Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1300. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2 _endots_tsb3ylpopt_attempt1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.81734 1.03706 -0.01358 C -2.38142 0.39502 -1.1387 C -2.40168 3.1295 -1.12505 C -2.8264 2.46966 -0.00522 H -3.3271 0.50432 0.78406 H -3.34165 2.987 0.79883 C -4.05043 1.08201 -2.42806 H -3.65143 0.33852 -3.08748 C -4.05133 2.45836 -2.41664 H -3.66205 3.21086 -3.07245 H -2.56358 4.20191 -1.23405 H -2.53327 -0.67694 -1.26286 C -1.33579 2.54518 -2.01913 H -1.42021 2.93624 -3.05017 H -0.35488 2.91294 -1.64617 C -1.32704 1.00345 -2.02953 H -1.41255 0.62534 -3.06537 H -0.33997 0.64191 -1.66684 O -5.15524 0.5978 -1.69655 O -5.16136 2.9275 -1.6812 C -5.82676 1.75747 -1.13117 H -6.86573 1.75716 -1.48387 H -5.68168 1.75021 -0.0431 Add virtual bond connecting atoms C7 and C2 Dist= 4.19D+00. Add virtual bond connecting atoms H8 and C2 Dist= 4.40D+00. Add virtual bond connecting atoms H8 and H17 Dist= 4.27D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H10 and C3 Dist= 4.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3668 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4327 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0862 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2181 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.3268 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0898 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5085 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3674 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.3211 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.09 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5089 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0861 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0709 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3764 calculate D2E/DX2 analytically ! ! R16 R(7,19) 1.4107 calculate D2E/DX2 analytically ! ! R17 R(8,17) 2.2573 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0714 calculate D2E/DX2 analytically ! ! R19 R(9,20) 1.4118 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.1059 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.112 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.5418 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.106 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.112 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4544 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.454 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(2,1,4) 118.4594 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5852 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.8936 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.3384 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.7879 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 120.7575 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 121.3051 calculate D2E/DX2 analytically ! ! A8 A(7,2,12) 97.6766 calculate D2E/DX2 analytically ! ! A9 A(7,2,16) 93.3099 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 78.7338 calculate D2E/DX2 analytically ! ! A11 A(8,2,16) 84.0706 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 115.2694 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 95.7782 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 122.3673 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 120.6981 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 121.1836 calculate D2E/DX2 analytically ! ! A17 A(9,3,11) 97.4725 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 93.6511 calculate D2E/DX2 analytically ! ! A19 A(10,3,11) 78.5193 calculate D2E/DX2 analytically ! ! A20 A(10,3,13) 84.2619 calculate D2E/DX2 analytically ! ! A21 A(11,3,13) 115.2547 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 118.4111 calculate D2E/DX2 analytically ! ! A23 A(1,4,6) 118.9222 calculate D2E/DX2 analytically ! ! A24 A(3,4,6) 121.5857 calculate D2E/DX2 analytically ! ! A25 A(2,7,9) 107.7809 calculate D2E/DX2 analytically ! ! A26 A(2,7,19) 100.4609 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 134.3949 calculate D2E/DX2 analytically ! ! A28 A(8,7,19) 111.8877 calculate D2E/DX2 analytically ! ! A29 A(9,7,19) 109.7793 calculate D2E/DX2 analytically ! ! A30 A(2,8,17) 56.4497 calculate D2E/DX2 analytically ! ! A31 A(7,8,17) 105.9794 calculate D2E/DX2 analytically ! ! A32 A(3,9,7) 108.0249 calculate D2E/DX2 analytically ! ! A33 A(3,9,20) 100.5077 calculate D2E/DX2 analytically ! ! A34 A(7,9,10) 134.1879 calculate D2E/DX2 analytically ! ! A35 A(7,9,20) 109.7018 calculate D2E/DX2 analytically ! ! A36 A(10,9,20) 111.7871 calculate D2E/DX2 analytically ! ! A37 A(3,13,14) 111.1954 calculate D2E/DX2 analytically ! ! A38 A(3,13,15) 107.2364 calculate D2E/DX2 analytically ! ! A39 A(3,13,16) 113.2802 calculate D2E/DX2 analytically ! ! A40 A(14,13,15) 105.2522 calculate D2E/DX2 analytically ! ! A41 A(14,13,16) 110.3481 calculate D2E/DX2 analytically ! ! A42 A(15,13,16) 109.1455 calculate D2E/DX2 