13) 107.8436 -DE/DX = 0.0 ! ! A12 A(3,2,12) 111.5812 -DE/DX = 0.0 ! ! A13 A(3,2,13) 131.774 -DE/DX = 0.0 ! ! A14 A(12,2,13) 109.2236 -DE/DX = 0.0 ! ! A15 A(1,3,19) 55.0923 -DE/DX = 0.0 ! ! A16 A(2,3,19) 101.9455 -DE/DX = 0.0 ! ! A17 A(5,4,6) 118.0409 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.1497 -DE/DX = 0.0 ! ! A19 A(6,4,10) 120.8876 -DE/DX = 0.0 ! ! A20 A(1,5,4) 118.0458 -DE/DX = 0.0 ! ! A21 A(1,5,9) 120.8898 -DE/DX = 0.0 ! ! A22 A(4,5,9) 120.1447 -DE/DX = 0.0 ! ! A23 A(4,6,7) 120.116 -DE/DX = 0.0 ! ! A24 A(4,6,13) 97.5611 -DE/DX = 0.0 ! ! A25 A(4,6,14) 124.0569 -DE/DX = 0.0 ! ! A26 A(4,6,15) 119.9996 -DE/DX = 0.0 ! ! A27 A(7,6,13) 98.1051 -DE/DX = 0.0 ! ! A28 A(7,6,14) 79.6361 -DE/DX = 0.0 ! ! A29 A(7,6,15) 115.5056 -DE/DX = 0.0 ! ! A30 A(13,6,15) 95.2586 -DE/DX = 0.0 ! ! A31 A(14,6,15) 85.5788 -DE/DX = 0.0 ! ! A32 A(13,11,21) 107.1297 -DE/DX = 0.0 ! ! A33 A(2,12,21) 107.1308 -DE/DX = 0.0 ! ! A34 A(2,13,6) 107.8798 -DE/DX = 0.0 ! ! A35 A(2,13,11) 109.2103 -DE/DX = 0.0 ! ! A36 A(2,13,14) 131.7332 -DE/DX = 0.0 ! ! A37 A(6,13,11) 101.9263 -DE/DX = 0.0 ! ! A38 A(11,13,14) 111.5648 -DE/DX = 0.0 ! ! A39 A(6,15,16) 111.0928 -DE/DX = 0.0 ! ! A40 A(6,15,17) 107.6457 -DE/DX = 0.0 ! ! A41 A(6,15,18) 112.8072 -DE/DX = 0.0 ! ! A42 A(16,15,17) 105.3413 -DE/DX = 0.0 ! ! A43 A(16,15,18) 110.4164 -DE/DX = 0.0 ! ! A44 A(17,15,18) 109.2092 -DE/DX = 0.0 ! ! A45 A(1,18,15) 112.8112 -DE/DX = 0.0 ! ! A46 A(1,18,19) 111.0965 -DE/DX = 0.0 ! ! A47 A(1,18,20) 107.6398 -DE/DX = 0.0 ! ! A48 A(15,18,19) 110.4186 -DE/DX = 0.0 ! ! A49 A(15,18,20) 109.2058 -DE/DX = 0.0 ! ! A50 A(19,18,20) 105.34 -DE/DX = 0.0 ! ! A51 A(3,19,18) 97.2254 -DE/DX = 0.0 ! ! A52 A(11,21,12) 106.4973 -DE/DX = 0.0 ! ! A53 A(11,21,22) 108.0669 -DE/DX = 0.0 ! ! A54 A(11,21,23) 108.7183 -DE/DX = 0.0 ! ! A55 A(12,21,22) 108.0658 -DE/DX = 0.0 ! ! A56 A(12,21,23) 108.7095 -DE/DX = 0.0 ! ! A57 A(22,21,23) 116.3555 -DE/DX = 0.0 ! ! D1 D(5,1,2,12) 57.6604 -DE/DX = 0.0 ! ! D2 D(5,1,2,13) -57.2627 -DE/DX = 0.0 ! ! D3 D(8,1,2,12) -64.3585 -DE/DX = 0.0 ! ! D4 D(8,1,2,13) -179.2815 -DE/DX = 0.0 ! ! D5 D(18,1,2,12) 178.9015 -DE/DX = 0.0 ! ! D6 D(18,1,2,13) 63.9785 -DE/DX = 0.0 ! ! D7 D(5,1,3,19) -139.8235 -DE/DX = 0.0 ! ! D8 D(8,1,3,19) 100.6925 -DE/DX = 0.0 ! ! D9 D(18,1,3,19) -16.2688 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 65.0902 -DE/DX = 0.0 ! ! D11 D(2,1,5,9) -103.9489 -DE/DX = 0.0 ! ! D12 D(3,1,5,4) 70.9517 -DE/DX = 0.0 ! ! D13 D(3,1,5,9) -98.0874 -DE/DX = 0.0 ! ! D14 D(8,1,5,4) 169.0258 -DE/DX = 0.0 ! ! D15 D(8,1,5,9) -0.0133 -DE/DX = 0.0 ! ! D16 D(18,1,5,4) -35.4108 -DE/DX = 0.0 ! ! D17 D(18,1,5,9) 155.5501 -DE/DX = 0.0 ! ! D18 D(2,1,18,15) -68.0777 -DE/DX = 0.0 ! ! D19 D(2,1,18,19) 56.5283 -DE/DX = 0.0 ! ! D20 D(2,1,18,20) 171.3767 -DE/DX = 0.0 ! ! D21 D(3,1,18,15) -93.3493 -DE/DX = 0.0 ! ! D22 D(3,1,18,19) 31.2567 -DE/DX = 0.0 ! ! D23 D(3,1,18,20) 146.1051 -DE/DX = 0.0 ! ! D24 D(5,1,18,15) 33.7126 -DE/DX = 0.0 ! ! D25 D(5,1,18,19) 158.3186 -DE/DX = 0.0 ! ! D26 D(5,1,18,20) -86.833 -DE/DX = 0.0 ! ! D27 D(8,1,18,15) -169.6439 -DE/DX = 0.0 ! ! D28 D(8,1,18,19) -45.0378 -DE/DX = 0.0 ! ! D29 D(8,1,18,20) 69.8106 -DE/DX = 0.0 ! ! D30 D(12,2,3,19) 144.0033 -DE/DX = 0.0 ! ! D31 D(13,2,3,19) -70.091 -DE/DX = 0.0 ! ! D32 D(1,2,12,21) -108.4022 -DE/DX = 0.0 ! ! D33 D(3,2,12,21) 159.2228 -DE/DX = 0.0 ! ! D34 D(13,2,12,21) 5.5015 -DE/DX = 0.0 ! ! D35 D(1,2,13,6) 0.0059 -DE/DX = 0.0 ! ! D36 D(1,2,13,11) 110.0261 -DE/DX = 0.0 ! ! D37 D(1,2,13,14) -103.6294 -DE/DX = 0.0 ! ! D38 D(3,2,13,6) 103.5229 -DE/DX = 0.0 ! ! D39 D(3,2,13,11) -146.4569 -DE/DX = 0.0 ! ! D40 D(3,2,13,14) -0.1124 -DE/DX = 0.0 ! ! D41 D(12,2,13,6) -109.9842 -DE/DX = 0.0 ! ! D42 D(12,2,13,11) 0.0359 -DE/DX = 0.0 ! ! D43 D(12,2,13,14) 146.3804 -DE/DX = 0.0 ! ! D44 D(1,3,19,18) 22.613 -DE/DX = 0.0 ! ! D45 D(2,3,19,18) -25.2293 -DE/DX = 0.0 ! ! D46 D(6,4,5,1) -0.03 -DE/DX = 0.0 ! ! D47 D(6,4,5,9) 169.0938 -DE/DX = 0.0 ! ! D48 D(10,4,5,1) -169.142 -DE/DX = 0.0 ! ! D49 D(10,4,5,9) -0.0181 -DE/DX = 0.0 ! ! D50 D(5,4,6,7) -169.0856 -DE/DX = 0.0 ! ! D51 D(5,4,6,13) -65.1156 -DE/DX = 0.0 ! ! D52 D(5,4,6,14) -70.9765 -DE/DX = 0.0 ! ! D53 D(5,4,6,15) 35.4519 -DE/DX = 0.0 ! ! D54 D(10,4,6,7) -0.0577 -DE/DX = 0.0 ! ! D55 D(10,4,6,13) 103.9124 -DE/DX = 0.0 ! ! D56 D(10,4,6,14) 98.0515 -DE/DX = 0.0 ! ! D57 D(10,4,6,15) -155.5202 -DE/DX = 0.0 ! ! D58 D(4,6,13,2) 57.2524 -DE/DX = 0.0 ! ! D59 D(4,6,13,11) -57.6769 -DE/DX = 0.0 ! ! D60 D(7,6,13,2) 179.2689 -DE/DX = 0.0 ! ! D61 D(7,6,13,11) 64.3396 -DE/DX = 0.0 ! ! D62 D(15,6,13,2) -63.9945 -DE/DX = 0.0 ! ! D63 D(15,6,13,11) -178.9238 -DE/DX = 0.0 ! ! D64 D(4,6,15,16) -158.3155 -DE/DX = 0.0 ! ! D65 D(4,6,15,17) 86.8331 -DE/DX = 0.0 ! ! D66 D(4,6,15,18) -33.7183 -DE/DX = 0.0 ! ! D67 D(7,6,15,16) 45.1389 -DE/DX = 0.0 ! ! D68 D(7,6,15,17) -69.7125 -DE/DX = 0.0 ! ! D69 D(7,6,15,18) 169.7361 -DE/DX = 0.0 ! ! D70 D(13,6,15,16) -56.444 -DE/DX = 0.0 ! ! D71 D(13,6,15,17) -171.2954 -DE/DX = 0.0 ! ! D72 D(13,6,15,18) 68.1533 -DE/DX = 0.0 ! ! D73 D(14,6,15,16) -31.1629 -DE/DX = 0.0 ! ! D74 D(14,6,15,17) -146.0143 -DE/DX = 0.0 ! ! D75 D(14,6,15,18) 93.4343 -DE/DX = 0.0 ! ! D76 D(21,11,13,2) -5.5588 -DE/DX = 0.0 ! ! D77 D(21,11,13,6) 108.3883 -DE/DX = 0.0 ! ! D78 D(21,11,13,14) -159.1547 -DE/DX = 0.0 ! ! D79 D(13,11,21,12) 8.7585 -DE/DX = 0.0 ! ! D80 D(13,11,21,22) 124.6589 -DE/DX = 0.0 ! ! D81 D(13,11,21,23) -108.2149 -DE/DX = 0.0 ! ! D82 D(2,12,21,11) -8.7373 -DE/DX = 0.0 ! ! D83 D(2,12,21,22) -124.6384 -DE/DX = 0.0 ! ! D84 D(2,12,21,23) 108.242 -DE/DX = 0.0 ! ! D85 D(6,15,18,1) -0.0031 -DE/DX = 0.0 ! ! D86 D(6,15,18,19) -124.9789 -DE/DX = 0.0 ! ! D87 D(6,15,18,20) 119.6425 -DE/DX = 0.0 ! ! D88 D(16,15,18,1) 124.9633 -DE/DX = 0.0 ! ! D89 D(16,15,18,19) -0.0125 -DE/DX = 0.0 ! ! D90 D(16,15,18,20) -115.3912 -DE/DX = 0.0 ! ! D91 D(17,15,18,1) -119.6558 -DE/DX = 0.0 ! ! D92 D(17,15,18,19) 115.3684 -DE/DX = 0.0 ! ! D93 D(17,15,18,20) -0.0103 -DE/DX = 0.0 ! ! D94 D(1,18,19,3) -31.8841 -DE/DX = 0.0 ! ! D95 D(15,18,19,3) 94.0621 -DE/DX = 0.0 ! ! D96 D(20,18,19,3) -148.1562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791722 0.398405 -0.024332 2 6 0 2.401489 1.057757 -1.276299 3 1 0 2.069290 0.346340 -2.007914 4 6 0 1.191929 2.453882 1.142925 5 6 0 1.188811 1.045957 1.137700 6 6 0 0.798279 3.111757 -0.014643 7 1 0 0.954231 4.185284 -0.113097 8 1 0 0.943643 -0.674809 -0.131421 9 1 0 1.653127 0.496518 1.951322 10 1 0 1.658369 2.995277 1.960683 11 8 0 3.534575 2.916848 -0.561820 12 8 0 3.530183 0.588362 -0.570874 13 6 0 2.403704 2.457100 -1.270530 14 1 0 2.074959 3.175069 -1.997432 15 6 0 -0.297408 2.532035 -0.877153 16 1 0 -0.238415 2.921244 -1.910395 17 1 0 -1.268364 2.898598 -0.479886 18 6 0 -0.301104 0.989488 -0.882583 19 1 0 -0.244186 0.607246 -1.918533 20 1 0 -1.273781 0.624848 -0.487699 21 6 0 4.189596 1.749210 0.002834 22 1 0 5.233712 1.748553 -0.334162 23 1 0 4.027930 1.745207 1.088715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.143249 0.000000 3 H 2.359976 1.073187 0.000000 4 C 2.397424 3.043821 3.890923 0.000000 5 C 1.388280 2.701503 3.340598 1.407939 0.000000 6 C 2.713377 2.894991 3.638149 1.388424 2.397486 7 H 3.791403 3.637172 4.423932 2.152171 3.387461 8 H 1.089191 2.537290 2.414757 3.387375 2.152164 9 H 2.157511 3.360442 3.983880 2.167369 1.086027 10 H 3.381583 3.845031 4.789101 1.086003 2.167403 11 O 3.762271 2.291415 3.293290 2.934021 3.448363 12 O 2.798921 1.411349 2.063461 3.447420 2.934390 13 C 2.896501 1.399357 2.260724 2.700588 3.044152 14 H 3.640011 2.260457 2.828754 3.340912 3.891970 15 C 2.542811 3.101106 3.414255 2.510966 2.911513 16 H 3.314081 3.292986 3.459066 3.403978 3.852864 17 H 3.271460 4.182199 4.470886 2.980659 3.476575 18 C 1.510047 2.731974 2.701625 2.911405 2.510892 19 H 2.169037 2.759533 2.329857 3.852923 3.403897 20 H 2.128917 3.783769 3.683034 3.476208 2.980539 21 C 3.656631 2.304694 3.241427 3.283653 3.284386 22 H 4.652973 3.063708 3.844634 4.360651 4.361334 23 H 3.677742 2.951472 3.922016 2.923707 2.924371 6 7 8 9 10 6 C 0.000000 7 H 1.089254 0.000000 8 H 3.791154 4.860139 0.000000 9 H 3.381606 4.284539 2.492628 0.000000 10 H 2.157599 2.492487 4.284538 2.498783 0.000000 11 O 2.797268 2.910062 4.449513 3.964054 3.144730 12 O 3.760348 4.447802 2.911856 3.145353 3.963044 13 C 2.140846 2.535202 3.638434 3.845463 3.359450 14 H 2.359104 2.413977 4.425317 4.790119 3.984036 15 C 1.510143 2.209890 3.518547 3.993519 3.477495 16 H 2.169079 2.500096 4.182536 4.936607 4.311440 17 H 2.129061 2.594228 4.217065 4.496207 3.812019 18 C 2.542831 3.518677 2.209870 3.477507 3.993355 19 H 3.314228 4.183080 2.499675 4.311362 4.936672 20 H 3.271380 4.216760 2.594805 3.812097 4.495666 21 C 3.654842 4.051603 4.053405 3.435042 3.434089 22 H 4.651181 4.929552 4.931376 4.428500 4.427608 23 H 3.676344 4.104383 4.105853 2.818334 2.817415 11 12 13 14 15 11 O 0.000000 12 O 2.328507 0.000000 13 C 1.411562 2.291431 0.000000 14 H 2.063526 3.292993 1.073284 0.000000 15 C 3.864144 4.303735 2.730636 2.701230 0.000000 16 H 4.006760 4.630226 2.757834 2.328884 1.105691 17 H 4.803672 5.326493 3.782079 3.682008 1.111280 18 C 4.304653 3.864819 3.101673 3.415454 1.542561 19 H 4.631843 4.007794 3.294418 3.460979 2.189090 20 H 5.327198 4.804823 4.182567 4.471798 2.177691 21 C 1.453019 1.453112 2.304772 3.241269 4.639008 22 H 2.074562 2.074629 3.063946 3.844364 5.612662 23 H 2.083364 2.083333 2.951430 3.922105 4.815837 16 17 18 19 20 16 H 0.000000 17 H 1.762856 0.000000 18 C 2.189066 2.177718 0.000000 19 H 2.314019 2.892911 1.105686 0.000000 20 H 2.893005 2.273770 1.111303 1.762856 0.000000 21 C 4.964009 5.598520 4.639776 4.965295 5.599401 22 H 5.814111 6.604606 5.613477 5.815512 6.605584 23 H 5.345973 5.642832 4.816395 5.346913 5.643441 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097857 1.865073 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991781 -1.356937 0.290068 2 6 0 0.622463 -0.698786 -0.956754 3 1 0 0.294540 -1.412824 -1.687744 4 6 0 -0.599776 0.702522 1.453082 5 6 0 -0.600758 -0.705415 1.451939 6 6 0 -0.989338 1.356439 0.291894 7 1 0 -0.834568 2.429910 0.191002 8 1 0 -0.837782 -2.430226 0.186767 9 1 0 -0.139187 -1.251788 2.269180 10 1 0 -0.137736 1.246993 2.271296 11 8 0 1.749618 1.164083 -0.242734 12 8 0 1.748760 -1.164423 -0.245034 13 6 0 0.622554 0.700570 -0.955046 14 1 0 0.295919 1.415929 -1.685464 15 6 0 -2.080366 0.772559 -0.573713 16 1 0 -2.017430 1.158857 -1.607814 17 1 0 -3.053601 1.138803 -0.181767 18 6 0 -2.081723 -0.770001 -0.574672 19 1 0 -2.019694 -1.155161 -1.609248 20 1 0 -3.055572 -1.134965 -0.182990 21 6 0 2.403910 -0.000919 0.328175 22 1 0 3.449492 -0.000974 -0.004245 23 1 0 2.237495 -0.002016 1.413345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533446 1.0814547 0.9943091 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30844 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01789 0.06114 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14882 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 1 1 C 1S 0.07841 0.34270 -0.04753 0.07304 -0.02188 2 1PX 0.01940 -0.03415 -0.01562 0.03926 -0.12769 3 1PY 0.02804 0.10658 0.00213 0.03764 -0.01304 4 1PZ -0.00054 0.01505 0.00395 0.14892 -0.11341 5 2 C 1S 0.29777 0.08208 -0.15943 -0.33991 -0.26021 6 1PX 0.13714 -0.09797 -0.12169 0.00274 -0.00109 7 1PY 0.07158 0.01755 0.11284 -0.07193 -0.05858 8 1PZ 0.09589 -0.00362 -0.07629 0.05870 0.00775 9 3 H 1S 0.07465 0.05554 -0.06661 -0.15743 -0.09775 10 4 C 1S 0.07836 0.31890 0.02240 0.34678 -0.26150 11 1PX 0.00693 -0.04184 0.00281 0.00627 -0.03260 12 1PY -0.01515 -0.05615 0.01642 -0.08284 0.05997 13 1PZ -0.03272 -0.10656 -0.01271 0.00643 -0.00081 14 5 C 1S 0.07831 0.31890 -0.02272 0.34785 -0.26045 15 1PX 0.00693 -0.04180 -0.00271 0.00623 -0.03283 16 1PY 0.01523 0.05640 0.01632 0.08207 -0.06067 17 1PZ -0.03266 -0.10644 0.01283 0.00610 -0.00140 18 6 C 1S 0.07854 0.34283 0.04725 0.07084 -0.02420 19 1PX 0.01943 -0.03433 0.01575 0.03916 -0.12758 20 1PY -0.02807 -0.10652 0.00226 -0.03798 0.01332 21 1PZ -0.00061 0.01484 -0.00398 0.14886 -0.11336 22 7 H 1S 0.02766 0.10997 0.02646 0.00849 -0.00986 23 8 H 1S 0.02761 0.10989 -0.02652 0.00951 -0.00876 24 9 H 1S 0.02533 0.09111 -0.01103 0.14502 -0.11091 25 10 H 1S 0.02535 0.09112 0.01095 0.14455 -0.11136 26 11 O 1S 0.46961 -0.14622 0.62359 0.04748 0.07274 27 1PX -0.06628 -0.03281 -0.06255 0.16034 0.15775 28 1PY -0.21014 0.05233 -0.08808 -0.04685 -0.05164 29 1PZ -0.02430 -0.00928 -0.02666 0.13810 0.10540 30 12 O 1S 0.46998 -0.14688 -0.62326 0.04719 0.07232 31 1PX -0.06620 -0.03272 0.06258 0.16016 0.15752 32 1PY 0.21029 -0.05237 -0.08791 0.04637 0.05120 33 1PZ -0.02398 -0.00932 0.02664 0.13812 0.10541 34 13 C 1S 0.29767 0.08244 0.15949 -0.34028 -0.26061 35 1PX 0.13701 -0.09791 0.12187 0.00293 -0.00089 36 1PY -0.07191 -0.01728 0.11249 0.07153 0.05828 37 1PZ 0.09560 -0.00351 0.07648 0.05893 0.00786 38 14 H 1S 0.07465 0.05567 0.06659 -0.15781 -0.09810 39 15 C 1S 0.05198 0.35858 0.01614 -0.16288 0.36070 40 1PX 0.01964 0.06173 0.00805 0.01074 -0.05289 41 1PY -0.00820 -0.05608 0.01029 0.02707 -0.06918 42 1PZ 0.00952 0.05331 0.00310 0.05518 -0.03096 43 16 H 1S 0.02107 0.13603 0.00908 -0.10013 0.16226 44 17 H 1S 0.01688 0.13862 0.00619 -0.06391 0.16904 45 18 C 1S 0.05195 0.35851 -0.01658 -0.16172 0.36198 46 1PX 0.01962 0.06180 -0.00808 0.01104 -0.05242 47 1PY 0.00817 0.05595 0.01022 -0.02784 0.06855 48 1PZ 0.00953 0.05338 -0.00314 0.05537 -0.03062 49 19 H 1S 0.02105 0.13598 -0.00925 -0.09956 0.16289 50 20 H 1S 0.01688 0.13860 -0.00637 -0.06338 0.16963 51 21 C 1S 0.32743 -0.12254 0.00031 0.32580 0.30499 52 1PX -0.15187 0.02441 0.00001 0.02602 0.03262 53 1PY 0.00012 0.00007 0.24857 0.00007 0.00014 54 1PZ -0.11810 0.03799 0.00018 0.03216 0.00050 55 22 H 1S 0.09841 -0.04772 0.00011 0.15051 0.14911 56 23 H 1S 0.10656 -0.03309 0.00010 0.16312 0.12537 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 1 1 C 1S -0.45030 -0.01714 -0.08723 0.05567 0.36691 2 1PX 0.02323 0.03105 0.02972 0.18352 0.01683 3 1PY 0.01794 0.00420 -0.00652 0.00309 -0.13520 4 1PZ -0.01938 -0.02962 -0.10383 0.23225 -0.02738 5 2 C 1S -0.08460 0.24791 0.34489 0.06162 -0.04172 6 1PX 0.05060 -0.12909 0.02458 0.01347 -0.06109 7 1PY 0.05922 0.21379 -0.23450 -0.04152 -0.08108 8 1PZ -0.00306 -0.09935 -0.04266 0.01734 0.03644 9 3 H 1S -0.07543 0.10067 0.25997 0.02607 0.01437 10 4 C 1S 0.22654 -0.04037 0.13078 -0.27361 -0.19908 11 1PX -0.03151 0.01988 -0.01653 -0.02384 -0.07285 12 1PY 0.16132 0.00327 0.08791 -0.18287 0.22248 13 1PZ -0.09470 -0.00554 -0.01002 0.01476 -0.21585 14 5 C 1S -0.22639 -0.04006 -0.13021 0.27374 -0.19910 15 1PX 0.03171 0.01982 0.01676 0.02359 -0.07317 16 1PY 0.16118 -0.00352 0.08844 -0.18276 -0.22202 17 1PZ 0.09500 -0.00562 0.01058 -0.01488 -0.21622 18 6 C 1S 0.45047 -0.01753 0.08631 -0.05600 0.36699 19 1PX -0.02366 0.03111 -0.02997 -0.18349 0.01675 20 1PY 0.01793 -0.00429 -0.00711 0.00363 0.13521 21 1PZ 0.01950 -0.02982 0.10404 -0.23220 -0.02707 22 7 H 1S 0.21566 -0.00759 0.02274 -0.02664 0.25164 23 8 H 1S -0.21564 -0.00735 -0.02341 0.02642 0.25167 24 9 H 1S -0.10199 -0.01387 -0.07680 0.17639 -0.13887 25 10 H 1S 0.10208 -0.01403 0.07711 -0.17630 -0.13884 26 11 O 1S -0.09217 -0.37017 0.11776 0.03485 0.03698 27 1PX -0.05289 0.09846 0.30253 0.08128 0.01481 28 1PY 0.02176 -0.16926 -0.06482 -0.01494 0.03674 29 1PZ -0.02321 0.07975 0.23226 0.04211 0.03715 30 12 O 1S 0.09239 -0.36992 -0.11813 -0.03468 0.03676 31 1PX 0.05452 0.09862 -0.30258 -0.08114 0.01392 32 1PY 0.02218 0.16910 -0.06404 -0.01486 -0.03702 33 1PZ 0.02460 0.08020 -0.23251 -0.04223 0.03633 34 13 C 1S 0.08186 0.24795 -0.34463 -0.06166 -0.04253 35 1PX -0.05089 -0.12913 -0.02478 -0.01352 -0.06132 36 1PY 0.05984 -0.21349 -0.23474 -0.04141 0.08046 37 1PZ 0.00358 -0.09985 0.04213 -0.01763 0.03680 38 14 H 1S 0.07425 0.10070 -0.25986 -0.02597 0.01368 39 15 C 1S 0.24983 -0.05808 0.01017 0.35341 -0.14460 40 1PX 0.06399 0.03203 -0.00637 -0.02906 0.16673 41 1PY 0.14698 0.00944 0.00629 0.19062 0.15099 42 1PZ 0.05261 -0.01776 0.03323 -0.03591 0.11420 43 16 H 1S 0.11808 -0.01047 -0.01804 0.21525 -0.09222 44 17 H 1S 0.11749 -0.04291 0.01551 0.19986 -0.09829 45 18 C 1S -0.24896 -0.05792 -0.00977 -0.35324 -0.14482 46 1PX -0.06393 0.03201 0.00601 0.02925 0.16653 47 1PY 0.14732 -0.00957 0.00675 0.19066 -0.15130 48 1PZ -0.05233 -0.01768 -0.03340 0.03602 0.11393 49 19 H 1S -0.11780 -0.01044 0.01821 -0.21513 -0.09230 50 20 H 1S -0.11702 -0.04281 -0.01526 -0.19975 -0.09846 51 21 C 1S 0.00169 0.44577 0.00010 -0.00001 0.03931 52 1PX 0.00017 0.09702 0.00015 0.00006 0.02293 53 1PY -0.06681 -0.00024 0.28199 0.06819 0.00040 54 1PZ 0.00009 0.08246 0.00030 0.00001 0.01775 55 22 H 1S 0.00081 0.23733 0.00007 0.00003 0.02863 56 23 H 1S 0.00081 0.23521 0.00006 -0.00005 0.01923 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 1 1 C 1S -0.01963 0.00392 -0.05550 -0.21926 -0.01724 2 1PX 0.04705 0.08945 0.03975 -0.04689 -0.05514 3 1PY -0.14464 -0.18809 0.24674 0.16924 0.00438 4 1PZ -0.05197 -0.04206 -0.07070 0.13993 0.12708 5 2 C 1S 0.06104 -0.01203 0.03050 -0.04218 0.04351 6 1PX -0.09797 -0.01024 -0.16214 0.12407 0.17845 7 1PY -0.25538 -0.00619 -0.10673 0.03067 -0.14752 8 1PZ -0.21805 0.18946 0.04892 0.05858 0.02722 9 3 H 1S 0.25943 -0.07168 0.07379 -0.09689 0.02717 10 4 C 1S 0.05638 -0.00360 -0.03842 -0.21859 -0.01556 11 1PX 0.08939 0.15553 -0.01936 -0.04443 -0.08013 12 1PY 0.03094 0.11654 -0.17268 -0.12256 0.05500 13 1PZ 0.16904 0.13715 -0.17133 -0.14087 -0.04025 14 5 C 1S 0.05638 -0.00344 -0.03795 0.21858 -0.01544 15 1PX 0.08938 0.15539 -0.01913 0.04426 -0.08024 16 1PY -0.03132 -0.11709 0.17270 -0.12305 -0.05485 17 1PZ 0.16895 0.13701 -0.17082 0.14091 -0.04041 18 6 C 1S -0.01957 0.00391 -0.05511 0.21928 -0.01729 19 1PX 0.04735 0.08978 0.03968 0.04697 -0.05522 20 1PY 0.14480 0.18794 -0.24641 0.16966 -0.00407 21 1PZ -0.05176 -0.04182 -0.07151 -0.13946 0.12710 22 7 H 1S 0.09554 0.13320 -0.17525 0.23896 -0.02333 23 8 H 1S 0.09542 0.13329 -0.17560 -0.23889 -0.02367 24 9 H 1S 0.14207 0.14875 -0.16069 0.23341 -0.03041 25 10 H 1S 0.14207 0.14859 -0.16113 -0.23324 -0.03042 26 11 O 1S 0.14879 -0.07000 0.10817 -0.02506 -0.07288 27 1PX 0.08788 -0.24890 -0.10142 0.14142 -0.24267 28 1PY 0.26456 -0.04503 0.20113 -0.04082 0.08622 29 1PZ -0.05503 0.19887 0.18935 0.12594 -0.14532 30 12 O 1S 0.14882 -0.06998 0.10821 0.02470 -0.07315 31 1PX 0.08773 -0.24903 -0.10161 -0.14148 -0.24182 32 1PY -0.26459 0.04477 -0.20157 -0.04011 -0.08539 33 1PZ -0.05558 0.19876 0.18899 -0.12644 -0.14502 34 13 C 1S 0.06104 -0.01203 0.03063 0.04212 0.04306 35 1PX -0.09782 -0.01028 -0.16206 -0.12381 0.17922 36 1PY 0.25588 0.00576 0.10664 0.03094 0.14715 37 1PZ -0.21754 0.18953 0.04923 -0.05820 0.02801 38 14 H 1S 0.25944 -0.07181 0.07366 0.09661 0.02651 39 15 C 1S -0.00602 0.01754 -0.00537 -0.17285 0.00367 40 1PX -0.00569 -0.06959 0.17215 0.17800 -0.25769 41 1PY 0.06734 0.07319 -0.13862 -0.06664 -0.01829 42 1PZ -0.14636 -0.15181 -0.00258 0.06955 0.26323 43 16 H 1S 0.11119 0.11452 -0.02563 -0.13301 -0.18418 44 17 H 1S -0.01665 0.03095 -0.13490 -0.18338 0.21561 45 18 C 1S -0.00578 0.01752 -0.00504 0.17285 0.00359 46 1PX -0.00590 -0.06970 0.17203 -0.17866 -0.25739 47 1PY -0.06726 -0.07287 0.13819 -0.06641 0.01849 48 1PZ -0.14646 -0.15194 -0.00242 -0.06928 0.26321 49 19 H 1S 0.11131 0.11455 -0.02548 0.13283 -0.18415 50 20 H 1S -0.01648 0.03089 -0.13450 0.18381 0.21540 51 21 C 1S 0.09629 0.00948 0.03685 0.00005 0.12411 52 1PX 0.26675 -0.28873 -0.05814 0.00024 0.19090 53 1PY -0.00017 -0.00014 -0.00029 0.16700 -0.00086 54 1PZ 0.09174 0.34008 0.35272 -0.00013 0.27746 55 22 H 1S 0.19928 -0.24039 -0.08239 0.00020 0.13925 56 23 H 1S 0.09473 0.25505 0.25132 -0.00021 0.23566 16 17 18 19 20 O O O O O Eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 1 1 C 1S 0.12091 0.01399 -0.01829 0.07807 0.01528 2 1PX -0.05752 0.08529 0.27320 -0.11032 -0.04685 3 1PY -0.06443 0.03476 0.03032 0.41158 0.01814 4 1PZ 0.00090 -0.04455 0.29783 0.10012 -0.10265 5 2 C 1S -0.18095 -0.06126 0.02375 0.06206 0.04944 6 1PX 0.19547 0.18854 -0.07539 -0.00094 -0.04450 7 1PY 0.11091 -0.14537 0.07103 -0.01605 0.28098 8 1PZ 0.22558 0.20747 0.01179 -0.01512 0.16322 9 3 H 1S -0.30402 -0.09490 -0.01378 0.03496 -0.18936 10 4 C 1S 0.09959 0.00542 0.00221 -0.02623 -0.04441 11 1PX 0.06426 0.04395 0.01823 0.14510 0.11486 12 1PY 0.05455 -0.05103 0.29091 0.02108 0.18242 13 1PZ 0.09880 -0.07311 -0.24661 0.24988 0.18595 14 5 C 1S -0.09956 0.00563 0.00208 0.02671 -0.04407 15 1PX -0.06432 0.04421 0.01772 -0.14674 0.11281 16 1PY 0.05526 0.05096 -0.29049 0.02263 -0.18262 17 1PZ -0.09874 -0.07270 -0.24704 -0.25176 0.18253 18 6 C 1S -0.12095 0.01427 -0.01831 -0.07822 0.01433 19 1PX 0.05732 0.08509 0.27315 0.11139 -0.04537 20 1PY -0.06475 -0.03486 -0.03159 0.41153 -0.01293 21 1PZ -0.00127 -0.04445 0.29778 -0.09772 -0.10401 22 7 H 1S -0.09707 -0.00475 -0.02665 0.28392 -0.00392 23 8 H 1S 0.09687 -0.00477 -0.02635 -0.28408 -0.00737 24 9 H 1S -0.14118 -0.04133 -0.02455 -0.18136 0.18389 25 10 H 1S 0.14098 -0.04173 -0.02446 0.17964 0.18611 26 11 O 1S -0.07591 -0.13696 0.04693 0.04344 0.09188 27 1PX 0.26841 -0.22141 0.06222 -0.01495 -0.01131 28 1PY -0.11741 -0.07327 0.07388 0.12474 0.22047 29 1PZ 0.16553 -0.25093 0.05374 0.01565 0.01380 30 12 O 1S 0.07543 -0.13726 0.04721 -0.04494 0.09104 31 1PX -0.26961 -0.22057 0.06199 0.01523 -0.01153 32 1PY -0.11713 0.07435 -0.07454 0.12839 -0.21816 33 1PZ -0.16668 -0.25070 0.05333 -0.01556 0.01336 34 13 C 1S 0.18089 -0.06158 0.02408 -0.06288 0.04855 35 1PX -0.19444 0.18886 -0.07558 0.00161 -0.04476 36 1PY 0.11207 0.14465 -0.07091 -0.01178 -0.28149 37 1PZ -0.22491 0.20840 0.01155 0.01264 0.16277 38 14 H 1S 0.30381 -0.09559 -0.01351 -0.03213 -0.18987 39 15 C 1S 0.03415 0.01710 -0.01053 -0.03517 0.05835 40 1PX -0.03123 0.17933 -0.21829 -0.07796 0.14339 41 1PY 0.00632 -0.04690 -0.24517 0.01470 -0.19107 42 1PZ -0.10693 -0.24137 -0.20761 -0.22455 0.14624 43 16 H 1S 0.09823 0.15916 0.06640 0.13910 -0.12581 44 17 H 1S 0.01168 -0.17560 0.02266 -0.02200 -0.07037 45 18 C 1S -0.03414 0.01707 -0.01053 0.03464 0.05875 46 1PX 0.03136 0.17946 -0.21800 0.07704 0.14454 47 1PY 0.00604 0.04690 0.24577 0.01319 0.19079 48 1PZ 0.10718 -0.24164 -0.20729 0.22244 0.14944 49 19 H 1S -0.09836 0.15939 0.06640 -0.13752 -0.12769 50 20 H 1S -0.01167 -0.17575 0.02273 0.02206 -0.06994 51 21 C 1S 0.00024 0.09145 -0.02494 0.00038 -0.05312 52 1PX 0.00068 0.28159 0.06760 -0.00241 0.29739 53 1PY 0.32443 -0.00045 0.00031 -0.07700 -0.00082 54 1PZ 0.00078 -0.06250 -0.04604 -0.00061 0.05257 55 22 H 1S 0.00042 0.25978 0.04670 -0.00146 0.18385 56 23 H 1S 0.00038 -0.02238 -0.05662 0.00005 -0.01618 21 22 23 24 25 O O O O O Eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 1 1 C 1S -0.00720 -0.01258 -0.01467 0.01400 0.04037 2 1PX 0.03149 0.06063 -0.11544 -0.18221 -0.03788 3 1PY -0.05161 -0.05033 -0.18573 0.04092 0.08158 4 1PZ -0.01985 -0.02870 0.07605 0.16949 -0.09273 5 2 C 1S 0.04746 0.07278 0.02483 -0.01917 -0.03870 6 1PX -0.05772 0.09373 0.12918 0.22110 0.11233 7 1PY 0.25283 0.03009 0.00679 0.20325 0.05481 8 1PZ 0.13534 0.18849 -0.12710 -0.19601 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0.00038 -0.01343 -0.00002 0.00048 54 1PZ 0.00000 -0.20633 -0.00036 0.02599 -0.53193 55 22 H 1S -0.00002 0.56721 0.00093 -0.04905 -0.46778 56 23 H 1S -0.00003 0.48363 0.00082 -0.06128 0.56002 46 47 48 49 50 V V V V V Eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 1 1 C 1S 0.31173 0.02421 -0.00964 0.18423 -0.16714 2 1PX 0.00176 -0.01482 0.00103 0.07850 -0.06423 3 1PY 0.18268 0.11979 0.00220 0.00106 0.27472 4 1PZ 0.23133 0.02757 -0.04075 0.06904 0.05578 5 2 C 1S 0.06854 -0.28556 -0.11135 0.02843 0.08282 6 1PX 0.00133 0.06109 0.12055 -0.01823 -0.01286 7 1PY -0.06509 0.25807 0.34413 -0.07840 -0.08387 8 1PZ -0.05035 0.16837 0.28812 -0.09642 -0.04699 9 3 H 1S -0.11070 0.47068 0.47498 -0.13094 -0.14688 10 4 C 1S -0.14104 -0.05471 0.01873 0.25201 -0.14998 11 1PX 0.15539 0.01352 0.01521 -0.00739 -0.04164 12 1PY -0.09680 -0.02315 -0.07327 -0.08711 -0.08082 13 1PZ 0.34758 0.04999 0.00827 -0.10968 -0.09652 14 5 C 1S -0.14036 -0.05409 -0.02056 -0.25241 -0.15044 15 1PX 0.15570 0.01416 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0.00144 0.06460 -0.11806 0.01796 -0.01284 36 1PY 0.06533 -0.26957 0.33586 -0.07792 0.08417 37 1PZ -0.05064 0.17805 -0.28173 0.09595 -0.04703 38 14 H 1S -0.11105 0.48670 -0.45886 0.12981 -0.14723 39 15 C 1S -0.06466 -0.10370 0.05479 0.07708 -0.17674 40 1PX 0.03236 0.05353 0.05874 0.19830 0.10632 41 1PY -0.03031 -0.04909 0.01326 0.02280 -0.07128 42 1PZ -0.19379 -0.05431 -0.12693 -0.30423 0.01584 43 16 H 1S -0.11475 0.00324 -0.13989 -0.35351 0.13622 44 17 H 1S 0.15598 0.14784 0.05371 0.21463 0.20094 45 18 C 1S -0.06476 -0.10187 -0.05838 -0.07721 -0.17690 46 1PX 0.03219 0.05510 -0.05692 -0.19821 0.10770 47 1PY 0.03047 0.04862 0.01490 0.02277 0.07121 48 1PZ -0.19362 -0.05787 0.12538 0.30436 0.01426 49 19 H 1S -0.11458 -0.00075 0.14032 0.35371 0.13487 50 20 H 1S 0.15582 0.14901 -0.04881 -0.21460 0.20268 51 21 C 1S -0.03178 0.07607 0.00124 -0.00008 -0.01211 52 1PX 0.00824 -0.01284 -0.00029 0.00003 0.00097 53 1PY 0.00000 0.00110 -0.06354 0.01200 -0.00006 54 1PZ -0.01524 -0.03000 -0.00055 0.00008 0.02884 55 22 H 1S 0.00810 -0.04004 -0.00060 0.00004 0.01182 56 23 H 1S 0.03522 -0.02377 -0.00040 -0.00001 -0.02316 51 52 53 54 55 V V V V V Eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 1 1 C 1S -0.28373 -0.16808 0.06222 -0.20122 0.11961 2 1PX -0.03055 0.03765 0.07982 -0.03061 0.11830 3 1PY 0.01576 0.23307 0.07745 0.28187 -0.07944 4 1PZ -0.17179 0.07492 0.13995 0.02140 0.18106 5 2 C 1S 0.02115 -0.01835 -0.02277 0.00299 -0.01989 6 1PX -0.02981 -0.00651 0.00793 -0.01244 -0.00018 7 1PY -0.04325 0.01636 0.03877 -0.02325 0.01874 8 1PZ -0.03096 0.00901 0.02852 -0.00088 0.00417 9 3 H 1S -0.07093 0.03488 0.07034 -0.02578 0.03618 10 4 C 1S -0.30093 0.02618 0.21107 0.27811 -0.31119 11 1PX 0.02896 0.02394 0.00501 0.08558 -0.08552 12 1PY -0.04584 0.04518 -0.02838 -0.18410 -0.24863 13 1PZ 0.12351 0.06978 -0.07174 0.16985 -0.09904 14 5 C 1S 0.30055 0.02732 -0.21092 -0.27984 -0.30971 15 1PX -0.02939 0.02410 -0.00484 -0.08628 -0.08682 16 1PY -0.04544 -0.04465 -0.02868 -0.18239 0.25232 17 1PZ -0.12435 0.06971 0.07210 -0.17060 -0.10152 18 6 C 1S 0.28248 -0.16824 -0.06262 0.20142 0.11925 19 1PX 0.03010 0.03764 -0.07958 0.03149 0.11755 20 1PY 0.01446 -0.23409 0.07702 0.28167 0.07477 21 1PZ 0.17196 0.07475 -0.13958 -0.01961 0.18196 22 7 H 1S -0.21797 0.32357 -0.02696 -0.35920 -0.13869 23 8 H 1S 0.21981 0.32281 0.02792 0.35935 -0.14238 24 9 H 1S -0.16335 -0.10129 0.09588 0.26000 0.41238 25 10 H 1S 0.16445 -0.10067 -0.09645 -0.25784 0.40959 26 11 O 1S -0.00405 0.00142 0.00121 -0.00009 0.00159 27 1PX -0.00101 -0.00411 0.00379 -0.00611 -0.00541 28 1PY 0.00839 -0.00190 -0.00330 0.00527 0.00098 29 1PZ -0.00064 -0.00574 0.00625 0.00133 -0.00656 30 12 O 1S 0.00405 0.00141 -0.00122 0.00010 0.00158 31 1PX 0.00114 -0.00411 -0.00379 0.00607 -0.00543 32 1PY 0.00848 0.00187 -0.00330 0.00526 -0.00101 33 1PZ 0.00072 -0.00571 -0.00626 -0.00136 -0.00657 34 13 C 1S -0.02068 -0.01842 0.02270 -0.00312 -0.01988 35 1PX 0.02968 -0.00663 -0.00786 0.01241 -0.00026 36 1PY -0.04286 -0.01626 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0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.993797 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.825357 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.264615 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.870733 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857823 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264493 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870739 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857821 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786551 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871904 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873671 Mulliken charges: 1 1 C -0.096899 2 C 0.006075 3 H 0.174696 4 C -0.174693 5 C -0.174244 6 C -0.096418 7 H 0.132047 8 H 0.132072 9 H 0.143296 10 H 0.143327 11 O -0.425994 12 O -0.425761 13 C 0.006203 14 H 0.174643 15 C -0.264615 16 H 0.129267 17 H 0.142177 18 C -0.264493 19 H 0.129261 20 H 0.142179 21 C 0.213449 22 H 0.128096 23 H 0.126329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035173 2 C 0.180771 4 C -0.031366 5 C -0.030948 6 C 0.035629 11 O -0.425994 12 O -0.425761 13 C 0.180846 15 C 0.006829 18 C 0.006947 21 C 0.467874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1533 Y= 0.0007 Z= -0.8204 Tot= 1.4153 N-N= 3.821425896110D+02 E-N=-6.880777884287D+02 KE=-3.752893042903D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023685 2 O -1.086768 -1.118407 3 O -1.057415 -0.868342 4 O -0.964276 -0.969608 5 O -0.953676 -0.967482 6 O -0.944922 -0.984034 7 O -0.867808 -0.803184 8 O -0.801064 -0.735990 9 O -0.787716 -0.817664 10 O -0.765504 -0.794925 11 O -0.658265 -0.633347 12 O -0.634239 -0.606766 13 O -0.621554 -0.602763 14 O -0.602478 -0.640961 15 O -0.583668 -0.555586 16 O -0.567806 -0.543466 17 O -0.552641 -0.507343 18 O -0.528806 -0.499505 19 O -0.502934 -0.527585 20 O -0.499279 -0.494001 21 O -0.493851 -0.487796 22 O -0.486209 -0.342748 23 O -0.463796 -0.415811 24 O -0.461719 -0.470798 25 O -0.443939 -0.403951 26 O -0.429387 -0.448085 27 O -0.423917 -0.445391 28 O -0.388792 -0.382058 29 O -0.308444 -0.370844 30 O -0.298954 -0.302337 31 V 0.016317 -0.300338 32 V 0.017889 -0.285268 33 V 0.061143 -0.190744 34 V 0.083465 -0.151133 35 V 0.089342 -0.257397 36 V 0.113459 -0.133735 37 V 0.143965 -0.214547 38 V 0.148817 -0.227469 39 V 0.162428 -0.159868 40 V 0.168107 -0.154089 41 V 0.173746 -0.219008 42 V 0.184888 -0.270749 43 V 0.185584 -0.196645 44 V 0.188629 -0.267241 45 V 0.192294 -0.245692 46 V 0.199761 -0.226007 47 V 0.207498 -0.259816 48 V 0.208363 -0.240239 49 V 0.212163 -0.257049 50 V 0.217984 -0.270276 51 V 0.219139 -0.261654 52 V 0.227083 -0.263244 53 V 0.230032 -0.261826 54 V 0.236029 -0.243493 55 V 0.239533 -0.246722 56 V 0.241073 -0.215537 Total kinetic energy from orbitals=-3.752893042903D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C9H12O2|XZ9215|22-Jan-2018 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne pop=full gfprint||Title Card Required||0,1|C,0.7917223334,0.3984052 198,-0.0243321646|C,2.4014890759,1.0577569179,-1.2762990196|H,2.069289 5929,0.3463404334,-2.0079144972|C,1.1919288667,2.4538824837,1.14292467 28|C,1.1888113814,1.0459569787,1.1377000473|C,0.7982789424,3.11175715, -0.0146430278|H,0.9542306517,4.1852839173,-0.1130968011|H,0.9436434861 ,-0.6748087026,-0.1314213015|H,1.6531273069,0.4965177367,1.951322132|H ,1.6583685675,2.9952772137,1.96068313|O,3.5345749577,2.9168475096,-0.5 61820047|O,3.5301834179,0.5883617719,-0.5708740302|C,2.4037043821,2.45 70998211,-1.2705304763|H,2.0749587182,3.1750692893,-1.9974316403|C,-0. 2974083492,2.5320349378,-0.8771532857|H,-0.2384147463,2.9212443989,-1. 9103947258|H,-1.2683635092,2.8985981073,-0.4798863234|C,-0.3011040791, 0.989487891,-0.8825830005|H,-0.2441864366,0.607246457,-1.9185333393|H, -1.2737807484,0.6248482137,-0.4876992728|C,4.1895955351,1.749209812,0. 002833772|H,5.2337115245,1.7485525653,-0.3341616891|H,4.0279302085,1.7 452065765,1.0887148882||Version=EM64W-G09RevD.01|State=1-A|HF=-0.00615 37|RMSD=3.705e-009|RMSF=6.195e-006|Dipole=-0.4551567,0.0019005,-0.3207 804|PG=C01 [X(C9H12O2)]||@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 2 minutes 17.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 18:45:37 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\computaional year 3\exercise 2\TS pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7917223334,0.3984052198,-0.0243321646 C,0,2.4014890759,1.0577569179,-1.2762990196 H,0,2.0692895929,0.3463404334,-2.0079144972 C,0,1.1919288667,2.4538824837,1.1429246728 C,0,1.1888113814,1.0459569787,1.1377000473 C,0,0.7982789424,3.11175715,-0.0146430278 H,0,0.9542306517,4.1852839173,-0.1130968011 H,0,0.9436434861,-0.6748087026,-0.1314213015 H,0,1.6531273069,0.4965177367,1.951322132 H,0,1.6583685675,2.9952772137,1.96068313 O,0,3.5345749577,2.9168475096,-0.561820047 O,0,3.5301834179,0.5883617719,-0.5708740302 C,0,2.4037043821,2.4570998211,-1.2705304763 H,0,2.0749587182,3.1750692893,-1.9974316403 C,0,-0.2974083492,2.5320349378,-0.8771532857 H,0,-0.2384147463,2.9212443989,-1.9103947258 H,0,-1.2683635092,2.8985981073,-0.4798863234 C,0,-0.3011040791,0.989487891,-0.8825830005 H,0,-0.2441864366,0.607246457,-1.9185333393 H,0,-1.2737807484,0.6248482137,-0.4876992728 C,0,4.1895955351,1.749209812,0.002833772 H,0,5.2337115245,1.7485525653,-0.3341616891 H,0,4.0279302085,1.7452065765,1.0887148882 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1432 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.36 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3883 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0892 calculate D2E/DX2 analytically ! ! R5 R(1,18) 1.51 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.0732 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.4113 calculate D2E/DX2 analytically ! ! R8 R(2,13) 1.3994 calculate D2E/DX2 analytically ! ! R9 R(3,19) 2.3299 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4079 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.3884 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.086 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.086 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0893 calculate D2E/DX2 analytically ! ! R15 R(6,13) 2.1408 calculate D2E/DX2 analytically ! ! R16 R(6,14) 2.3591 calculate D2E/DX2 analytically ! ! R17 R(6,15) 1.5101 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.4116 calculate D2E/DX2 analytically ! ! R19 R(11,21) 1.453 calculate D2E/DX2 analytically ! ! R20 R(12,21) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.0733 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.1057 calculate D2E/DX2 analytically ! ! R23 R(15,17) 1.1113 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.5426 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.1057 calculate D2E/DX2 analytically ! ! R26 R(18,20) 1.1113 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 97.5052 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 98.1019 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 95.2291 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 123.9853 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 79.637 calculate D2E/DX2 analytically ! ! A6 A(3,1,18) 85.5665 calculate D2E/DX2 analytically ! ! A7 A(5,1,8) 120.1325 calculate D2E/DX2 analytically ! ! A8 A(5,1,18) 120.0102 calculate D2E/DX2 analytically ! ! A9 A(8,1,18) 115.5154 calculate D2E/DX2 analytically ! ! A10 A(1,2,12) 101.9102 calculate D2E/DX2 analytically ! ! A11 A(1,2,13) 107.8436 calculate D2E/DX2 analytically ! ! A12 A(3,2,12) 111.5812 calculate D2E/DX2 analytically ! ! A13 A(3,2,13) 131.774 calculate D2E/DX2 analytically ! ! A14 A(12,2,13) 109.2236 calculate D2E/DX2 analytically ! ! A15 A(1,3,19) 55.0923 calculate D2E/DX2 analytically ! ! A16 A(2,3,19) 101.9455 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 118.0409 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.1497 calculate D2E/DX2 analytically ! ! A19 A(6,4,10) 120.8876 calculate D2E/DX2 analytically ! ! A20 A(1,5,4) 118.0458 calculate D2E/DX2 analytically ! ! A21 A(1,5,9) 120.8898 calculate D2E/DX2 analytically ! ! A22 A(4,5,9) 120.1447 calculate D2E/DX2 analytically ! ! A23 A(4,6,7) 120.116 calculate D2E/DX2 analytically ! ! A24 A(4,6,13) 97.5611 calculate D2E/DX2 analytically ! ! A25 A(4,6,14) 124.0569 calculate D2E/DX2 analytically ! ! A26 A(4,6,15) 119.9996 calculate D2E/DX2 analytically ! ! A27 A(7,6,13) 98.1051 calculate D2E/DX2 analytically ! ! A28 A(7,6,14) 79.6361 calculate D2E/DX2 analytically ! ! A29 A(7,6,15) 115.5056 calculate D2E/DX2 analytically ! ! A30 A(13,6,15) 95.2586 calculate D2E/DX2 analytically ! ! A31 A(14,6,15) 85.5788 calculate D2E/DX2 analytically ! ! A32 A(13,11,21) 107.1297 calculate D2E/DX2 analytically ! ! A33 A(2,12,21) 107.1308 calculate D2E/DX2 analytically ! ! A34 A(2,13,6) 107.8798 calculate D2E/DX2 analytically ! ! A35 A(2,13,11) 109.2103 calculate D2E/DX2 analytically ! ! A36 A(2,13,14) 131.7332 calculate D2E/DX2 analytically ! ! A37 A(6,13,11) 101.9263 calculate D2E/DX2 analytically ! ! A38 A(11,13,14) 111.5648 calculate D2E/DX2 analytically ! ! A39 A(6,15,16) 111.0928 calculate D2E/DX2 analytically ! ! A40 A(6,15,17) 107.6457 calculate D2E/DX2 analytically ! ! A41 A(6,15,18) 112.8072 calculate D2E/DX2 analytically ! ! A42 A(16,15,17) 105.3413 calculate D2E/DX2 analytically ! ! A43 A(16,15,18) 110.4164 calculate D2E/DX2 analytically ! ! A44 A(17,15,18) 109.2092 calculate D2E/DX2 analytically ! ! A45 A(1,18,15) 112.8112 calculate D2E/DX2 analytically ! ! A46 A(1,18,19) 111.0965 calculate D2E/DX2 analytically ! ! A47 A(1,18,20) 107.6398 calculate D2E/DX2 analytically ! ! A48 A(15,18,19) 110.4186 calculate D2E/DX2 analytically ! ! A49 A(15,18,20) 109.2058 calculate D2E/DX2 analytically ! ! A50 A(19,18,20) 105.34 calculate D2E/DX2 analytically ! ! A51 A(3,19,18) 97.2254 calculate D2E/DX2 analytically ! ! A52 A(11,21,12) 106.4973 calculate D2E/DX2 analytically ! ! A53 A(11,21,22) 108.0669 calculate D2E/DX2 analytically ! ! A54 A(11,21,23) 108.7183 calculate D2E/DX2 analytically ! ! A55 A(12,21,22) 108.0658 calculate D2E/DX2 analytically ! ! A56 A(12,21,23) 108.7095 calculate D2E/DX2 analytically ! ! A57 A(22,21,23) 116.3555 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,12) 57.6604 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,13) -57.2627 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,12) -64.3585 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,13) -179.2815 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,12) 178.9015 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,13) 63.9785 calculate D2E/DX2 analytically ! ! D7 D(5,1,3,19) -139.8235 calculate D2E/DX2 analytically ! ! D8 D(8,1,3,19) 100.6925 calculate D2E/DX2 analytically ! ! D9 D(18,1,3,19) -16.2688 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) 65.0902 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,9) -103.9489 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,4) 70.9517 calculate D2E/DX2 analytically ! ! D13 D(3,1,5,9) -98.0874 calculate D2E/DX2 analytically ! ! D14 D(8,1,5,4) 169.0258 calculate D2E/DX2 analytically ! ! D15 D(8,1,5,9) -0.0133 calculate D2E/DX2 analytically ! ! D16 D(18,1,5,4) -35.4108 calculate D2E/DX2 analytically ! ! D17 D(18,1,5,9) 155.5501 calculate D2E/DX2 analytically ! ! D18 D(2,1,18,15) -68.0777 calculate D2E/DX2 analytically ! ! D19 D(2,1,18,19) 56.5283 calculate D2E/DX2 analytically ! ! D20 D(2,1,18,20) 171.3767 calculate D2E/DX2 analytically ! ! D21 D(3,1,18,15) -93.3493 calculate D2E/DX2 analytically ! ! D22 D(3,1,18,19) 31.2567 calculate D2E/DX2 analytically ! ! D23 D(3,1,18,20) 146.1051 calculate D2E/DX2 analytically ! ! D24 D(5,1,18,15) 33.7126 calculate D2E/DX2 analytically ! ! D25 D(5,1,18,19) 158.3186 calculate D2E/DX2 analytically ! ! D26 D(5,1,18,20) -86.833 calculate D2E/DX2 analytically ! ! D27 D(8,1,18,15) -169.6439 calculate D2E/DX2 analytically ! ! D28 D(8,1,18,19) -45.0378 calculate D2E/DX2 analytically ! ! D29 D(8,1,18,20) 69.8106 calculate D2E/DX2 analytically ! ! D30 D(12,2,3,19) 144.0033 calculate D2E/DX2 analytically ! ! D31 D(13,2,3,19) -70.091 calculate D2E/DX2 analytically ! ! D32 D(1,2,12,21) -108.4022 calculate D2E/DX2 analytically ! ! D33 D(3,2,12,21) 159.2228 calculate D2E/DX2 analytically ! ! D34 D(13,2,12,21) 5.5015 calculate D2E/DX2 analytically ! ! D35 D(1,2,13,6) 0.0059 calculate D2E/DX2 analytically ! ! D36 D(1,2,13,11) 110.0261 calculate D2E/DX2 analytically ! ! D37 D(1,2,13,14) -103.6294 calculate D2E/DX2 analytically ! ! D38 D(3,2,13,6) 103.5229 calculate D2E/DX2 analytically ! ! D39 D(3,2,13,11) -146.4569 calculate D2E/DX2 analytically ! ! D40 D(3,2,13,14) -0.1124 calculate D2E/DX2 analytically ! ! D41 D(12,2,13,6) -109.9842 calculate D2E/DX2 analytically ! ! D42 D(12,2,13,11) 0.0359 calculate D2E/DX2 analytically ! ! D43 D(12,2,13,14) 146.3804 calculate D2E/DX2 analytically ! ! D44 D(1,3,19,18) 22.613 calculate D2E/DX2 analytically ! ! D45 D(2,3,19,18) -25.2293 calculate D2E/DX2 analytically ! ! D46 D(6,4,5,1) -0.03 calculate D2E/DX2 analytically ! ! D47 D(6,4,5,9) 169.0938 calculate D2E/DX2 analytically ! ! D48 D(10,4,5,1) -169.142 calculate D2E/DX2 analytically ! ! D49 D(10,4,5,9) -0.0181 calculate D2E/DX2 analytically ! ! D50 D(5,4,6,7) -169.0856 calculate D2E/DX2 analytically ! ! D51 D(5,4,6,13) -65.1156 calculate D2E/DX2 analytically ! ! D52 D(5,4,6,14) -70.9765 calculate D2E/DX2 analytically ! ! D53 D(5,4,6,15) 35.4519 calculate D2E/DX2 analytically ! ! D54 D(10,4,6,7) -0.0577 calculate D2E/DX2 analytically ! ! D55 D(10,4,6,13) 103.9124 calculate D2E/DX2 analytically ! ! D56 D(10,4,6,14) 98.0515 calculate D2E/DX2 analytically ! ! D57 D(10,4,6,15) -155.5202 calculate D2E/DX2 analytically ! ! D58 D(4,6,13,2) 57.2524 calculate D2E/DX2 analytically ! ! D59 D(4,6,13,11) -57.6769 calculate D2E/DX2 analytically ! ! D60 D(7,6,13,2) 179.2689 calculate D2E/DX2 analytically ! ! D61 D(7,6,13,11) 64.3396 calculate D2E/DX2 analytically ! ! D62 D(15,6,13,2) -63.9945 calculate D2E/DX2 analytically ! ! D63 D(15,6,13,11) -178.9238 calculate D2E/DX2 analytically ! ! D64 D(4,6,15,16) -158.3155 calculate D2E/DX2 analytically ! ! D65 D(4,6,15,17) 86.8331 calculate D2E/DX2 analytically ! ! D66 D(4,6,15,18) -33.7183 calculate D2E/DX2 analytically ! ! D67 D(7,6,15,16) 45.1389 calculate D2E/DX2 analytically ! ! D68 D(7,6,15,17) -69.7125 calculate D2E/DX2 analytically ! ! D69 D(7,6,15,18) 169.7361 calculate D2E/DX2 analytically ! ! D70 D(13,6,15,16) -56.444 calculate D2E/DX2 analytically ! ! D71 D(13,6,15,17) -171.2954 calculate D2E/DX2 analytically ! ! D72 D(13,6,15,18) 68.1533 calculate D2E/DX2 analytically ! ! D73 D(14,6,15,16) -31.1629 calculate D2E/DX2 analytically ! ! D74 D(14,6,15,17) -146.0143 calculate D2E/DX2 analytically ! ! D75 D(14,6,15,18) 93.4343 calculate D2E/DX2 analytically ! ! D76 D(21,11,13,2) -5.5588 calculate D2E/DX2 analytically ! ! D77 D(21,11,13,6) 108.3883 calculate D2E/DX2 analytically ! ! D78 D(21,11,13,14) -159.1547 calculate D2E/DX2 analytically ! ! D79 D(13,11,21,12) 8.7585 calculate D2E/DX2 analytically ! ! D80 D(13,11,21,22) 124.6589 calculate D2E/DX2 analytically ! ! D81 D(13,11,21,23) -108.2149 calculate D2E/DX2 analytically ! ! D82 D(2,12,21,11) -8.7373 calculate D2E/DX2 analytically ! ! D83 D(2,12,21,22) -124.6384 calculate D2E/DX2 analytically ! ! D84 D(2,12,21,23) 108.242 calculate D2E/DX2 analytically ! ! D85 D(6,15,18,1) -0.0031 calculate D2E/DX2 analytically ! ! D86 D(6,15,18,19) -124.9789 calculate D2E/DX2 analytically ! ! D87 D(6,15,18,20) 119.6425 calculate D2E/DX2 analytically ! ! D88 D(16,15,18,1) 124.9633 calculate D2E/DX2 analytically ! ! D89 D(16,15,18,19) -0.0125 calculate D2E/DX2 analytically ! ! D90 D(16,15,18,20) -115.3912 calculate D2E/DX2 analytically ! ! D91 D(17,15,18,1) -119.6558 calculate D2E/DX2 analytically ! ! D92 D(17,15,18,19) 115.3684 calculate D2E/DX2 analytically ! ! D93 D(17,15,18,20) -0.0103 calculate D2E/DX2 analytically ! ! D94 D(1,18,19,3) -31.8841 calculate D2E/DX2 analytically ! ! D95 D(15,18,19,3) 94.0621 calculate D2E/DX2 analytically ! ! D96 D(20,18,19,3) -148.1562 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791722 0.398405 -0.024332 2 6 0 2.401489 1.057757 -1.276299 3 1 0 2.069290 0.346340 -2.007914 4 6 0 1.191929 2.453882 1.142925 5 6 0 1.188811 1.045957 1.137700 6 6 0 0.798279 3.111757 -0.014643 7 1 0 0.954231 4.185284 -0.113097 8 1 0 0.943643 -0.674809 -0.131421 9 1 0 1.653127 0.496518 1.951322 10 1 0 1.658369 2.995277 1.960683 11 8 0 3.534575 2.916848 -0.561820 12 8 0 3.530183 0.588362 -0.570874 13 6 0 2.403704 2.457100 -1.270530 14 1 0 2.074959 3.175069 -1.997432 15 6 0 -0.297408 2.532035 -0.877153 16 1 0 -0.238415 2.921244 -1.910395 17 1 0 -1.268364 2.898598 -0.479886 18 6 0 -0.301104 0.989488 -0.882583 19 1 0 -0.244186 0.607246 -1.918533 20 1 0 -1.273781 0.624848 -0.487699 21 6 0 4.189596 1.749210 0.002834 22 1 0 5.233712 1.748553 -0.334162 23 1 0 4.027930 1.745207 1.088715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.143249 0.000000 3 H 2.359976 1.073187 0.000000 4 C 2.397424 3.043821 3.890923 0.000000 5 C 1.388280 2.701503 3.340598 1.407939 0.000000 6 C 2.713377 2.894991 3.638149 1.388424 2.397486 7 H 3.791403 3.637172 4.423932 2.152171 3.387461 8 H 1.089191 2.537290 2.414757 3.387375 2.152164 9 H 2.157511 3.360442 3.983880 2.167369 1.086027 10 H 3.381583 3.845031 4.789101 1.086003 2.167403 11 O 3.762271 2.291415 3.293290 2.934021 3.448363 12 O 2.798921 1.411349 2.063461 3.447420 2.934390 13 C 2.896501 1.399357 2.260724 2.700588 3.044152 14 H 3.640011 2.260457 2.828754 3.340912 3.891970 15 C 2.542811 3.101106 3.414255 2.510966 2.911513 16 H 3.314081 3.292986 3.459066 3.403978 3.852864 17 H 3.271460 4.182199 4.470886 2.980659 3.476575 18 C 1.510047 2.731974 2.701625 2.911405 2.510892 19 H 2.169037 2.759533 2.329857 3.852923 3.403897 20 H 2.128917 3.783769 3.683034 3.476208 2.980539 21 C 3.656631 2.304694 3.241427 3.283653 3.284386 22 H 4.652973 3.063708 3.844634 4.360651 4.361334 23 H 3.677742 2.951472 3.922016 2.923707 2.924371 6 7 8 9 10 6 C 0.000000 7 H 1.089254 0.000000 8 H 3.791154 4.860139 0.000000 9 H 3.381606 4.284539 2.492628 0.000000 10 H 2.157599 2.492487 4.284538 2.498783 0.000000 11 O 2.797268 2.910062 4.449513 3.964054 3.144730 12 O 3.760348 4.447802 2.911856 3.145353 3.963044 13 C 2.140846 2.535202 3.638434 3.845463 3.359450 14 H 2.359104 2.413977 4.425317 4.790119 3.984036 15 C 1.510143 2.209890 3.518547 3.993519 3.477495 16 H 2.169079 2.500096 4.182536 4.936607 4.311440 17 H 2.129061 2.594228 4.217065 4.496207 3.812019 18 C 2.542831 3.518677 2.209870 3.477507 3.993355 19 H 3.314228 4.183080 2.499675 4.311362 4.936672 20 H 3.271380 4.216760 2.594805 3.812097 4.495666 21 C 3.654842 4.051603 4.053405 3.435042 3.434089 22 H 4.651181 4.929552 4.931376 4.428500 4.427608 23 H 3.676344 4.104383 4.105853 2.818334 2.817415 11 12 13 14 15 11 O 0.000000 12 O 2.328507 0.000000 13 C 1.411562 2.291431 0.000000 14 H 2.063526 3.292993 1.073284 0.000000 15 C 3.864144 4.303735 2.730636 2.701230 0.000000 16 H 4.006760 4.630226 2.757834 2.328884 1.105691 17 H 4.803672 5.326493 3.782079 3.682008 1.111280 18 C 4.304653 3.864819 3.101673 3.415454 1.542561 19 H 4.631843 4.007794 3.294418 3.460979 2.189090 20 H 5.327198 4.804823 4.182567 4.471798 2.177691 21 C 1.453019 1.453112 2.304772 3.241269 4.639008 22 H 2.074562 2.074629 3.063946 3.844364 5.612662 23 H 2.083364 2.083333 2.951430 3.922105 4.815837 16 17 18 19 20 16 H 0.000000 17 H 1.762856 0.000000 18 C 2.189066 2.177718 0.000000 19 H 2.314019 2.892911 1.105686 0.000000 20 H 2.893005 2.273770 1.111303 1.762856 0.000000 21 C 4.964009 5.598520 4.639776 4.965295 5.599401 22 H 5.814111 6.604606 5.613477 5.815512 6.605584 23 H 5.345973 5.642832 4.816395 5.346913 5.643441 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097857 1.865073 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991781 -1.356937 0.290068 2 6 0 0.622463 -0.698786 -0.956754 3 1 0 0.294540 -1.412824 -1.687744 4 6 0 -0.599776 0.702522 1.453082 5 6 0 -0.600758 -0.705415 1.451939 6 6 0 -0.989338 1.356439 0.291894 7 1 0 -0.834568 2.429910 0.191002 8 1 0 -0.837782 -2.430226 0.186767 9 1 0 -0.139187 -1.251788 2.269180 10 1 0 -0.137736 1.246993 2.271296 11 8 0 1.749618 1.164083 -0.242734 12 8 0 1.748760 -1.164423 -0.245034 13 6 0 0.622554 0.700570 -0.955046 14 1 0 0.295919 1.415929 -1.685464 15 6 0 -2.080366 0.772559 -0.573713 16 1 0 -2.017430 1.158857 -1.607814 17 1 0 -3.053601 1.138803 -0.181767 18 6 0 -2.081723 -0.770001 -0.574672 19 1 0 -2.019694 -1.155161 -1.609248 20 1 0 -3.055572 -1.134965 -0.182990 21 6 0 2.403910 -0.000919 0.328175 22 1 0 3.449492 -0.000974 -0.004245 23 1 0 2.237495 -0.002016 1.413345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533446 1.0814547 0.9943091 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.874194695130 -2.564238820576 0.548149361609 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.176285425126 -1.320513716718 -1.808003769830 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 0.556599773886 -2.669850787090 -3.189374713678 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 10 - 13 -1.133413100855 1.327574855399 2.745926924337 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 -1.135268839352 -1.333042081292 2.743766475416 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 18 - 21 -1.869578489728 2.563297651892 0.551599891953 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 22 - 22 -1.577104570042 4.591864421599 0.360941131901 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -1.583178821493 -4.592461187064 0.352938041206 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -0.263025709498 -2.365536771675 4.288127876994 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -0.260283937159 2.356475345098 4.292126898652 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O11 Shell 11 SP 6 bf 26 - 29 3.306298463722 2.199797665802 -0.458700311142 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 30 - 33 3.304677064951 -2.200441325898 -0.463048006744 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 34 - 37 1.176456143685 1.323884942912 -1.804775768236 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.559205176750 2.675717124011 -3.185065770111 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 39 - 42 -3.931321380769 1.459924353141 -1.084160735230 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 43 - 43 -3.812391041021 2.189922328318 -3.038328449100 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 44 - 44 -5.770469085752 2.152026707679 -0.343489787267 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C18 Shell 18 SP 6 bf 45 - 48 -3.933886417432 -1.455091844902 -1.085973610007 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H19 Shell 19 S 6 bf 49 - 49 -3.816669175655 -2.182937770415 -3.041037412795 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 50 - 50 -5.774194230510 -2.144773210362 -0.345801625390 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 4.542731190721 -0.001736509553 0.620160632639 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 6.518594887219 -0.001840862253 -0.008021331815 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 4.228253486302 -0.003809038906 2.670835268580 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1425896110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\TS pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615373042456E-02 A.U. after 2 cycles NFock= 1 Conv=0.99D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.53D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.36D-04 Max=9.91D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.75D-04 Max=2.99D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.11D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.28D-06 Max=5.92D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.98D-07 Max=9.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.75D-07 Max=2.11D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=3.19D-08 Max=5.85D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.95D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 82.26 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30844 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01789 0.06114 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14882 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 1 1 C 1S 0.07841 0.34270 -0.04753 0.07304 -0.02188 2 1PX 0.01940 -0.03415 -0.01562 0.03926 -0.12769 3 1PY 0.02804 0.10658 0.00213 0.03764 -0.01304 4 1PZ -0.00054 0.01505 0.00395 0.14892 -0.11341 5 2 C 1S 0.29777 0.08208 -0.15943 -0.33991 -0.26021 6 1PX 0.13714 -0.09797 -0.12169 0.00274 -0.00109 7 1PY 0.07158 0.01755 0.11284 -0.07193 -0.05858 8 1PZ 0.09589 -0.00362 -0.07629 0.05870 0.00775 9 3 H 1S 0.07465 0.05554 -0.06661 -0.15743 -0.09775 10 4 C 1S 0.07836 0.31890 0.02240 0.34678 -0.26150 11 1PX 0.00693 -0.04184 0.00281 0.00627 -0.03260 12 1PY -0.01515 -0.05615 0.01642 -0.08284 0.05997 13 1PZ -0.03272 -0.10656 -0.01271 0.00643 -0.00081 14 5 C 1S 0.07831 0.31890 -0.02272 0.34785 -0.26045 15 1PX 0.00693 -0.04180 -0.00271 0.00623 -0.03283 16 1PY 0.01523 0.05640 0.01632 0.08207 -0.06067 17 1PZ -0.03266 -0.10644 0.01283 0.00610 -0.00140 18 6 C 1S 0.07854 0.34283 0.04725 0.07084 -0.02420 19 1PX 0.01943 -0.03433 0.01575 0.03916 -0.12758 20 1PY -0.02807 -0.10652 0.00226 -0.03798 0.01332 21 1PZ -0.00061 0.01484 -0.00398 0.14886 -0.11336 22 7 H 1S 0.02766 0.10997 0.02646 0.00849 -0.00986 23 8 H 1S 0.02761 0.10989 -0.02652 0.00951 -0.00876 24 9 H 1S 0.02533 0.09111 -0.01103 0.14502 -0.11091 25 10 H 1S 0.02535 0.09112 0.01095 0.14455 -0.11136 26 11 O 1S 0.46961 -0.14622 0.62359 0.04748 0.07274 27 1PX -0.06628 -0.03281 -0.06255 0.16034 0.15775 28 1PY -0.21014 0.05233 -0.08808 -0.04685 -0.05164 29 1PZ -0.02430 -0.00928 -0.02666 0.13810 0.10540 30 12 O 1S 0.46998 -0.14688 -0.62326 0.04719 0.07232 31 1PX -0.06620 -0.03272 0.06258 0.16016 0.15752 32 1PY 0.21029 -0.05237 -0.08791 0.04637 0.05120 33 1PZ -0.02398 -0.00932 0.02664 0.13812 0.10541 34 13 C 1S 0.29767 0.08244 0.15949 -0.34028 -0.26061 35 1PX 0.13701 -0.09791 0.12187 0.00293 -0.00089 36 1PY -0.07191 -0.01728 0.11249 0.07153 0.05828 37 1PZ 0.09560 -0.00351 0.07648 0.05893 0.00786 38 14 H 1S 0.07465 0.05567 0.06659 -0.15781 -0.09810 39 15 C 1S 0.05198 0.35858 0.01614 -0.16288 0.36070 40 1PX 0.01964 0.06173 0.00805 0.01074 -0.05289 41 1PY -0.00820 -0.05608 0.01029 0.02707 -0.06918 42 1PZ 0.00952 0.05331 0.00310 0.05518 -0.03096 43 16 H 1S 0.02107 0.13603 0.00908 -0.10013 0.16226 44 17 H 1S 0.01688 0.13862 0.00619 -0.06391 0.16904 45 18 C 1S 0.05195 0.35851 -0.01658 -0.16172 0.36198 46 1PX 0.01962 0.06180 -0.00808 0.01104 -0.05242 47 1PY 0.00817 0.05595 0.01022 -0.02784 0.06855 48 1PZ 0.00953 0.05338 -0.00314 0.05537 -0.03062 49 19 H 1S 0.02105 0.13598 -0.00925 -0.09956 0.16289 50 20 H 1S 0.01688 0.13860 -0.00637 -0.06338 0.16963 51 21 C 1S 0.32743 -0.12254 0.00031 0.32580 0.30499 52 1PX -0.15187 0.02441 0.00001 0.02602 0.03262 53 1PY 0.00012 0.00007 0.24857 0.00007 0.00014 54 1PZ -0.11810 0.03799 0.00018 0.03216 0.00050 55 22 H 1S 0.09841 -0.04772 0.00011 0.15051 0.14911 56 23 H 1S 0.10656 -0.03309 0.00010 0.16312 0.12537 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 1 1 C 1S -0.45030 -0.01714 -0.08723 0.05567 0.36691 2 1PX 0.02323 0.03105 0.02972 0.18352 0.01683 3 1PY 0.01794 0.00420 -0.00652 0.00309 -0.13520 4 1PZ -0.01938 -0.02962 -0.10383 0.23225 -0.02738 5 2 C 1S -0.08460 0.24791 0.34489 0.06162 -0.04172 6 1PX 0.05060 -0.12909 0.02458 0.01347 -0.06109 7 1PY 0.05922 0.21379 -0.23450 -0.04152 -0.08108 8 1PZ -0.00306 -0.09935 -0.04266 0.01734 0.03644 9 3 H 1S -0.07543 0.10067 0.25997 0.02607 0.01437 10 4 C 1S 0.22654 -0.04037 0.13078 -0.27361 -0.19908 11 1PX -0.03151 0.01988 -0.01653 -0.02384 -0.07285 12 1PY 0.16132 0.00327 0.08791 -0.18287 0.22248 13 1PZ -0.09470 -0.00554 -0.01002 0.01476 -0.21585 14 5 C 1S -0.22639 -0.04006 -0.13021 0.27374 -0.19910 15 1PX 0.03171 0.01982 0.01676 0.02359 -0.07317 16 1PY 0.16118 -0.00352 0.08844 -0.18276 -0.22202 17 1PZ 0.09500 -0.00562 0.01058 -0.01488 -0.21622 18 6 C 1S 0.45047 -0.01753 0.08631 -0.05600 0.36699 19 1PX -0.02366 0.03111 -0.02997 -0.18349 0.01675 20 1PY 0.01793 -0.00429 -0.00711 0.00363 0.13521 21 1PZ 0.01950 -0.02982 0.10404 -0.23220 -0.02707 22 7 H 1S 0.21566 -0.00759 0.02274 -0.02664 0.25164 23 8 H 1S -0.21564 -0.00735 -0.02341 0.02642 0.25167 24 9 H 1S -0.10199 -0.01387 -0.07680 0.17639 -0.13887 25 10 H 1S 0.10208 -0.01403 0.07711 -0.17630 -0.13884 26 11 O 1S -0.09217 -0.37017 0.11776 0.03485 0.03698 27 1PX -0.05289 0.09846 0.30253 0.08128 0.01481 28 1PY 0.02176 -0.16926 -0.06482 -0.01494 0.03674 29 1PZ -0.02321 0.07975 0.23226 0.04211 0.03715 30 12 O 1S 0.09239 -0.36992 -0.11813 -0.03468 0.03676 31 1PX 0.05452 0.09862 -0.30258 -0.08114 0.01392 32 1PY 0.02218 0.16910 -0.06404 -0.01486 -0.03702 33 1PZ 0.02460 0.08020 -0.23251 -0.04223 0.03633 34 13 C 1S 0.08186 0.24795 -0.34463 -0.06166 -0.04253 35 1PX -0.05089 -0.12913 -0.02478 -0.01352 -0.06132 36 1PY 0.05984 -0.21349 -0.23474 -0.04141 0.08046 37 1PZ 0.00358 -0.09985 0.04213 -0.01763 0.03680 38 14 H 1S 0.07425 0.10070 -0.25986 -0.02597 0.01368 39 15 C 1S 0.24983 -0.05808 0.01017 0.35341 -0.14460 40 1PX 0.06399 0.03203 -0.00637 -0.02906 0.16673 41 1PY 0.14698 0.00944 0.00629 0.19062 0.15099 42 1PZ 0.05261 -0.01776 0.03323 -0.03591 0.11420 43 16 H 1S 0.11808 -0.01047 -0.01804 0.21525 -0.09222 44 17 H 1S 0.11749 -0.04291 0.01551 0.19986 -0.09829 45 18 C 1S -0.24896 -0.05792 -0.00977 -0.35324 -0.14482 46 1PX -0.06393 0.03201 0.00601 0.02925 0.16653 47 1PY 0.14732 -0.00957 0.00675 0.19066 -0.15130 48 1PZ -0.05233 -0.01768 -0.03340 0.03602 0.11393 49 19 H 1S -0.11780 -0.01044 0.01821 -0.21513 -0.09230 50 20 H 1S -0.11702 -0.04281 -0.01526 -0.19975 -0.09846 51 21 C 1S 0.00169 0.44577 0.00010 -0.00001 0.03931 52 1PX 0.00017 0.09702 0.00015 0.00006 0.02293 53 1PY -0.06681 -0.00024 0.28199 0.06819 0.00040 54 1PZ 0.00009 0.08246 0.00030 0.00001 0.01775 55 22 H 1S 0.00081 0.23733 0.00007 0.00003 0.02863 56 23 H 1S 0.00081 0.23521 0.00006 -0.00005 0.01923 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 1 1 C 1S -0.01963 0.00392 -0.05550 -0.21926 -0.01724 2 1PX 0.04705 0.08945 0.03975 -0.04689 -0.05514 3 1PY -0.14464 -0.18809 0.24674 0.16924 0.00438 4 1PZ -0.05197 -0.04206 -0.07070 0.13993 0.12708 5 2 C 1S 0.06104 -0.01203 0.03050 -0.04218 0.04351 6 1PX -0.09797 -0.01024 -0.16214 0.12407 0.17845 7 1PY -0.25538 -0.00619 -0.10673 0.03067 -0.14752 8 1PZ -0.21805 0.18946 0.04892 0.05858 0.02722 9 3 H 1S 0.25943 -0.07168 0.07379 -0.09689 0.02717 10 4 C 1S 0.05638 -0.00360 -0.03842 -0.21859 -0.01556 11 1PX 0.08939 0.15553 -0.01936 -0.04443 -0.08013 12 1PY 0.03094 0.11654 -0.17268 -0.12256 0.05500 13 1PZ 0.16904 0.13715 -0.17133 -0.14087 -0.04025 14 5 C 1S 0.05638 -0.00344 -0.03795 0.21858 -0.01544 15 1PX 0.08938 0.15539 -0.01913 0.04426 -0.08024 16 1PY -0.03132 -0.11709 0.17270 -0.12305 -0.05485 17 1PZ 0.16895 0.13701 -0.17082 0.14091 -0.04041 18 6 C 1S -0.01957 0.00391 -0.05511 0.21928 -0.01729 19 1PX 0.04735 0.08978 0.03968 0.04697 -0.05522 20 1PY 0.14480 0.18794 -0.24641 0.16966 -0.00407 21 1PZ -0.05176 -0.04182 -0.07151 -0.13946 0.12710 22 7 H 1S 0.09554 0.13320 -0.17525 0.23896 -0.02333 23 8 H 1S 0.09542 0.13329 -0.17560 -0.23889 -0.02367 24 9 H 1S 0.14207 0.14875 -0.16069 0.23341 -0.03041 25 10 H 1S 0.14207 0.14859 -0.16113 -0.23324 -0.03042 26 11 O 1S 0.14879 -0.07000 0.10817 -0.02506 -0.07288 27 1PX 0.08788 -0.24890 -0.10142 0.14142 -0.24267 28 1PY 0.26456 -0.04503 0.20113 -0.04082 0.08622 29 1PZ -0.05503 0.19887 0.18935 0.12594 -0.14532 30 12 O 1S 0.14882 -0.06998 0.10821 0.02470 -0.07315 31 1PX 0.08773 -0.24903 -0.10161 -0.14148 -0.24182 32 1PY -0.26459 0.04477 -0.20157 -0.04011 -0.08539 33 1PZ -0.05558 0.19876 0.18899 -0.12644 -0.14502 34 13 C 1S 0.06104 -0.01203 0.03063 0.04212 0.04306 35 1PX -0.09782 -0.01028 -0.16206 -0.12381 0.17922 36 1PY 0.25588 0.00576 0.10664 0.03094 0.14715 37 1PZ -0.21754 0.18953 0.04923 -0.05820 0.02801 38 14 H 1S 0.25944 -0.07181 0.07366 0.09661 0.02651 39 15 C 1S -0.00602 0.01754 -0.00537 -0.17285 0.00367 40 1PX -0.00569 -0.06959 0.17215 0.17800 -0.25769 41 1PY 0.06734 0.07319 -0.13862 -0.06664 -0.01829 42 1PZ -0.14636 -0.15181 -0.00258 0.06955 0.26323 43 16 H 1S 0.11119 0.11452 -0.02563 -0.13301 -0.18418 44 17 H 1S -0.01665 0.03095 -0.13490 -0.18338 0.21561 45 18 C 1S -0.00578 0.01752 -0.00504 0.17285 0.00359 46 1PX -0.00590 -0.06970 0.17203 -0.17866 -0.25739 47 1PY -0.06726 -0.07287 0.13819 -0.06641 0.01849 48 1PZ -0.14646 -0.15194 -0.00242 -0.06928 0.26321 49 19 H 1S 0.11131 0.11455 -0.02548 0.13283 -0.18415 50 20 H 1S -0.01648 0.03089 -0.13450 0.18381 0.21540 51 21 C 1S 0.09629 0.00948 0.03685 0.00005 0.12411 52 1PX 0.26675 -0.28873 -0.05814 0.00024 0.19090 53 1PY -0.00017 -0.00014 -0.00029 0.16700 -0.00086 54 1PZ 0.09174 0.34008 0.35272 -0.00013 0.27746 55 22 H 1S 0.19928 -0.24039 -0.08239 0.00020 0.13925 56 23 H 1S 0.09473 0.25505 0.25132 -0.00021 0.23566 16 17 18 19 20 O O O O O Eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 1 1 C 1S 0.12091 0.01399 -0.01829 0.07807 0.01528 2 1PX -0.05752 0.08529 0.27320 -0.11032 -0.04685 3 1PY -0.06443 0.03476 0.03032 0.41158 0.01814 4 1PZ 0.00090 -0.04455 0.29783 0.10012 -0.10265 5 2 C 1S -0.18095 -0.06126 0.02375 0.06206 0.04944 6 1PX 0.19547 0.18854 -0.07539 -0.00094 -0.04450 7 1PY 0.11091 -0.14537 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52 1PX 0.35842 -0.00002 0.00680 0.00012 0.00001 53 1PY -0.00074 -0.02660 -0.00018 0.34319 -0.29453 54 1PZ 0.28777 -0.00003 0.00752 0.00038 -0.00038 55 22 H 1S -0.09457 0.00001 -0.00584 -0.00001 -0.00007 56 23 H 1S -0.04915 0.00001 -0.00353 -0.00005 0.00017 41 42 43 44 45 V V V V V Eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 1 1 C 1S -0.19502 0.00218 0.02253 0.12221 -0.00888 2 1PX 0.27211 0.01099 0.08015 0.05321 0.00596 3 1PY -0.12866 0.01235 0.18308 0.13444 0.00355 4 1PZ 0.23933 0.00677 0.21848 0.07486 -0.00234 5 2 C 1S 0.02083 -0.00664 -0.01448 -0.02865 -0.00127 6 1PX -0.03493 0.05096 -0.00056 0.00133 -0.00067 7 1PY 0.03479 0.00055 0.02671 0.02703 0.00123 8 1PZ 0.00121 0.04670 0.00876 -0.00784 -0.01510 9 3 H 1S -0.00713 0.05434 0.03290 0.02260 -0.00860 10 4 C 1S 0.05770 -0.02065 -0.11050 -0.09967 -0.01118 11 1PX 0.01518 -0.01317 -0.01720 0.05059 -0.01335 12 1PY -0.08991 -0.01108 0.54224 -0.06032 -0.00708 13 1PZ -0.09888 0.00555 -0.14895 0.15245 -0.01468 14 5 C 1S -0.05768 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0.00038 -0.01343 -0.00002 0.00048 54 1PZ 0.00000 -0.20633 -0.00036 0.02599 -0.53193 55 22 H 1S -0.00002 0.56721 0.00093 -0.04905 -0.46778 56 23 H 1S -0.00003 0.48363 0.00082 -0.06128 0.56002 46 47 48 49 50 V V V V V Eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 1 1 C 1S 0.31173 0.02421 -0.00964 0.18423 -0.16714 2 1PX 0.00176 -0.01482 0.00103 0.07850 -0.06423 3 1PY 0.18268 0.11979 0.00220 0.00106 0.27472 4 1PZ 0.23133 0.02757 -0.04075 0.06904 0.05578 5 2 C 1S 0.06854 -0.28556 -0.11135 0.02843 0.08282 6 1PX 0.00133 0.06109 0.12055 -0.01823 -0.01286 7 1PY -0.06509 0.25807 0.34413 -0.07840 -0.08387 8 1PZ -0.05035 0.16837 0.28812 -0.09642 -0.04699 9 3 H 1S -0.11070 0.47068 0.47498 -0.13094 -0.14688 10 4 C 1S -0.14104 -0.05471 0.01873 0.25201 -0.14998 11 1PX 0.15539 0.01352 0.01521 -0.00739 -0.04164 12 1PY -0.09680 -0.02315 -0.07327 -0.08711 -0.08082 13 1PZ 0.34758 0.04999 0.00827 -0.10968 -0.09652 14 5 C 1S -0.14036 -0.05409 -0.02056 -0.25241 -0.15044 15 1PX 0.15570 0.01416 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0.00144 0.06461 -0.11806 0.01796 -0.01284 36 1PY 0.06533 -0.26957 0.33586 -0.07792 0.08417 37 1PZ -0.05064 0.17805 -0.28173 0.09595 -0.04703 38 14 H 1S -0.11105 0.48670 -0.45886 0.12981 -0.14723 39 15 C 1S -0.06466 -0.10370 0.05479 0.07708 -0.17674 40 1PX 0.03236 0.05353 0.05874 0.19830 0.10632 41 1PY -0.03031 -0.04909 0.01326 0.02280 -0.07128 42 1PZ -0.19379 -0.05431 -0.12693 -0.30423 0.01584 43 16 H 1S -0.11475 0.00324 -0.13989 -0.35351 0.13622 44 17 H 1S 0.15598 0.14784 0.05371 0.21463 0.20094 45 18 C 1S -0.06476 -0.10187 -0.05838 -0.07721 -0.17690 46 1PX 0.03219 0.05510 -0.05692 -0.19821 0.10770 47 1PY 0.03047 0.04862 0.01490 0.02277 0.07121 48 1PZ -0.19362 -0.05787 0.12538 0.30436 0.01426 49 19 H 1S -0.11458 -0.00075 0.14032 0.35371 0.13487 50 20 H 1S 0.15582 0.14901 -0.04881 -0.21460 0.20268 51 21 C 1S -0.03178 0.07607 0.00124 -0.00008 -0.01211 52 1PX 0.00824 -0.01284 -0.00029 0.00003 0.00097 53 1PY 0.00000 0.00110 -0.06354 0.01200 -0.00006 54 1PZ -0.01524 -0.03000 -0.00055 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0.25232 17 1PZ -0.12435 0.06971 0.07210 -0.17060 -0.10152 18 6 C 1S 0.28248 -0.16824 -0.06262 0.20142 0.11925 19 1PX 0.03010 0.03764 -0.07958 0.03149 0.11755 20 1PY 0.01446 -0.23409 0.07702 0.28167 0.07477 21 1PZ 0.17196 0.07475 -0.13958 -0.01961 0.18196 22 7 H 1S -0.21797 0.32357 -0.02696 -0.35920 -0.13869 23 8 H 1S 0.21981 0.32281 0.02792 0.35935 -0.14238 24 9 H 1S -0.16335 -0.10129 0.09588 0.26000 0.41238 25 10 H 1S 0.16445 -0.10067 -0.09645 -0.25784 0.40959 26 11 O 1S -0.00405 0.00142 0.00121 -0.00009 0.00159 27 1PX -0.00101 -0.00411 0.00379 -0.00611 -0.00541 28 1PY 0.00839 -0.00190 -0.00330 0.00527 0.00098 29 1PZ -0.00064 -0.00574 0.00625 0.00133 -0.00656 30 12 O 1S 0.00405 0.00141 -0.00122 0.00010 0.00158 31 1PX 0.00114 -0.00411 -0.00379 0.00607 -0.00543 32 1PY 0.00848 0.00187 -0.00330 0.00526 -0.00101 33 1PZ 0.00072 -0.00571 -0.00626 -0.00136 -0.00657 34 13 C 1S -0.02068 -0.01842 0.02270 -0.00312 -0.01988 35 1PX 0.02968 -0.00663 -0.00786 0.01241 -0.00026 36 1PY -0.04286 -0.01626 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48 1PZ 0.00000 0.00000 1.09982 49 19 H 1S 0.00000 0.00000 0.00000 0.87074 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.85782 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12671 52 1PX 0.00000 0.96820 53 1PY 0.00000 0.00000 0.68782 54 1PZ 0.00000 0.00000 0.00000 1.00381 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87190 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87367 Gross orbital populations: 1 1 1 C 1S 1.12078 2 1PX 0.95963 3 1PY 1.04872 4 1PZ 0.96777 5 2 C 1S 1.12964 6 1PX 0.88927 7 1PY 0.97588 8 1PZ 0.99914 9 3 H 1S 0.82530 10 4 C 1S 1.10353 11 1PX 1.05100 12 1PY 1.00036 13 1PZ 1.01981 14 5 C 1S 1.10351 15 1PX 1.05065 16 1PY 1.00044 17 1PZ 1.01965 18 6 C 1S 1.12079 19 1PX 0.95934 20 1PY 1.04873 21 1PZ 0.96756 22 7 H 1S 0.86795 23 8 H 1S 0.86793 24 9 H 1S 0.85670 25 10 H 1S 0.85667 26 11 O 1S 1.85725 27 1PX 1.45279 28 1PY 1.40135 29 1PZ 1.71460 30 12 O 1S 1.85722 31 1PX 1.45287 32 1PY 1.40166 33 1PZ 1.71400 34 13 C 1S 1.12967 35 1PX 0.88911 36 1PY 0.97607 37 1PZ 0.99895 38 14 H 1S 0.82536 39 15 C 1S 1.08633 40 1PX 1.07747 41 1PY 1.00101 42 1PZ 1.09980 43 16 H 1S 0.87073 44 17 H 1S 0.85782 45 18 C 1S 1.08629 46 1PX 1.07753 47 1PY 1.00085 48 1PZ 1.09982 49 19 H 1S 0.87074 50 20 H 1S 0.85782 51 21 C 1S 1.12671 52 1PX 0.96820 53 1PY 0.68782 54 1PZ 1.00381 55 22 H 1S 0.87190 56 23 H 1S 0.87367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096899 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993925 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.825304 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174693 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174244 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096418 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867953 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867928 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856704 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856673 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.425994 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425761 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.993797 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.825357 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.264615 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.870733 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857823 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264493 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870739 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857821 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786551 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871904 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873671 Mulliken charges: 1 1 C -0.096899 2 C 0.006075 3 H 0.174696 4 C -0.174693 5 C -0.174244 6 C -0.096418 7 H 0.132047 8 H 0.132072 9 H 0.143296 10 H 0.143327 11 O -0.425994 12 O -0.425761 13 C 0.006203 14 H 0.174643 15 C -0.264615 16 H 0.129267 17 H 0.142177 18 C -0.264493 19 H 0.129261 20 H 0.142179 21 C 0.213449 22 H 0.128096 23 H 0.126329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035173 2 C 0.180771 4 C -0.031366 5 C -0.030948 6 C 0.035629 11 O -0.425994 12 O -0.425761 13 C 0.180846 15 C 0.006829 18 C 0.006947 21 C 0.467874 APT charges: 1 1 C -0.034149 2 C 0.148182 3 H 0.159809 4 C -0.221145 5 C -0.219961 6 C -0.033478 7 H 0.124067 8 H 0.123912 9 H 0.156451 10 H 0.156562 11 O -0.592189 12 O -0.592693 13 C 0.146982 14 H 0.160103 15 C -0.275306 16 H 0.120259 17 H 0.137786 18 C -0.275277 19 H 0.120292 20 H 0.137800 21 C 0.387580 22 H 0.104251 23 H 0.060217 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.089763 2 C 0.307991 4 C -0.064584 5 C -0.063510 6 C 0.090590 11 O -0.592189 12 O -0.592693 13 C 0.307085 15 C -0.017261 18 C -0.017185 21 C 0.552048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1533 Y= 0.0007 Z= -0.8204 Tot= 1.4153 N-N= 3.821425896110D+02 E-N=-6.880777884270D+02 KE=-3.752893042962D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023685 2 O -1.086768 -1.118407 3 O -1.057415 -0.868342 4 O -0.964276 -0.969608 5 O -0.953676 -0.967482 6 O -0.944922 -0.984034 7 O -0.867808 -0.803184 8 O -0.801064 -0.735990 9 O -0.787716 -0.817664 10 O -0.765504 -0.794925 11 O -0.658265 -0.633347 12 O -0.634239 -0.606766 13 O -0.621554 -0.602763 14 O -0.602478 -0.640961 15 O -0.583668 -0.555586 16 O -0.567806 -0.543466 17 O -0.552641 -0.507343 18 O -0.528806 -0.499505 19 O -0.502934 -0.527585 20 O -0.499279 -0.494001 21 O -0.493851 -0.487796 22 O -0.486209 -0.342748 23 O -0.463796 -0.415811 24 O -0.461719 -0.470798 25 O -0.443939 -0.403951 26 O -0.429387 -0.448085 27 O -0.423917 -0.445391 28 O -0.388792 -0.382058 29 O -0.308444 -0.370844 30 O -0.298954 -0.302337 31 V 0.016317 -0.300338 32 V 0.017889 -0.285268 33 V 0.061143 -0.190744 34 V 0.083465 -0.151133 35 V 0.089342 -0.257397 36 V 0.113459 -0.133735 37 V 0.143965 -0.214547 38 V 0.148817 -0.227469 39 V 0.162428 -0.159868 40 V 0.168107 -0.154089 41 V 0.173746 -0.219008 42 V 0.184888 -0.270749 43 V 0.185584 -0.196645 44 V 0.188629 -0.267241 45 V 0.192294 -0.245692 46 V 0.199761 -0.226007 47 V 0.207498 -0.259816 48 V 0.208363 -0.240239 49 V 0.212163 -0.257049 50 V 0.217984 -0.270276 51 V 0.219139 -0.261654 52 V 0.227083 -0.263244 53 V 0.230032 -0.261826 54 V 0.236029 -0.243493 55 V 0.239533 -0.246722 56 V 0.241073 -0.215537 Total kinetic energy from orbitals=-3.752893042962D+01 Exact polarizability: 83.329 0.010 86.560 -2.897 0.025 76.886 Approx polarizability: 57.129 0.012 83.074 -0.860 0.036 68.596 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 --- -935.9800 -2.3081 -1.3216 -0.0308 0.0651 0.7305 Low frequencies --- 3.1836 77.0869 127.1999 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3979101 6.6524174 9.7235795 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 -- -935.9800 77.0869 127.1999 Red. masses -- 6.6536 3.9371 4.6129 Frc consts -- 3.4343 0.0138 0.0440 IR Inten -- 0.6438 0.0853 0.2471 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.07 -0.24 0.16 0.06 0.01 0.20 0.10 -0.16 2 6 -0.24 -0.13 0.22 -0.05 0.07 -0.05 -0.04 -0.12 0.08 3 1 0.28 0.13 -0.30 -0.08 0.18 -0.15 0.16 -0.12 -0.03 4 6 0.03 -0.11 0.06 -0.09 0.12 -0.01 -0.05 0.04 0.05 5 6 0.03 0.11 0.06 0.09 0.12 0.01 0.05 0.04 -0.05 6 6 0.23 -0.07 -0.24 -0.16 0.06 -0.01 -0.20 0.10 0.16 7 1 0.03 -0.02 0.00 -0.26 0.07 -0.04 -0.18 0.09 0.14 8 1 0.03 0.02 0.00 0.26 0.07 0.04 0.18 0.09 -0.14 9 1 -0.20 -0.05 0.08 0.16 0.19 0.01 0.05 0.01 -0.08 10 1 -0.20 0.05 0.08 -0.16 0.19 -0.01 -0.05 0.01 0.08 11 8 0.00 -0.01 -0.01 0.03 -0.06 0.16 -0.01 -0.06 -0.11 12 8 0.00 0.01 -0.01 -0.03 -0.06 -0.16 0.01 -0.06 0.11 13 6 -0.24 0.13 0.22 0.05 0.07 0.05 0.04 -0.12 -0.08 14 1 0.28 -0.13 -0.30 0.08 0.18 0.15 -0.16 -0.12 0.03 15 6 -0.01 0.00 0.00 -0.03 -0.08 -0.08 -0.12 0.06 0.12 16 1 -0.07 -0.01 -0.01 0.09 -0.18 -0.11 -0.22 0.23 0.17 17 1 0.03 0.02 0.06 -0.09 -0.07 -0.24 -0.17 -0.16 0.20 18 6 -0.01 0.00 0.00 0.03 -0.08 0.08 0.13 0.06 -0.12 19 1 -0.07 0.01 -0.01 -0.09 -0.18 0.11 0.22 0.23 -0.17 20 1 0.03 -0.02 0.06 0.09 -0.07 0.24 0.17 -0.16 -0.20 21 6 -0.02 0.00 -0.01 0.00 -0.17 0.00 0.00 -0.02 0.00 22 1 -0.02 0.00 -0.01 0.00 -0.15 0.00 0.00 -0.04 0.00 23 1 0.00 0.00 -0.01 0.00 -0.30 0.00 0.00 0.11 0.00 4 5 6 A A A Frequencies -- 158.6705 182.4307 203.9864 Red. masses -- 2.9491 2.2858 3.5195 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2236 0.0947 7.7996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.03 0.05 -0.01 -0.08 -0.01 0.00 -0.07 2 6 -0.01 0.00 0.09 -0.04 0.02 0.03 0.02 0.00 0.00 3 1 -0.04 0.00 0.10 0.02 0.04 -0.01 0.08 0.00 -0.02 4 6 -0.14 0.00 0.06 -0.05 -0.07 0.04 0.13 0.00 -0.12 5 6 -0.14 0.00 0.06 0.05 -0.07 -0.04 0.13 0.00 -0.12 6 6 -0.05 0.00 0.03 -0.05 -0.01 0.08 -0.01 0.00 -0.07 7 1 -0.05 0.00 0.05 -0.07 0.00 0.15 -0.04 0.01 -0.09 8 1 -0.05 0.00 0.05 0.07 0.00 -0.15 -0.04 -0.01 -0.09 9 1 -0.20 0.00 0.10 0.12 -0.09 -0.09 0.25 0.00 -0.19 10 1 -0.20 0.00 0.10 -0.12 -0.09 0.09 0.25 0.00 -0.19 11 8 0.05 0.01 0.00 0.07 0.02 -0.10 -0.10 0.01 0.19 12 8 0.05 -0.01 0.00 -0.07 0.02 0.10 -0.10 -0.01 0.19 13 6 -0.01 0.00 0.09 0.04 0.02 -0.03 0.02 0.00 0.00 14 1 -0.04 0.00 0.10 -0.02 0.04 0.01 0.08 0.00 -0.02 15 6 0.01 0.00 -0.05 0.09 0.01 -0.10 -0.08 0.00 0.02 16 1 0.09 0.00 -0.05 0.39 -0.13 -0.14 -0.17 0.00 0.02 17 1 -0.02 0.00 -0.13 0.03 0.17 -0.40 -0.05 0.00 0.11 18 6 0.01 0.00 -0.05 -0.09 0.01 0.10 -0.08 0.00 0.02 19 1 0.09 0.00 -0.05 -0.39 -0.13 0.14 -0.16 0.00 0.02 20 1 -0.02 0.00 -0.13 -0.03 0.17 0.40 -0.05 0.00 0.10 21 6 0.22 0.00 -0.21 0.00 0.03 0.00 0.11 0.00 -0.08 22 1 0.12 0.00 -0.54 0.00 -0.06 0.00 -0.01 0.00 -0.47 23 1 0.56 0.00 -0.16 0.00 0.13 0.00 0.52 0.00 -0.02 7 8 9 A A A Frequencies -- 224.7365 256.3704 359.3577 Red. masses -- 4.5004 4.4623 2.9001 Frc consts -- 0.1339 0.1728 0.2207 IR Inten -- 0.0088 6.4298 2.7757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.04 -0.08 0.01 -0.08 -0.11 -0.02 0.06 2 6 -0.07 0.17 -0.01 0.08 0.00 0.09 -0.10 -0.01 0.15 3 1 -0.13 0.24 -0.05 0.06 0.01 0.09 -0.12 0.01 0.14 4 6 0.02 0.00 -0.02 -0.04 0.00 -0.09 0.15 0.00 -0.05 5 6 -0.02 0.00 0.02 -0.04 0.00 -0.09 0.15 0.00 -0.05 6 6 0.01 -0.04 -0.04 -0.08 -0.01 -0.08 -0.11 0.02 0.06 7 1 -0.06 -0.04 -0.06 -0.08 -0.01 -0.12 -0.27 0.05 0.14 8 1 0.06 -0.04 0.06 -0.08 0.01 -0.12 -0.27 -0.05 0.14 9 1 -0.05 0.01 0.05 0.01 0.00 -0.12 0.32 0.00 -0.15 10 1 0.05 0.01 -0.05 0.01 0.00 -0.12 0.32 0.00 -0.15 11 8 0.24 0.02 -0.12 0.20 -0.01 -0.06 0.03 -0.01 -0.04 12 8 -0.24 0.02 0.12 0.19 0.01 -0.06 0.03 0.01 -0.04 13 6 0.07 0.17 0.01 0.08 0.00 0.09 -0.10 0.01 0.15 14 1 0.13 0.24 0.05 0.06 -0.01 0.09 -0.12 -0.01 0.14 15 6 -0.06 -0.11 0.07 -0.22 0.00 0.08 0.01 0.00 -0.10 16 1 -0.28 0.00 0.10 -0.39 0.00 0.08 0.21 -0.01 -0.09 17 1 -0.03 -0.24 0.29 -0.15 0.00 0.26 -0.06 0.01 -0.30 18 6 0.06 -0.11 -0.08 -0.22 0.00 0.08 0.01 0.00 -0.10 19 1 0.28 -0.01 -0.10 -0.39 0.00 0.08 0.21 0.01 -0.09 20 1 0.03 -0.24 -0.29 -0.15 0.00 0.26 -0.06 -0.01 -0.30 21 6 0.00 -0.06 0.00 0.09 0.00 0.09 -0.01 0.00 0.02 22 1 0.00 -0.30 0.00 0.16 0.00 0.29 0.02 0.00 0.10 23 1 0.00 0.07 0.00 -0.11 0.00 0.06 -0.08 0.00 0.01 10 11 12 A A A Frequencies -- 456.2490 527.1917 535.0077 Red. masses -- 2.5007 5.0140 4.4471 Frc consts -- 0.3067 0.8211 0.7500 IR Inten -- 0.5443 1.2023 1.6785 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.05 -0.11 0.03 -0.11 0.00 -0.05 0.08 2 6 -0.09 0.01 0.08 -0.12 -0.01 0.13 -0.21 0.01 0.23 3 1 -0.02 0.03 0.01 -0.14 -0.05 0.16 -0.28 -0.05 0.29 4 6 0.19 -0.02 -0.08 0.02 0.14 0.17 -0.13 -0.11 -0.06 5 6 -0.19 -0.02 0.08 -0.02 0.14 -0.17 0.12 -0.11 0.06 6 6 -0.07 0.02 0.05 0.11 0.03 0.10 0.00 -0.05 -0.08 7 1 -0.07 0.01 0.02 0.06 0.01 -0.08 0.17 -0.07 -0.05 8 1 0.08 0.01 -0.02 -0.06 0.01 0.08 -0.17 -0.07 0.05 9 1 -0.56 -0.08 0.25 0.12 0.04 -0.30 0.28 -0.02 0.01 10 1 0.56 -0.08 -0.25 -0.12 0.04 0.30 -0.28 -0.02 -0.01 11 8 -0.02 0.02 0.03 -0.02 0.03 0.05 -0.01 0.05 0.08 12 8 0.02 0.02 -0.03 0.02 0.03 -0.05 0.01 0.05 -0.08 13 6 0.09 0.01 -0.08 0.12 -0.01 -0.13 0.21 0.01 -0.23 14 1 0.02 0.03 -0.01 0.14 -0.05 -0.16 0.28 -0.05 -0.29 15 6 0.00 -0.03 -0.01 0.16 -0.18 0.12 -0.06 0.09 -0.03 16 1 0.12 -0.05 -0.01 0.19 -0.13 0.14 -0.20 0.11 -0.03 17 1 -0.05 -0.02 -0.14 0.19 -0.14 0.17 -0.02 0.06 0.09 18 6 0.00 -0.03 0.01 -0.16 -0.18 -0.12 0.06 0.09 0.04 19 1 -0.12 -0.05 0.01 -0.19 -0.13 -0.14 0.20 0.11 0.03 20 1 0.05 -0.02 0.14 -0.19 -0.14 -0.17 0.02 0.06 -0.09 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 569.9061 695.6783 769.0830 Red. masses -- 5.8598 6.8216 1.2592 Frc consts -- 1.1213 1.9452 0.4388 IR Inten -- 3.3543 0.4102 16.3220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.34 0.02 0.00 0.02 -0.01 0.00 0.04 0.00 2 6 0.06 0.00 -0.09 0.14 -0.03 0.13 -0.01 0.02 0.02 3 1 0.12 -0.02 -0.10 -0.16 0.32 -0.08 -0.21 -0.07 0.20 4 6 0.10 -0.03 0.20 0.00 0.00 0.00 0.00 0.01 0.01 5 6 0.10 0.02 0.20 0.00 0.00 0.00 0.00 -0.01 0.01 6 6 -0.04 -0.34 0.02 0.00 -0.02 -0.01 0.00 -0.04 0.00 7 1 -0.03 -0.33 -0.03 0.04 -0.03 -0.05 0.05 -0.04 -0.02 8 1 -0.03 0.33 -0.03 0.04 0.03 -0.05 0.05 0.04 -0.02 9 1 0.10 -0.19 0.05 0.03 -0.01 -0.02 0.08 -0.02 -0.04 10 1 0.10 0.19 0.05 0.03 0.01 -0.02 0.08 0.02 -0.04 11 8 0.01 0.00 0.01 0.00 0.37 0.00 -0.01 -0.01 0.00 12 8 0.01 0.00 0.01 0.00 -0.37 0.00 -0.01 0.01 0.00 13 6 0.06 0.00 -0.09 0.14 0.03 0.13 -0.01 -0.02 0.02 14 1 0.12 0.02 -0.10 -0.16 -0.32 -0.08 -0.20 0.07 0.20 15 6 -0.15 -0.04 -0.12 -0.01 0.00 -0.01 0.05 0.00 -0.08 16 1 0.07 0.04 -0.08 -0.03 0.01 0.00 -0.36 0.26 0.02 17 1 -0.13 0.12 -0.23 0.00 0.00 0.02 0.09 -0.25 0.35 18 6 -0.15 0.04 -0.12 -0.01 0.00 -0.01 0.05 0.00 -0.08 19 1 0.07 -0.04 -0.08 -0.02 -0.01 0.00 -0.36 -0.26 0.02 20 1 -0.13 -0.12 -0.23 0.00 0.00 0.02 0.10 0.25 0.35 21 6 0.01 0.00 0.01 -0.22 0.00 -0.18 0.00 0.00 0.00 22 1 0.01 0.00 0.00 -0.22 0.00 -0.12 0.00 0.00 0.00 23 1 0.02 0.00 0.01 -0.43 0.00 -0.22 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 778.1732 788.6931 824.0716 Red. masses -- 5.5392 1.1473 2.2535 Frc consts -- 1.9763 0.4205 0.9016 IR Inten -- 1.1547 50.1227 16.0500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.02 0.02 0.02 -0.01 0.03 -0.11 -0.03 2 6 0.11 0.25 0.17 -0.02 0.02 0.03 0.08 0.07 0.04 3 1 0.16 0.26 0.14 -0.11 -0.01 0.10 -0.27 -0.10 0.36 4 6 0.00 -0.04 -0.06 -0.06 0.01 0.01 0.02 0.06 0.12 5 6 0.00 -0.04 0.06 -0.06 -0.01 0.01 -0.02 0.06 -0.12 6 6 0.04 0.07 -0.02 0.02 -0.02 -0.01 -0.03 -0.11 0.03 7 1 -0.27 0.13 0.23 0.40 -0.09 -0.25 0.22 -0.16 -0.19 8 1 0.28 0.13 -0.24 0.40 0.10 -0.25 -0.21 -0.16 0.19 9 1 0.10 -0.04 -0.01 0.40 0.06 -0.20 -0.19 0.02 -0.03 10 1 -0.10 -0.04 0.01 0.40 -0.06 -0.20 0.19 0.02 0.03 11 8 -0.16 -0.14 -0.09 0.00 -0.01 -0.01 -0.01 -0.03 -0.01 12 8 0.16 -0.14 0.09 -0.01 0.01 -0.01 0.01 -0.03 0.01 13 6 -0.11 0.25 -0.17 -0.02 -0.02 0.03 -0.08 0.07 -0.04 14 1 -0.16 0.26 -0.13 -0.11 0.01 0.10 0.26 -0.10 -0.36 15 6 0.05 -0.03 0.00 0.00 0.01 0.02 -0.09 0.04 -0.01 16 1 -0.05 -0.04 0.00 0.11 -0.07 -0.01 0.11 0.05 0.00 17 1 0.09 -0.03 0.11 -0.01 0.08 -0.10 -0.15 0.05 -0.22 18 6 -0.05 -0.03 0.00 0.00 -0.01 0.02 0.09 0.04 0.01 19 1 0.05 -0.04 0.00 0.11 0.07 -0.01 -0.10 0.05 0.00 20 1 -0.09 -0.03 -0.11 -0.01 -0.08 -0.10 0.15 0.05 0.22 21 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.17 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 23 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 19 20 21 A A A Frequencies -- 860.7559 862.1847 931.7542 Red. masses -- 1.3584 1.1681 1.6623 Frc consts -- 0.5930 0.5116 0.8503 IR Inten -- 18.2556 14.2083 1.7904 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 -0.01 0.03 0.01 -0.02 -0.01 -0.09 0.01 2 6 0.06 0.00 -0.02 -0.01 0.03 0.02 -0.01 -0.02 0.01 3 1 -0.46 -0.28 0.49 -0.28 -0.11 0.28 -0.04 -0.01 0.01 4 6 0.00 -0.03 -0.05 0.05 0.02 -0.03 0.11 0.04 0.03 5 6 0.02 -0.04 0.03 0.04 0.00 -0.04 -0.11 0.04 -0.03 6 6 0.00 0.07 0.00 0.03 -0.04 -0.02 0.01 -0.08 -0.01 7 1 -0.16 0.10 0.12 0.13 -0.06 -0.13 -0.48 0.03 0.26 8 1 0.20 0.11 -0.16 0.06 0.02 -0.08 0.49 0.03 -0.27 9 1 -0.05 -0.06 0.05 -0.35 -0.04 0.15 0.26 0.07 -0.21 10 1 -0.09 -0.04 0.01 -0.34 0.06 0.15 -0.27 0.07 0.21 11 8 0.03 0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 12 8 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 13 6 -0.06 -0.01 0.03 0.01 -0.02 0.01 0.01 -0.02 -0.01 14 1 0.32 -0.22 -0.35 -0.42 0.20 0.43 0.05 -0.01 -0.02 15 6 0.02 -0.02 0.02 -0.02 -0.01 0.01 -0.02 0.04 -0.06 16 1 0.03 -0.04 0.01 0.07 -0.11 -0.03 -0.16 0.07 -0.05 17 1 0.01 -0.03 0.01 0.01 0.15 -0.08 0.04 0.05 0.08 18 6 -0.03 -0.02 -0.01 -0.02 0.01 0.02 0.02 0.03 0.06 19 1 0.00 0.00 -0.02 0.08 0.12 -0.03 0.16 0.07 0.05 20 1 -0.01 -0.08 -0.05 0.01 -0.13 -0.07 -0.04 0.06 -0.08 21 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 -0.06 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 23 1 0.00 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 945.5559 958.4764 970.0061 Red. masses -- 1.4368 1.4857 2.0522 Frc consts -- 0.7568 0.8042 1.1377 IR Inten -- 0.0790 0.0000 56.4992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.00 0.04 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.02 0.01 0.01 0.00 0.04 -0.01 0.02 3 1 0.12 0.17 -0.20 0.02 -0.01 0.01 0.38 -0.30 0.14 4 6 0.06 0.01 0.01 0.10 -0.02 -0.06 0.00 0.00 0.01 5 6 0.07 -0.01 0.01 -0.10 -0.02 0.06 0.00 0.00 -0.01 6 6 -0.03 0.06 0.05 0.00 0.04 0.01 0.00 0.00 0.00 7 1 0.46 -0.05 -0.22 0.22 -0.02 -0.16 -0.03 0.01 0.03 8 1 0.46 0.05 -0.22 -0.21 -0.02 0.16 0.03 0.01 -0.03 9 1 -0.25 -0.01 0.18 0.50 0.01 -0.25 -0.01 0.00 0.00 10 1 -0.24 0.01 0.17 -0.50 0.01 0.25 0.01 0.00 0.00 11 8 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.12 0.00 12 8 -0.01 0.01 -0.01 0.00 0.01 0.00 0.01 0.12 0.00 13 6 -0.01 -0.01 0.02 -0.01 0.01 0.00 -0.04 0.00 -0.02 14 1 0.12 -0.17 -0.20 -0.02 -0.01 -0.01 -0.39 -0.30 -0.14 15 6 -0.04 0.06 -0.05 -0.05 -0.01 0.05 0.00 0.00 -0.01 16 1 -0.05 0.16 0.00 0.18 -0.05 0.03 -0.04 -0.01 -0.02 17 1 -0.08 -0.08 -0.03 -0.14 -0.04 -0.20 0.02 0.01 0.02 18 6 -0.04 -0.06 -0.05 0.05 -0.01 -0.05 0.00 0.00 0.01 19 1 -0.06 -0.16 0.00 -0.18 -0.05 -0.03 0.04 -0.01 0.02 20 1 -0.08 0.08 -0.03 0.14 -0.04 0.20 -0.02 0.01 -0.02 21 6 0.02 0.00 0.01 0.00 -0.02 0.00 0.00 -0.22 0.00 22 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.63 0.00 23 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.04 0.00 25 26 27 A A A Frequencies -- 992.4050 997.4109 1006.3321 Red. masses -- 1.4932 2.3957 1.6743 Frc consts -- 0.8665 1.4042 0.9990 IR Inten -- 0.7627 4.0096 0.6903 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.10 -0.07 0.02 -0.03 -0.06 0.05 2 6 -0.02 0.00 -0.01 0.01 -0.02 -0.04 -0.02 -0.01 0.00 3 1 0.02 -0.07 0.04 -0.08 -0.20 0.18 0.01 0.01 -0.03 4 6 0.00 0.00 0.00 -0.01 -0.02 0.04 -0.05 0.01 -0.03 5 6 0.00 0.00 0.00 -0.01 0.02 0.04 0.05 0.02 0.03 6 6 0.01 0.01 0.00 0.10 0.07 0.02 0.03 -0.06 -0.05 7 1 0.01 0.01 0.05 0.03 0.12 0.44 -0.33 0.02 0.13 8 1 0.01 -0.01 0.05 0.03 -0.13 0.44 0.33 0.02 -0.12 9 1 0.02 0.01 0.01 0.17 0.13 0.03 -0.01 0.18 0.17 10 1 0.02 -0.01 0.01 0.17 -0.13 0.03 0.02 0.18 -0.17 11 8 -0.02 0.00 0.05 0.03 0.02 0.01 -0.01 0.01 0.00 12 8 -0.02 0.00 0.05 0.03 -0.02 0.01 0.01 0.01 0.00 13 6 -0.02 0.00 -0.01 0.01 0.02 -0.04 0.02 -0.01 0.00 14 1 0.02 0.07 0.04 -0.08 0.20 0.18 -0.01 0.01 0.03 15 6 -0.01 0.02 -0.01 -0.11 0.15 -0.08 -0.01 0.01 0.14 16 1 -0.01 0.02 -0.01 -0.08 0.12 -0.06 0.42 0.12 0.16 17 1 -0.01 0.02 -0.01 -0.03 0.22 -0.06 -0.08 0.12 -0.20 18 6 -0.01 -0.02 -0.01 -0.11 -0.15 -0.08 0.01 0.01 -0.14 19 1 -0.01 -0.02 -0.01 -0.07 -0.12 -0.06 -0.42 0.12 -0.16 20 1 -0.01 -0.02 -0.01 -0.04 -0.22 -0.06 0.08 0.12 0.20 21 6 0.12 0.00 -0.14 -0.05 0.00 0.01 0.00 -0.01 0.00 22 1 0.31 0.00 0.64 -0.08 0.00 -0.14 0.00 -0.04 0.00 23 1 -0.63 0.00 -0.19 0.12 0.00 0.03 0.00 0.05 0.00 28 29 30 A A A Frequencies -- 1036.7778 1043.7067 1049.3994 Red. masses -- 1.1222 1.7906 2.1143 Frc consts -- 0.7107 1.1493 1.3718 IR Inten -- 4.8462 35.4727 12.8438 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.00 0.00 0.13 -0.08 -0.03 2 6 -0.02 0.00 -0.03 0.00 -0.03 0.01 0.00 0.02 -0.04 3 1 -0.17 0.09 -0.04 0.40 -0.42 0.21 -0.11 -0.05 0.08 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 -0.06 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 0.06 6 6 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.13 -0.08 0.03 7 1 0.03 -0.01 -0.03 0.09 -0.03 -0.11 0.14 -0.12 -0.19 8 1 -0.03 -0.01 0.03 0.09 0.03 -0.11 -0.14 -0.12 0.19 9 1 0.01 0.00 0.00 -0.04 -0.02 0.01 0.19 0.29 0.13 10 1 -0.01 0.00 0.00 -0.04 0.02 0.01 -0.19 0.29 -0.13 11 8 -0.04 -0.02 0.01 0.05 -0.05 0.03 -0.02 0.01 -0.03 12 8 0.04 -0.02 -0.01 0.05 0.05 0.03 0.02 0.01 0.03 13 6 0.02 0.00 0.03 0.00 0.03 0.01 0.00 0.02 0.04 14 1 0.17 0.09 0.04 0.41 0.42 0.22 0.11 -0.04 -0.08 15 6 0.01 0.00 0.00 0.01 -0.01 0.01 0.13 0.01 0.01 16 1 -0.01 0.01 0.00 0.02 0.04 0.03 0.01 0.27 0.10 17 1 0.01 0.00 0.02 -0.04 -0.11 -0.01 0.22 0.11 0.25 18 6 -0.01 0.00 0.00 0.01 0.01 0.01 -0.13 0.01 -0.01 19 1 0.01 0.01 0.00 0.02 -0.04 0.03 -0.01 0.27 -0.10 20 1 -0.01 0.00 -0.02 -0.04 0.11 -0.01 -0.22 0.11 -0.25 21 6 0.00 0.02 0.00 -0.18 0.00 -0.14 0.00 -0.05 0.00 22 1 0.00 -0.56 0.00 -0.15 0.00 -0.15 0.00 0.14 0.00 23 1 0.00 0.77 0.00 -0.13 0.00 -0.11 0.00 -0.10 0.00 31 32 33 A A A Frequencies -- 1064.7014 1091.6410 1111.7223 Red. masses -- 3.9902 2.7106 1.7734 Frc consts -- 2.6650 1.9032 1.2914 IR Inten -- 0.2494 21.4374 15.6180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 -0.03 0.01 -0.01 -0.01 0.08 -0.01 2 6 -0.18 0.02 -0.18 -0.13 -0.03 -0.11 0.06 0.01 0.04 3 1 -0.38 -0.09 0.09 0.04 -0.34 0.11 -0.09 0.13 -0.01 4 6 -0.01 0.00 0.03 0.00 -0.03 -0.02 -0.02 -0.07 -0.08 5 6 0.01 0.00 -0.03 0.00 0.03 -0.02 -0.02 0.07 -0.08 6 6 0.04 0.02 -0.01 -0.03 -0.01 -0.01 -0.01 -0.08 -0.01 7 1 -0.06 0.03 0.02 0.13 -0.03 0.02 0.14 -0.06 0.37 8 1 0.06 0.03 -0.02 0.13 0.03 0.02 0.15 0.06 0.37 9 1 -0.08 -0.14 -0.08 -0.04 -0.01 -0.03 -0.07 0.02 -0.08 10 1 0.08 -0.14 0.08 -0.04 0.01 -0.03 -0.07 -0.02 -0.08 11 8 -0.13 0.05 -0.11 0.06 0.14 0.02 -0.03 -0.05 -0.01 12 8 0.13 0.05 0.11 0.06 -0.14 0.02 -0.03 0.05 -0.01 13 6 0.18 0.02 0.18 -0.13 0.03 -0.11 0.06 -0.01 0.04 14 1 0.38 -0.09 -0.09 0.05 0.34 0.11 -0.09 -0.13 -0.01 15 6 -0.05 0.00 -0.02 0.02 0.00 0.04 0.02 0.06 0.06 16 1 -0.03 -0.08 -0.04 0.15 0.21 0.12 0.26 0.33 0.17 17 1 -0.08 -0.07 -0.06 -0.18 -0.34 -0.13 -0.12 -0.20 -0.07 18 6 0.05 0.00 0.02 0.02 0.00 0.04 0.02 -0.06 0.06 19 1 0.03 -0.08 0.04 0.15 -0.21 0.12 0.26 -0.34 0.17 20 1 0.08 -0.07 0.07 -0.18 0.34 -0.13 -0.12 0.20 -0.07 21 6 0.00 -0.21 0.00 0.10 0.00 0.10 -0.02 0.00 -0.02 22 1 0.00 0.56 0.00 0.09 0.00 0.10 -0.02 0.00 -0.03 23 1 0.00 -0.03 0.00 0.22 0.00 0.10 -0.07 0.00 -0.03 34 35 36 A A A Frequencies -- 1140.7009 1141.6781 1167.4056 Red. masses -- 1.3702 1.1135 2.5705 Frc consts -- 1.0505 0.8551 2.0640 IR Inten -- 4.6080 1.6788 184.5390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 0.02 -0.02 0.00 0.01 -0.01 0.01 0.01 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.07 3 1 0.15 -0.06 -0.03 0.01 0.01 -0.02 -0.47 0.38 -0.22 4 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 5 6 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 0.02 -0.01 6 6 -0.07 -0.05 0.02 0.02 0.00 -0.01 -0.01 -0.01 0.01 7 1 0.25 -0.06 0.26 0.05 0.01 0.08 0.06 -0.01 0.07 8 1 0.25 0.06 0.26 -0.05 0.01 -0.07 0.06 0.01 0.07 9 1 -0.08 -0.11 -0.09 0.00 0.01 0.01 -0.01 0.06 0.03 10 1 -0.08 0.11 -0.09 0.00 0.02 -0.01 -0.01 -0.06 0.03 11 8 0.01 0.02 0.00 0.00 0.00 0.00 0.14 -0.04 0.11 12 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.14 0.04 0.11 13 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.07 14 1 0.15 0.06 -0.03 -0.01 0.01 0.02 -0.47 -0.38 -0.22 15 6 0.05 0.04 0.00 0.03 0.00 -0.06 0.01 -0.02 0.00 16 1 -0.13 -0.26 -0.11 0.09 0.41 0.11 -0.05 -0.06 -0.02 17 1 0.23 0.33 0.21 -0.18 -0.50 -0.11 0.00 0.00 -0.03 18 6 0.05 -0.04 0.00 -0.03 0.00 0.06 0.01 0.02 0.00 19 1 -0.13 0.25 -0.11 -0.09 0.42 -0.11 -0.05 0.06 -0.02 20 1 0.23 -0.32 0.21 0.18 -0.50 0.11 0.00 0.00 -0.03 21 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.13 0.00 -0.10 22 1 0.01 0.00 0.01 0.00 -0.01 0.00 -0.03 0.00 0.07 23 1 0.03 0.00 0.01 0.00 -0.01 0.00 0.07 0.00 -0.04 37 38 39 A A A Frequencies -- 1173.5373 1190.3363 1192.2798 Red. masses -- 1.2154 1.0331 1.3284 Frc consts -- 0.9862 0.8624 1.1126 IR Inten -- 4.0068 0.0073 3.4721 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.03 0.01 0.01 0.02 0.00 0.01 0.00 2 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.05 -0.06 0.04 3 1 0.07 -0.03 0.00 0.06 -0.03 0.01 -0.37 0.39 -0.20 4 6 0.00 -0.04 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.04 -0.05 0.01 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 0.03 -0.01 0.01 -0.02 0.00 0.01 0.00 7 1 0.04 -0.04 0.02 -0.30 0.00 -0.49 -0.03 0.01 -0.05 8 1 0.04 0.04 0.02 0.30 0.00 0.49 0.03 0.01 0.05 9 1 0.07 0.61 0.30 -0.05 -0.31 -0.16 -0.01 -0.06 -0.03 10 1 0.07 -0.61 0.30 0.05 -0.31 0.16 0.01 -0.06 0.03 11 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.03 0.05 -0.03 12 8 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.03 0.05 0.03 13 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.05 -0.06 -0.04 14 1 0.07 0.03 0.00 -0.06 -0.03 -0.01 0.37 0.39 0.20 15 6 -0.01 -0.06 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.03 0.18 0.06 0.01 0.00 0.00 17 1 0.05 0.05 0.05 0.03 0.06 -0.01 0.01 0.01 0.01 18 6 -0.01 0.06 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.00 -0.03 0.18 -0.06 -0.01 0.00 0.00 20 1 0.05 -0.05 0.05 -0.03 0.06 0.01 -0.01 0.01 -0.01 21 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.04 0.00 22 1 0.01 0.00 0.01 0.00 0.02 0.00 0.00 -0.35 0.00 23 1 0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.42 0.00 40 41 42 A A A Frequencies -- 1201.4214 1269.9880 1276.9452 Red. masses -- 1.1077 1.1119 1.5409 Frc consts -- 0.9421 1.0566 1.4803 IR Inten -- 1.8897 15.8620 4.4469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.01 0.00 -0.02 0.03 -0.02 2 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 0.00 -0.03 -0.02 0.01 0.00 -0.04 0.01 0.00 4 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 6 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.03 -0.02 7 1 -0.19 -0.01 -0.24 0.04 0.01 0.06 -0.18 -0.02 -0.20 8 1 -0.19 0.01 -0.24 -0.04 0.01 -0.06 -0.18 0.02 -0.20 9 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.15 0.10 10 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.15 0.10 11 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.00 -0.03 0.02 0.01 0.00 -0.04 -0.01 0.00 15 6 0.00 0.04 0.00 0.04 -0.04 0.04 0.01 0.15 0.00 16 1 0.24 0.37 0.14 -0.46 0.18 0.07 0.24 -0.34 -0.14 17 1 0.19 0.34 0.17 -0.07 0.21 -0.44 -0.02 -0.30 0.28 18 6 0.00 -0.04 0.00 -0.04 -0.04 -0.04 0.01 -0.15 0.00 19 1 0.23 -0.37 0.14 0.46 0.18 -0.07 0.24 0.34 -0.14 20 1 0.19 -0.34 0.17 0.07 0.21 0.44 -0.02 0.30 0.27 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 1 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.00 0.09 23 1 0.03 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.01 43 44 45 A A A Frequencies -- 1285.3414 1287.3965 1301.8298 Red. masses -- 1.4491 1.1223 1.5250 Frc consts -- 1.4105 1.0959 1.5228 IR Inten -- 39.1957 2.5345 9.8492 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 0.00 0.00 0.00 0.03 -0.01 0.03 2 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.06 -0.05 0.04 3 1 0.01 0.00 -0.01 -0.04 0.02 -0.02 -0.10 0.14 -0.08 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.01 6 6 0.03 0.03 0.02 0.00 0.00 0.00 -0.03 -0.01 -0.03 7 1 0.15 0.02 0.17 -0.02 0.00 -0.03 0.08 0.00 0.14 8 1 0.15 -0.02 0.17 -0.02 0.00 -0.03 -0.08 0.00 -0.14 9 1 -0.02 -0.13 -0.08 0.01 0.02 0.01 -0.03 -0.19 -0.11 10 1 -0.02 0.14 -0.08 0.01 -0.02 0.01 0.03 -0.19 0.11 11 8 0.00 0.00 0.00 0.02 -0.01 0.02 0.05 0.03 0.03 12 8 0.00 0.00 0.00 0.02 0.01 0.02 -0.05 0.03 -0.03 13 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.06 -0.05 -0.04 14 1 0.01 0.00 -0.01 -0.04 -0.02 -0.02 0.11 0.13 0.08 15 6 -0.08 -0.09 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 16 1 0.45 -0.09 -0.01 0.02 -0.02 -0.01 0.06 0.06 0.03 17 1 0.09 -0.15 0.40 0.00 -0.02 0.03 0.04 0.06 0.04 18 6 -0.08 0.09 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 19 1 0.45 0.09 -0.01 0.02 0.02 -0.01 -0.06 0.06 -0.03 20 1 0.09 0.15 0.40 0.00 0.02 0.03 -0.04 0.06 -0.04 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 -0.13 0.00 22 1 0.00 0.00 -0.01 -0.17 0.00 -0.67 0.00 0.60 0.00 23 1 -0.01 0.00 0.00 -0.71 0.00 -0.07 0.00 0.58 0.00 46 47 48 A A A Frequencies -- 1305.4199 1345.4742 1394.4697 Red. masses -- 1.3634 1.8490 4.6165 Frc consts -- 1.3689 1.9721 5.2891 IR Inten -- 2.3033 17.2343 35.7041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.06 0.05 -0.05 0.05 0.12 0.08 0.04 2 6 0.03 -0.02 0.02 0.00 0.00 0.00 -0.09 0.30 0.03 3 1 -0.06 0.07 -0.04 0.01 -0.01 0.01 0.42 0.10 -0.01 4 6 0.01 -0.06 0.03 0.00 0.03 -0.01 -0.03 0.18 -0.07 5 6 -0.01 -0.06 -0.03 0.00 0.03 0.01 -0.03 -0.18 -0.07 6 6 0.05 0.02 0.06 -0.05 -0.05 -0.05 0.12 -0.08 0.04 7 1 -0.20 0.01 -0.31 -0.03 -0.03 0.01 -0.09 -0.01 0.22 8 1 0.20 0.01 0.31 0.03 -0.03 0.00 -0.09 0.01 0.21 9 1 0.06 0.40 0.23 -0.02 -0.19 -0.11 -0.06 -0.03 0.03 10 1 -0.06 0.40 -0.23 0.02 -0.19 0.11 -0.06 0.03 0.03 11 8 0.02 0.02 0.01 0.00 0.00 0.00 0.02 0.03 0.00 12 8 -0.02 0.02 -0.01 0.00 0.00 0.00 0.02 -0.03 0.00 13 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 -0.09 -0.30 0.03 14 1 0.06 0.07 0.04 -0.01 -0.01 -0.01 0.42 -0.10 -0.01 15 6 0.00 0.03 -0.01 0.11 0.11 0.09 -0.02 0.02 0.00 16 1 -0.12 -0.14 -0.07 -0.15 -0.42 -0.15 -0.09 -0.10 -0.04 17 1 -0.08 -0.14 -0.08 -0.17 -0.38 -0.10 -0.13 -0.18 -0.13 18 6 0.00 0.03 0.01 -0.11 0.11 -0.09 -0.02 -0.02 0.00 19 1 0.12 -0.14 0.07 0.15 -0.42 0.15 -0.09 0.10 -0.04 20 1 0.08 -0.14 0.08 0.17 -0.38 0.10 -0.13 0.18 -0.13 21 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 22 1 0.00 0.24 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.03 23 1 0.00 0.23 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 49 50 51 A A A Frequencies -- 1441.6166 1557.3601 1607.2378 Red. masses -- 3.4401 8.7820 7.9797 Frc consts -- 4.2123 12.5493 12.1451 IR Inten -- 1.2829 17.1174 5.9547 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.02 0.20 0.11 0.13 0.19 0.16 0.15 0.33 2 6 -0.01 0.01 0.00 -0.01 -0.36 0.02 -0.02 -0.01 0.00 3 1 0.04 0.00 -0.01 -0.11 -0.09 -0.22 0.05 0.01 -0.04 4 6 -0.04 -0.21 -0.09 -0.06 0.34 -0.18 0.12 -0.19 0.32 5 6 -0.04 0.21 -0.09 -0.06 -0.34 -0.18 -0.12 -0.19 -0.33 6 6 0.12 -0.02 0.20 0.11 -0.13 0.19 -0.16 0.15 -0.33 7 1 -0.23 -0.05 -0.38 0.05 -0.09 0.09 0.09 0.14 0.06 8 1 -0.23 0.06 -0.38 0.05 0.09 0.09 -0.09 0.14 -0.06 9 1 -0.11 -0.20 -0.29 -0.07 -0.05 -0.02 -0.03 0.32 0.05 10 1 -0.11 0.20 -0.29 -0.07 0.05 -0.02 0.03 0.32 -0.05 11 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 6 -0.01 -0.01 0.00 -0.01 0.36 0.02 0.02 0.00 0.00 14 1 0.04 0.00 -0.01 -0.11 0.09 -0.22 -0.05 0.01 0.03 15 6 -0.03 0.01 -0.03 -0.02 0.02 -0.01 0.04 -0.01 0.04 16 1 -0.14 -0.13 -0.07 -0.12 -0.11 -0.04 0.16 0.10 0.04 17 1 -0.06 -0.09 -0.06 -0.07 -0.10 -0.08 0.03 0.05 0.06 18 6 -0.03 -0.01 -0.03 -0.02 -0.02 -0.01 -0.04 -0.01 -0.04 19 1 -0.14 0.13 -0.07 -0.12 0.11 -0.04 -0.16 0.10 -0.04 20 1 -0.06 0.09 -0.06 -0.07 0.10 -0.08 -0.03 0.06 -0.06 21 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2015 2661.2386 2675.5167 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4729 4.5697 4.5945 IR Inten -- 1.5040 25.0313 69.6849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 15 6 0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 16 1 0.00 -0.17 0.43 0.00 0.00 0.00 0.00 0.17 -0.42 17 1 -0.48 0.18 0.16 0.00 0.00 0.00 0.48 -0.19 -0.17 18 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.05 19 1 0.00 -0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 -0.42 20 1 0.48 0.18 -0.16 0.00 0.00 0.00 0.48 0.19 -0.16 21 6 0.00 0.00 0.00 -0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.61 0.00 -0.15 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.08 0.00 -0.77 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4891 2737.0315 2738.5904 Red. masses -- 1.0403 1.0584 1.0649 Frc consts -- 4.4667 4.6715 4.7054 IR Inten -- 28.9515 1.0241 25.8000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 -0.04 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 3 1 0.01 0.01 0.02 0.04 0.08 0.08 -0.09 -0.17 -0.18 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.04 0.01 7 1 0.00 0.00 0.00 -0.05 -0.33 0.04 0.08 0.54 -0.06 8 1 0.00 0.00 0.00 0.05 -0.32 -0.03 -0.07 0.48 0.05 9 1 0.00 0.00 -0.01 -0.03 0.04 -0.06 0.06 -0.07 0.11 10 1 0.00 0.00 -0.01 0.04 0.04 0.06 -0.06 -0.07 -0.11 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.01 14 1 0.01 -0.01 0.02 -0.04 0.08 -0.08 0.09 -0.18 0.18 15 6 0.00 0.00 0.00 0.02 -0.02 0.02 0.01 -0.01 0.01 16 1 0.00 0.00 0.01 0.03 0.16 -0.43 0.01 0.07 -0.21 17 1 0.00 0.00 0.00 -0.35 0.13 0.15 -0.16 0.06 0.07 18 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 -0.01 19 1 0.00 0.00 0.01 -0.03 0.15 0.43 -0.02 0.11 0.31 20 1 0.00 0.00 0.00 0.35 0.13 -0.15 0.24 0.09 -0.10 21 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.10 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7435 2742.8084 2748.2262 Red. masses -- 1.0474 1.0707 1.0742 Frc consts -- 4.6286 4.7458 4.7802 IR Inten -- 39.1393 9.6970 204.9327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 -0.05 -0.01 0.00 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.04 -0.03 3 1 0.01 0.01 0.01 -0.07 -0.13 -0.14 0.20 0.42 0.43 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 0.00 0.05 -0.01 0.00 -0.02 0.00 7 1 0.02 0.11 -0.01 -0.09 -0.62 0.07 0.04 0.29 -0.03 8 1 0.03 -0.22 -0.02 -0.09 0.64 0.07 -0.04 0.28 0.03 9 1 -0.01 0.01 -0.01 0.06 -0.08 0.12 0.02 -0.02 0.03 10 1 0.01 0.01 0.01 0.06 0.07 0.11 -0.02 -0.02 -0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.04 0.03 14 1 -0.01 0.03 -0.03 -0.06 0.13 -0.13 -0.21 0.43 -0.44 15 6 -0.03 0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 16 1 -0.04 -0.18 0.51 -0.01 -0.04 0.12 0.00 0.01 -0.04 17 1 0.41 -0.14 -0.17 0.08 -0.03 -0.03 -0.02 0.01 0.01 18 6 -0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 19 1 -0.03 0.17 0.46 -0.01 0.04 0.12 0.00 0.01 0.03 20 1 0.37 0.13 -0.16 0.08 0.03 -0.04 0.02 0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2754.8434 2758.5176 2769.1150 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.1274 65.8389 57.1356 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 2 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 3 1 0.21 0.44 0.46 0.01 0.02 0.02 -0.04 -0.09 -0.09 4 6 -0.01 0.00 -0.01 0.02 0.03 0.04 -0.02 -0.02 -0.04 5 6 -0.01 0.00 -0.01 -0.02 0.03 -0.04 -0.02 0.02 -0.04 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 7 1 -0.02 -0.15 0.02 -0.02 -0.17 0.02 0.03 0.18 -0.02 8 1 -0.02 0.15 0.02 0.02 -0.17 -0.02 0.03 -0.18 -0.02 9 1 0.08 -0.09 0.14 0.28 -0.34 0.52 0.28 -0.33 0.50 10 1 0.08 0.09 0.14 -0.28 -0.34 -0.52 0.28 0.33 0.51 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.04 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 14 1 0.21 -0.43 0.44 -0.01 0.02 -0.02 -0.04 0.09 -0.09 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 17 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 20 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.923601668.808851815.07064 X 0.99938 -0.00004 0.03515 Y 0.00004 1.00000 -0.00016 Z -0.03515 0.00017 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95334 1.08145 0.99431 1 imaginary frequencies ignored. Zero-point vibrational energy 469022.8 (Joules/Mol) 112.09913 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.91 183.01 228.29 262.48 293.49 (Kelvin) 323.35 368.86 517.03 656.44 758.51 769.76 819.97 1000.92 1106.54 1119.62 1134.75 1185.65 1238.43 1240.49 1340.58 1360.44 1379.03 1395.62 1427.85 1435.05 1447.89 1491.69 1501.66 1509.85 1531.87 1570.63 1599.52 1641.21 1642.62 1679.63 1688.46 1712.63 1715.42 1728.58 1827.23 1837.24 1849.32 1852.27 1873.04 1878.21 1935.83 2006.33 2074.16 2240.69 2312.45 3817.36 3828.92 3849.47 3883.96 3937.97 3940.22 3940.44 3946.28 3954.08 3963.60 3968.89 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189103 Thermal correction to Gibbs Free Energy= 0.144096 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182005 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.657 94.727 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.343 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.594 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.525761D-66 -66.279212 -152.613525 Total V=0 0.776111D+16 15.889924 36.587902 Vib (Bot) 0.119095D-79 -79.924106 -184.032054 Vib (Bot) 1 0.267276D+01 0.426960 0.983111 Vib (Bot) 2 0.160383D+01 0.205158 0.472394 Vib (Bot) 3 0.127464D+01 0.105388 0.242665 Vib (Bot) 4 0.110004D+01 0.041409 0.095348 Vib (Bot) 5 0.975991D+00 -0.010554 -0.024302 Vib (Bot) 6 0.878395D+00 -0.056310 -0.129659 Vib (Bot) 7 0.758966D+00 -0.119778 -0.275798 Vib (Bot) 8 0.510269D+00 -0.292201 -0.672818 Vib (Bot) 9 0.373951D+00 -0.427185 -0.983631 Vib (Bot) 10 0.304153D+00 -0.516908 -1.190224 Vib (Bot) 11 0.297532D+00 -0.526466 -1.212233 Vib (Bot) 12 0.270079D+00 -0.568509 -1.309041 Vib (V=0) 0.175805D+03 2.245030 5.169373 Vib (V=0) 1 0.321913D+01 0.507738 1.169110 Vib (V=0) 2 0.217996D+01 0.338449 0.779307 Vib (V=0) 3 0.186920D+01 0.271656 0.625511 Vib (V=0) 4 0.170834D+01 0.232575 0.535523 Vib (V=0) 5 0.159661D+01 0.203199 0.467884 Vib (V=0) 6 0.151073D+01 0.179187 0.412594 Vib (V=0) 7 0.140886D+01 0.148868 0.342782 Vib (V=0) 8 0.121440D+01 0.084363 0.194254 Vib (V=0) 9 0.112437D+01 0.050910 0.117224 Vib (V=0) 10 0.108524D+01 0.035527 0.081804 Vib (V=0) 11 0.108183D+01 0.034159 0.078653 Vib (V=0) 12 0.106828D+01 0.028685 0.066050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598845D+06 5.777315 13.302758 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015741 0.000000748 -0.000020072 2 6 -0.000011784 0.000001382 0.000014146 3 1 -0.000009796 0.000000621 0.000000758 4 6 -0.000006439 0.000013546 -0.000010487 5 6 0.000006551 -0.000000827 0.000006681 6 6 -0.000009849 -0.000000470 0.000016970 7 1 0.000001946 -0.000003058 -0.000001209 8 1 -0.000004207 -0.000003824 0.000003385 9 1 -0.000000155 -0.000000156 0.000000100 10 1 0.000000187 0.000000114 0.000000347 11 8 -0.000008434 -0.000001638 -0.000004266 12 8 0.000010881 -0.000001163 0.000004049 13 6 0.000012413 -0.000001544 -0.000010841 14 1 0.000003420 -0.000000036 0.000003348 15 6 0.000002578 0.000000008 0.000001700 16 1 -0.000001991 0.000000292 -0.000000098 17 1 0.000000609 -0.000000161 0.000002059 18 6 -0.000007900 -0.000000425 -0.000000427 19 1 0.000006771 0.000001891 -0.000000966 20 1 -0.000001152 -0.000001331 -0.000003633 21 6 0.000000457 -0.000004151 -0.000001411 22 1 0.000000011 0.000000020 -0.000000122 23 1 0.000000141 0.000000160 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020072 RMS 0.000006195 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011968 RMS 0.000002201 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08306 0.00089 0.00187 0.00316 0.00491 Eigenvalues --- 0.00728 0.00934 0.00962 0.01165 0.01358 Eigenvalues --- 0.01615 0.01668 0.01840 0.01921 0.02235 Eigenvalues --- 0.02450 0.02663 0.02709 0.02980 0.03100 Eigenvalues --- 0.03493 0.04362 0.04844 0.04964 0.05100 Eigenvalues --- 0.05180 0.05632 0.05701 0.06459 0.06727 Eigenvalues --- 0.07133 0.07468 0.08532 0.08930 0.09794 Eigenvalues --- 0.10226 0.10383 0.10814 0.12704 0.18945 Eigenvalues --- 0.21061 0.21954 0.22515 0.23480 0.23879 Eigenvalues --- 0.24785 0.25146 0.25176 0.26386 0.26528 Eigenvalues --- 0.26808 0.27564 0.28173 0.29427 0.30625 Eigenvalues --- 0.31881 0.32373 0.33749 0.35916 0.41911 Eigenvalues --- 0.48624 0.50812 0.57490 Eigenvectors required to have negative eigenvalues: R15 R1 D43 R2 D37 1 -0.52525 -0.48943 -0.19379 -0.18567 -0.18285 D39 D78 R16 D38 R8 1 0.17283 0.17279 -0.16283 0.15853 0.15575 Angle between quadratic step and forces= 61.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038368 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05015 -0.00001 0.00000 -0.00230 -0.00230 4.04785 R2 4.45971 -0.00001 0.00000 -0.00098 -0.00098 4.45873 R3 2.62347 0.00001 0.00000 0.00013 0.00013 2.62360 R4 2.05827 0.00000 0.00000 0.00006 0.00006 2.05833 R5 2.85358 0.00000 0.00000 0.00010 0.00010 2.85367 R6 2.02803 0.00000 0.00000 0.00009 0.00009 2.02812 R7 2.66706 0.00001 0.00000 0.00020 0.00020 2.66726 R8 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R9 4.40279 0.00000 0.00000 -0.00126 -0.00126 4.40153 R10 2.66062 0.00001 0.00000 0.00001 0.00001 2.66063 R11 2.62374 -0.00001 0.00000 -0.00014 -0.00014 2.62360 R12 2.05225 0.00000 0.00000 0.00002 0.00002 2.05227 R13 2.05229 0.00000 0.00000 -0.00002 -0.00002 2.05227 R14 2.05839 0.00000 0.00000 -0.00006 -0.00006 2.05833 R15 4.04561 0.00001 0.00000 0.00223 0.00223 4.04785 R16 4.45806 0.00000 0.00000 0.00067 0.00067 4.45873 R17 2.85376 0.00000 0.00000 -0.00008 -0.00008 2.85367 R18 2.66747 -0.00001 0.00000 -0.00020 -0.00020 2.66726 R19 2.74581 0.00000 0.00000 0.00009 0.00009 2.74589 R20 2.74598 0.00000 0.00000 -0.00009 -0.00009 2.74589 R21 2.02821 0.00000 0.00000 -0.00009 -0.00009 2.02812 R22 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R23 2.10002 0.00000 0.00000 0.00002 0.00002 2.10003 R24 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R25 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 R26 2.10006 0.00000 0.00000 -0.00003 -0.00003 2.10003 R27 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R28 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 1.70179 0.00000 0.00000 0.00048 0.00048 1.70227 A2 1.71220 0.00000 0.00000 0.00007 0.00007 1.71227 A3 1.66206 0.00000 0.00000 0.00023 0.00023 1.66229 A4 2.16395 0.00000 0.00000 0.00064 0.00064 2.16459 A5 1.38993 0.00000 0.00000 0.00003 0.00003 1.38996 A6 1.49342 0.00000 0.00000 0.00006 0.00006 1.49348 A7 2.09671 0.00000 0.00000 -0.00015 -0.00015 2.09655 A8 2.09457 0.00000 0.00000 -0.00008 -0.00008 2.09450 A9 2.01612 0.00000 0.00000 -0.00010 -0.00010 2.01603 A10 1.77867 0.00000 0.00000 0.00020 0.00020 1.77887 A11 1.88223 0.00000 0.00000 0.00032 0.00032 1.88255 A12 1.94746 0.00000 0.00000 -0.00013 -0.00013 1.94733 A13 2.29989 0.00000 0.00000 -0.00035 -0.00035 2.29954 A14 1.90631 0.00000 0.00000 -0.00012 -0.00012 1.90620 A15 0.96154 0.00000 0.00000 0.00027 0.00027 0.96181 A16 1.77928 0.00000 0.00000 -0.00040 -0.00040 1.77888 A17 2.06020 0.00000 0.00000 0.00004 0.00004 2.06025 A18 2.09701 0.00000 0.00000 -0.00005 -0.00005 2.09696 A19 2.10989 0.00000 0.00000 0.00002 0.00002 2.10991 A20 2.06029 0.00000 0.00000 -0.00004 -0.00004 2.06025 A21 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A22 2.09692 0.00000 0.00000 0.00004 0.00004 2.09696 A23 2.09642 0.00000 0.00000 0.00013 0.00013 2.09655 A24 1.70276 0.00000 0.00000 -0.00049 -0.00049 1.70227 A25 2.16520 0.00000 0.00000 -0.00061 -0.00061 2.16459 A26 2.09439 0.00000 0.00000 0.00011 0.00011 2.09449 A27 1.71226 0.00000 0.00000 0.00002 0.00002 1.71227 A28 1.38991 0.00000 0.00000 0.00005 0.00005 1.38996 A29 2.01595 0.00000 0.00000 0.00007 0.00007 2.01603 A30 1.66258 0.00000 0.00000 -0.00028 -0.00028 1.66230 A31 1.49363 0.00000 0.00000 -0.00015 -0.00015 1.49348 A32 1.86977 0.00000 0.00000 0.00001 0.00001 1.86977 A33 1.86979 0.00000 0.00000 -0.00001 -0.00001 1.86977 A34 1.88286 0.00000 0.00000 -0.00031 -0.00031 1.88255 A35 1.90608 0.00000 0.00000 0.00012 0.00012 1.90620 A36 2.29918 0.00000 0.00000 0.00036 0.00036 2.29954 A37 1.77895 0.00000 0.00000 -0.00008 -0.00008 1.77887 A38 1.94717 0.00000 0.00000 0.00015 0.00015 1.94733 A39 1.93894 0.00000 0.00000 0.00001 0.00001 1.93894 A40 1.87877 0.00000 0.00000 -0.00003 -0.00003 1.87874 A41 1.96886 0.00000 0.00000 0.00004 0.00004 1.96889 A42 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A43 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A44 1.90606 0.00000 0.00000 -0.00001 -0.00001 1.90605 A45 1.96893 0.00000 0.00000 -0.00003 -0.00003 1.96889 A46 1.93900 0.00000 0.00000 -0.00006 -0.00006 1.93894 A47 1.87867 0.00000 0.00000 0.00007 0.00007 1.87874 A48 1.92717 0.00000 0.00000 -0.00004 -0.00004 1.92713 A49 1.90600 0.00000 0.00000 0.00005 0.00005 1.90605 A50 1.83853 0.00000 0.00000 0.00002 0.00002 1.83855 A51 1.69690 0.00000 0.00000 0.00030 0.00030 1.69721 A52 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A53 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A54 1.89749 0.00000 0.00000 -0.00008 -0.00008 1.89741 A55 1.88610 0.00000 0.00000 0.00001 0.00001 1.88611 A56 1.89734 0.00000 0.00000 0.00007 0.00007 1.89741 A57 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 D1 1.00636 0.00000 0.00000 0.00017 0.00017 1.00653 D2 -0.99942 0.00000 0.00000 0.00009 0.00009 -0.99933 D3 -1.12327 0.00000 0.00000 0.00019 0.00019 -1.12307 D4 -3.12905 0.00000 0.00000 0.00011 0.00011 -3.12894 D5 3.12242 0.00000 0.00000 0.00023 0.00023 3.12265 D6 1.11663 0.00000 0.00000 0.00015 0.00015 1.11678 D7 -2.44038 0.00000 0.00000 0.00021 0.00021 -2.44017 D8 1.75742 0.00000 0.00000 0.00027 0.00027 1.75768 D9 -0.28394 0.00000 0.00000 0.00039 0.00039 -0.28356 D10 1.13604 0.00000 0.00000 0.00022 0.00022 1.13626 D11 -1.81425 0.00000 0.00000 0.00031 0.00031 -1.81394 D12 1.23834 0.00000 0.00000 0.00020 0.00020 1.23854 D13 -1.71195 0.00000 0.00000 0.00029 0.00029 -1.71166 D14 2.95006 0.00000 0.00000 0.00057 0.00057 2.95063 D15 -0.00023 0.00000 0.00000 0.00066 0.00066 0.00043 D16 -0.61804 0.00000 0.00000 -0.00033 -0.00033 -0.61837 D17 2.71486 0.00000 0.00000 -0.00024 -0.00024 2.71462 D18 -1.18818 0.00000 0.00000 -0.00067 -0.00067 -1.18885 D19 0.98661 0.00000 0.00000 -0.00079 -0.00079 0.98582 D20 2.99109 0.00000 0.00000 -0.00075 -0.00075 2.99033 D21 -1.62925 0.00000 0.00000 -0.00076 -0.00076 -1.63001 D22 0.54553 0.00000 0.00000 -0.00088 -0.00088 0.54465 D23 2.55002 0.00000 0.00000 -0.00085 -0.00085 2.54917 D24 0.58840 0.00000 0.00000 0.00003 0.00003 0.58842 D25 2.76318 0.00000 0.00000 -0.00010 -0.00010 2.76308 D26 -1.51552 0.00000 0.00000 -0.00006 -0.00006 -1.51558 D27 -2.96084 0.00000 0.00000 -0.00085 -0.00085 -2.96169 D28 -0.78606 0.00000 0.00000 -0.00097 -0.00097 -0.78703 D29 1.21842 0.00000 0.00000 -0.00094 -0.00094 1.21749 D30 2.51333 0.00000 0.00000 0.00059 0.00059 2.51392 D31 -1.22332 0.00000 0.00000 -0.00070 -0.00070 -1.22402 D32 -1.89198 0.00000 0.00000 0.00008 0.00008 -1.89190 D33 2.77896 0.00000 0.00000 -0.00059 -0.00059 2.77837 D34 0.09602 0.00000 0.00000 0.00049 0.00049 0.09651 D35 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D36 1.92032 0.00000 0.00000 -0.00030 -0.00030 1.92002 D37 -1.80867 0.00000 0.00000 0.00102 0.00102 -1.80765 D38 1.80682 0.00000 0.00000 0.00083 0.00083 1.80765 D39 -2.55616 0.00000 0.00000 0.00064 0.00064 -2.55551 D40 -0.00196 0.00000 0.00000 0.00196 0.00196 0.00000 D41 -1.91959 0.00000 0.00000 -0.00043 -0.00043 -1.92002 D42 0.00063 0.00000 0.00000 -0.00063 -0.00063 0.00000 D43 2.55482 0.00000 0.00000 0.00069 0.00069 2.55551 D44 0.39467 0.00000 0.00000 -0.00052 -0.00052 0.39415 D45 -0.44033 0.00000 0.00000 -0.00015 -0.00015 -0.44048 D46 -0.00052 0.00000 0.00000 0.00052 0.00052 0.00000 D47 2.95124 0.00000 0.00000 0.00043 0.00043 2.95167 D48 -2.95208 0.00000 0.00000 0.00041 0.00041 -2.95167 D49 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D50 -2.95110 0.00000 0.00000 0.00047 0.00047 -2.95063 D51 -1.13648 0.00000 0.00000 0.00022 0.00022 -1.13626 D52 -1.23877 0.00000 0.00000 0.00023 0.00023 -1.23854 D53 0.61875 0.00000 0.00000 -0.00038 -0.00038 0.61837 D54 -0.00101 0.00000 0.00000 0.00058 0.00058 -0.00043 D55 1.81361 0.00000 0.00000 0.00033 0.00033 1.81394 D56 1.71132 0.00000 0.00000 0.00033 0.00033 1.71166 D57 -2.71434 0.00000 0.00000 -0.00028 -0.00028 -2.71462 D58 0.99924 0.00000 0.00000 0.00009 0.00009 0.99933 D59 -1.00665 0.00000 0.00000 0.00011 0.00011 -1.00654 D60 3.12883 0.00000 0.00000 0.00011 0.00011 3.12894 D61 1.12294 0.00000 0.00000 0.00014 0.00014 1.12307 D62 -1.11692 0.00000 0.00000 0.00013 0.00013 -1.11678 D63 -3.12281 0.00000 0.00000 0.00016 0.00016 -3.12265 D64 -2.76313 0.00000 0.00000 0.00004 0.00004 -2.76309 D65 1.51552 0.00000 0.00000 0.00006 0.00006 1.51558 D66 -0.58849 0.00000 0.00000 0.00007 0.00007 -0.58842 D67 0.78782 0.00000 0.00000 -0.00079 -0.00079 0.78703 D68 -1.21671 0.00000 0.00000 -0.00078 -0.00078 -1.21749 D69 2.96245 0.00000 0.00000 -0.00076 -0.00076 2.96169 D70 -0.98513 0.00000 0.00000 -0.00068 -0.00068 -0.98582 D71 -2.98967 0.00000 0.00000 -0.00067 -0.00067 -2.99034 D72 1.18950 0.00000 0.00000 -0.00065 -0.00065 1.18885 D73 -0.54390 0.00000 0.00000 -0.00076 -0.00076 -0.54465 D74 -2.54843 0.00000 0.00000 -0.00074 -0.00074 -2.54917 D75 1.63074 0.00000 0.00000 -0.00072 -0.00072 1.63001 D76 -0.09702 0.00000 0.00000 0.00051 0.00051 -0.09651 D77 1.89173 0.00000 0.00000 0.00017 0.00017 1.89190 D78 -2.77777 0.00000 0.00000 -0.00060 -0.00060 -2.77837 D79 0.15286 0.00000 0.00000 -0.00020 -0.00020 0.15266 D80 2.17571 0.00000 0.00000 -0.00020 -0.00020 2.17551 D81 -1.88871 0.00000 0.00000 -0.00025 -0.00025 -1.88896 D82 -0.15249 0.00000 0.00000 -0.00017 -0.00017 -0.15266 D83 -2.17535 0.00000 0.00000 -0.00016 -0.00016 -2.17551 D84 1.88918 0.00000 0.00000 -0.00022 -0.00022 1.88896 D85 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D86 -2.18129 0.00000 0.00000 0.00019 0.00019 -2.18111 D87 2.08816 0.00000 0.00000 0.00015 0.00015 2.08831 D88 2.18102 0.00000 0.00000 0.00009 0.00009 2.18111 D89 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D90 -2.01396 0.00000 0.00000 0.00019 0.00019 -2.01377 D91 -2.08839 0.00000 0.00000 0.00008 0.00008 -2.08830 D92 2.01356 0.00000 0.00000 0.00021 0.00021 2.01377 D93 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D94 -0.55648 0.00000 0.00000 0.00084 0.00084 -0.55565 D95 1.64169 0.00000 0.00000 0.00072 0.00072 1.64241 D96 -2.58581 0.00000 0.00000 0.00077 0.00077 -2.58504 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001353 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-4.621432D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1432 -DE/DX = 0.0 ! ! R2 R(1,3) 2.36 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3883 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0892 -DE/DX = 0.0 ! ! R5 R(1,18) 1.51 -DE/DX = 0.0 ! ! R6 R(2,3) 1.0732 -DE/DX = 0.0 ! ! R7 R(2,12) 1.4113 -DE/DX = 0.0 ! ! R8 R(2,13) 1.3994 -DE/DX = 0.0 ! ! R9 R(3,19) 2.3299 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4079 -DE/DX = 0.0 ! ! R11 R(4,6) 1.3884 -DE/DX = 0.0 ! ! R12 R(4,10) 1.086 -DE/DX = 0.0 ! ! R13 R(5,9) 1.086 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0893 -DE/DX = 0.0 ! ! R15 R(6,13) 2.1408 -DE/DX = 0.0 ! ! R16 R(6,14) 2.3591 -DE/DX = 0.0 ! ! R17 R(6,15) 1.5101 -DE/DX = 0.0 ! ! R18 R(11,13) 1.4116 -DE/DX = 0.0 ! ! R19 R(11,21) 1.453 -DE/DX = 0.0 ! ! R20 R(12,21) 1.4531 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0733 -DE/DX = 0.0 ! ! R22 R(15,16) 1.1057 -DE/DX = 0.0 ! ! R23 R(15,17) 1.1113 -DE/DX = 0.0 ! ! R24 R(15,18) 1.5426 -DE/DX = 0.0 ! ! R25 R(18,19) 1.1057 -DE/DX = 0.0 ! ! R26 R(18,20) 1.1113 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0972 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,5) 97.5052 -DE/DX = 0.0 ! ! A2 A(2,1,8) 98.1019 -DE/DX = 0.0 ! ! A3 A(2,1,18) 95.2291 -DE/DX = 0.0 ! ! A4 A(3,1,5) 123.9853 -DE/DX = 0.0 ! ! A5 A(3,1,8) 79.637 -DE/DX = 0.0 ! ! A6 A(3,1,18) 85.5665 -DE/DX = 0.0 ! ! A7 A(5,1,8) 120.1325 -DE/DX = 0.0 ! ! A8 A(5,1,18) 120.0102 -DE/DX = 0.0 ! ! A9 A(8,1,18) 115.5154 -DE/DX = 0.0 ! ! A10 A(1,2,12) 101.9102 -DE/DX = 0.0 ! ! A11 A(1,2,13) 107.8436 -DE/DX = 0.0 ! ! A12 A(3,2,12) 111.5812 -DE/DX = 0.0 ! ! A13 A(3,2,13) 131.774 -DE/DX = 0.0 ! ! A14 A(12,2,13) 109.2236 -DE/DX = 0.0 ! ! A15 A(1,3,19) 55.0923 -DE/DX = 0.0 ! ! A16 A(2,3,19) 101.9455 -DE/DX = 0.0 ! ! A17 A(5,4,6) 118.0409 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.1497 -DE/DX = 0.0 ! ! A19 A(6,4,10) 120.8876 -DE/DX = 0.0 ! ! A20 A(1,5,4) 118.0458 -DE/DX = 0.0 ! ! A21 A(1,5,9) 120.8898 -DE/DX = 0.0 ! ! A22 A(4,5,9) 120.1447 -DE/DX = 0.0 ! ! A23 A(4,6,7) 120.116 -DE/DX = 0.0 ! ! A24 A(4,6,13) 97.5611 -DE/DX = 0.0 ! ! A25 A(4,6,14) 124.0569 -DE/DX = 0.0 ! ! A26 A(4,6,15) 119.9996 -DE/DX = 0.0 ! ! A27 A(7,6,13) 98.1051 -DE/DX = 0.0 ! ! A28 A(7,6,14) 79.6361 -DE/DX = 0.0 ! ! A29 A(7,6,15) 115.5056 -DE/DX = 0.0 ! ! A30 A(13,6,15) 95.2586 -DE/DX = 0.0 ! ! A31 A(14,6,15) 85.5788 -DE/DX = 0.0 ! ! A32 A(13,11,21) 107.1297 -DE/DX = 0.0 ! ! A33 A(2,12,21) 107.1308 -DE/DX = 0.0 ! ! A34 A(2,13,6) 107.8798 -DE/DX = 0.0 ! ! A35 A(2,13,11) 109.2103 -DE/DX = 0.0 ! ! A36 A(2,13,14) 131.7332 -DE/DX = 0.0 ! ! A37 A(6,13,11) 101.9263 -DE/DX = 0.0 ! ! A38 A(11,13,14) 111.5648 -DE/DX = 0.0 ! ! A39 A(6,15,16) 111.0928 -DE/DX = 0.0 ! ! A40 A(6,15,17) 107.6457 -DE/DX = 0.0 ! ! A41 A(6,15,18) 112.8072 -DE/DX = 0.0 ! ! A42 A(16,15,17) 105.3413 -DE/DX = 0.0 ! ! A43 A(16,15,18) 110.4164 -DE/DX = 0.0 ! ! A44 A(17,15,18) 109.2092 -DE/DX = 0.0 ! ! A45 A(1,18,15) 112.8112 -DE/DX = 0.0 ! ! A46 A(1,18,19) 111.0965 -DE/DX = 0.0 ! ! A47 A(1,18,20) 107.6398 -DE/DX = 0.0 ! ! A48 A(15,18,19) 110.4186 -DE/DX = 0.0 ! ! A49 A(15,18,20) 109.2058 -DE/DX = 0.0 ! ! A50 A(19,18,20) 105.34 -DE/DX = 0.0 ! ! A51 A(3,19,18) 97.2254 -DE/DX = 0.0 ! ! A52 A(11,21,12) 106.4973 -DE/DX = 0.0 ! ! A53 A(11,21,22) 108.0669 -DE/DX = 0.0 ! ! A54 A(11,21,23) 108.7183 -DE/DX = 0.0 ! ! A55 A(12,21,22) 108.0658 -DE/DX = 0.0 ! ! A56 A(12,21,23) 108.7095 -DE/DX = 0.0 ! ! A57 A(22,21,23) 116.3555 -DE/DX = 0.0 ! ! D1 D(5,1,2,12) 57.6604 -DE/DX = 0.0 ! ! D2 D(5,1,2,13) -57.2627 -DE/DX = 0.0 ! ! D3 D(8,1,2,12) -64.3585 -DE/DX = 0.0 ! ! D4 D(8,1,2,13) -179.2815 -DE/DX = 0.0 ! ! D5 D(18,1,2,12) 178.9015 -DE/DX = 0.0 ! ! D6 D(18,1,2,13) 63.9785 -DE/DX = 0.0 ! ! D7 D(5,1,3,19) -139.8235 -DE/DX = 0.0 ! ! D8 D(8,1,3,19) 100.6925 -DE/DX = 0.0 ! ! D9 D(18,1,3,19) -16.2688 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 65.0902 -DE/DX = 0.0 ! ! D11 D(2,1,5,9) -103.9489 -DE/DX = 0.0 ! ! D12 D(3,1,5,4) 70.9517 -DE/DX = 0.0 ! ! D13 D(3,1,5,9) -98.0874 -DE/DX = 0.0 ! ! D14 D(8,1,5,4) 169.0258 -DE/DX = 0.0 ! ! D15 D(8,1,5,9) -0.0133 -DE/DX = 0.0 ! ! D16 D(18,1,5,4) -35.4108 -DE/DX = 0.0 ! ! D17 D(18,1,5,9) 155.5501 -DE/DX = 0.0 ! ! D18 D(2,1,18,15) -68.0777 -DE/DX = 0.0 ! ! D19 D(2,1,18,19) 56.5283 -DE/DX = 0.0 ! ! D20 D(2,1,18,20) 171.3767 -DE/DX = 0.0 ! ! D21 D(3,1,18,15) -93.3493 -DE/DX = 0.0 ! ! D22 D(3,1,18,19) 31.2567 -DE/DX = 0.0 ! ! D23 D(3,1,18,20) 146.1051 -DE/DX = 0.0 ! ! D24 D(5,1,18,15) 33.7126 -DE/DX = 0.0 ! ! D25 D(5,1,18,19) 158.3186 -DE/DX = 0.0 ! ! D26 D(5,1,18,20) -86.833 -DE/DX = 0.0 ! ! D27 D(8,1,18,15) -169.6439 -DE/DX = 0.0 ! ! D28 D(8,1,18,19) -45.0378 -DE/DX = 0.0 ! ! D29 D(8,1,18,20) 69.8106 -DE/DX = 0.0 ! ! D30 D(12,2,3,19) 144.0033 -DE/DX = 0.0 ! ! D31 D(13,2,3,19) -70.091 -DE/DX = 0.0 ! ! D32 D(1,2,12,21) -108.4022 -DE/DX = 0.0 ! ! D33 D(3,2,12,21) 159.2228 -DE/DX = 0.0 ! ! D34 D(13,2,12,21) 5.5015 -DE/DX = 0.0 ! ! D35 D(1,2,13,6) 0.0059 -DE/DX = 0.0 ! ! D36 D(1,2,13,11) 110.0261 -DE/DX = 0.0 ! ! D37 D(1,2,13,14) -103.6294 -DE/DX = 0.0 ! ! D38 D(3,2,13,6) 103.5229 -DE/DX = 0.0 ! ! D39 D(3,2,13,11) -146.4569 -DE/DX = 0.0 ! ! D40 D(3,2,13,14) -0.1124 -DE/DX = 0.0 ! ! D41 D(12,2,13,6) -109.9842 -DE/DX = 0.0 ! ! D42 D(12,2,13,11) 0.0359 -DE/DX = 0.0 ! ! D43 D(12,2,13,14) 146.3804 -DE/DX = 0.0 ! ! D44 D(1,3,19,18) 22.613 -DE/DX = 0.0 ! ! D45 D(2,3,19,18) -25.2293 -DE/DX = 0.0 ! ! D46 D(6,4,5,1) -0.03 -DE/DX = 0.0 ! ! D47 D(6,4,5,9) 169.0938 -DE/DX = 0.0 ! ! D48 D(10,4,5,1) -169.142 -DE/DX = 0.0 ! ! D49 D(10,4,5,9) -0.0181 -DE/DX = 0.0 ! ! D50 D(5,4,6,7) -169.0856 -DE/DX = 0.0 ! ! D51 D(5,4,6,13) -65.1156 -DE/DX = 0.0 ! ! D52 D(5,4,6,14) -70.9765 -DE/DX = 0.0 ! ! D53 D(5,4,6,15) 35.4519 -DE/DX = 0.0 ! ! D54 D(10,4,6,7) -0.0577 -DE/DX = 0.0 ! ! D55 D(10,4,6,13) 103.9124 -DE/DX = 0.0 ! ! D56 D(10,4,6,14) 98.0515 -DE/DX = 0.0 ! ! D57 D(10,4,6,15) -155.5202 -DE/DX = 0.0 ! ! D58 D(4,6,13,2) 57.2524 -DE/DX = 0.0 ! ! D59 D(4,6,13,11) -57.6769 -DE/DX = 0.0 ! ! D60 D(7,6,13,2) 179.2689 -DE/DX = 0.0 ! ! D61 D(7,6,13,11) 64.3396 -DE/DX = 0.0 ! ! D62 D(15,6,13,2) -63.9945 -DE/DX = 0.0 ! ! D63 D(15,6,13,11) -178.9238 -DE/DX = 0.0 ! ! D64 D(4,6,15,16) -158.3155 -DE/DX = 0.0 ! ! D65 D(4,6,15,17) 86.8331 -DE/DX = 0.0 ! ! D66 D(4,6,15,18) -33.7183 -DE/DX = 0.0 ! ! D67 D(7,6,15,16) 45.1389 -DE/DX = 0.0 ! ! D68 D(7,6,15,17) -69.7125 -DE/DX = 0.0 ! ! D69 D(7,6,15,18) 169.7361 -DE/DX = 0.0 ! ! D70 D(13,6,15,16) -56.444 -DE/DX = 0.0 ! ! D71 D(13,6,15,17) -171.2954 -DE/DX = 0.0 ! ! D72 D(13,6,15,18) 68.1533 -DE/DX = 0.0 ! ! D73 D(14,6,15,16) -31.1629 -DE/DX = 0.0 ! ! D74 D(14,6,15,17) -146.0143 -DE/DX = 0.0 ! ! D75 D(14,6,15,18) 93.4343 -DE/DX = 0.0 ! ! D76 D(21,11,13,2) -5.5588 -DE/DX = 0.0 ! ! D77 D(21,11,13,6) 108.3883 -DE/DX = 0.0 ! ! D78 D(21,11,13,14) -159.1547 -DE/DX = 0.0 ! ! D79 D(13,11,21,12) 8.7585 -DE/DX = 0.0 ! ! D80 D(13,11,21,22) 124.6589 -DE/DX = 0.0 ! ! D81 D(13,11,21,23) -108.2149 -DE/DX = 0.0 ! ! D82 D(2,12,21,11) -8.7373 -DE/DX = 0.0 ! ! D83 D(2,12,21,22) -124.6384 -DE/DX = 0.0 ! ! D84 D(2,12,21,23) 108.242 -DE/DX = 0.0 ! ! D85 D(6,15,18,1) -0.0031 -DE/DX = 0.0 ! ! D86 D(6,15,18,19) -124.9789 -DE/DX = 0.0 ! ! D87 D(6,15,18,20) 119.6425 -DE/DX = 0.0 ! ! D88 D(16,15,18,1) 124.9633 -DE/DX = 0.0 ! ! D89 D(16,15,18,19) -0.0125 -DE/DX = 0.0 ! ! D90 D(16,15,18,20) -115.3912 -DE/DX = 0.0 ! ! D91 D(17,15,18,1) -119.6558 -DE/DX = 0.0 ! ! D92 D(17,15,18,19) 115.3684 -DE/DX = 0.0 ! ! D93 D(17,15,18,20) -0.0103 -DE/DX = 0.0 ! ! D94 D(1,18,19,3) -31.8841 -DE/DX = 0.0 ! ! D95 D(15,18,19,3) 94.0621 -DE/DX = 0.0 ! ! 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LONDON, 1891 Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 18:46:03 2018.