analytically ! ! A43 A(2,16,13) 113.2894 calculate D2E/DX2 analytically ! ! A44 A(2,16,17) 111.1711 calculate D2E/DX2 analytically ! ! A45 A(2,16,18) 107.2588 calculate D2E/DX2 analytically ! ! A46 A(13,16,17) 110.3496 calculate D2E/DX2 analytically ! ! A47 A(13,16,18) 109.1442 calculate D2E/DX2 analytically ! ! A48 A(17,16,18) 105.2447 calculate D2E/DX2 analytically ! ! A49 A(8,17,16) 97.4292 calculate D2E/DX2 analytically ! ! A50 A(7,19,21) 106.8268 calculate D2E/DX2 analytically ! ! A51 A(9,20,21) 106.8263 calculate D2E/DX2 analytically ! ! A52 A(19,21,20) 106.4549 calculate D2E/DX2 analytically ! ! A53 A(19,21,22) 108.1804 calculate D2E/DX2 analytically ! ! A54 A(19,21,23) 108.6035 calculate D2E/DX2 analytically ! ! A55 A(20,21,22) 108.1774 calculate D2E/DX2 analytically ! ! A56 A(20,21,23) 108.6503 calculate D2E/DX2 analytically ! ! A57 A(22,21,23) 116.3446 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0446 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -72.4517 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -168.2685 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 31.1186 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 102.0383 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 95.6311 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) -0.1856 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -160.7986 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.1709 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 168.4776 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -168.2385 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.0682 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,9) 57.8035 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,19) -57.0684 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.868 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 64.996 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,9) -64.076 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,19) -178.9479 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,17) 139.6307 calculate D2E/DX2 analytically ! ! D20 D(12,2,8,17) -101.0276 calculate D2E/DX2 analytically ! ! D21 D(16,2,8,17) 16.2494 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,13) -29.5787 calculate D2E/DX2 analytically ! ! D23 D(1,2,16,17) -154.518 calculate D2E/DX2 analytically ! ! D24 D(1,2,16,18) 90.9255 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,13) 68.7147 calculate D2E/DX2 analytically ! ! D26 D(7,2,16,17) -56.2245 calculate D2E/DX2 analytically ! ! D27 D(7,2,16,18) -170.7811 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,13) 94.2486 calculate D2E/DX2 analytically ! ! D29 D(8,2,16,17) -30.6906 calculate D2E/DX2 analytically ! ! D30 D(8,2,16,18) -145.2471 calculate D2E/DX2 analytically ! ! D31 D(12,2,16,13) 168.8087 calculate D2E/DX2 analytically ! ! D32 D(12,2,16,17) 43.8695 calculate D2E/DX2 analytically ! ! D33 D(12,2,16,18) -70.6871 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,1) 66.3077 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,6) -101.6729 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,1) 72.6839 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,6) -95.2967 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,1) 168.5528 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,6) 0.5722 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -31.5122 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,6) 160.5072 calculate D2E/DX2 analytically ! ! D42 D(4,3,9,7) -57.618 calculate D2E/DX2 analytically ! ! D43 D(4,3,9,20) 57.275 calculate D2E/DX2 analytically ! ! D44 D(11,3,9,7) -179.6769 calculate D2E/DX2 analytically ! ! D45 D(11,3,9,20) -64.7838 calculate D2E/DX2 analytically ! ! D46 D(13,3,9,7) 64.2485 calculate D2E/DX2 analytically ! ! D47 D(13,3,9,20) 179.1415 calculate D2E/DX2 analytically ! ! D48 D(4,3,13,14) 155.0497 calculate D2E/DX2 analytically ! ! D49 D(4,3,13,15) -90.3849 calculate D2E/DX2 analytically ! ! D50 D(4,3,13,16) 30.1001 calculate D2E/DX2 analytically ! ! D51 D(9,3,13,14) 56.0436 calculate D2E/DX2 analytically ! ! D52 D(9,3,13,15) 170.609 calculate D2E/DX2 analytically ! ! D53 D(9,3,13,16) -68.906 calculate D2E/DX2 analytically ! ! D54 D(10,3,13,14) 30.4323 calculate D2E/DX2 analytically ! ! D55 D(10,3,13,15) 144.9977 calculate D2E/DX2 analytically ! ! D56 D(10,3,13,16) -94.5173 calculate D2E/DX2 analytically ! ! D57 D(11,3,13,14) -43.9878 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,15) 70.5777 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,16) -168.9373 calculate D2E/DX2 analytically ! ! D60 D(9,7,8,17) 62.3216 calculate D2E/DX2 analytically ! ! D61 D(19,7,8,17) -143.0253 calculate D2E/DX2 analytically ! ! D62 D(2,7,9,3) -0.1147 calculate D2E/DX2 analytically ! ! D63 D(2,7,9,10) 97.3286 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,20) -108.7913 calculate D2E/DX2 analytically ! ! D65 D(8,7,9,3) -96.5455 calculate D2E/DX2 analytically ! ! D66 D(8,7,9,10) 0.8977 calculate D2E/DX2 analytically ! ! D67 D(8,7,9,20) 154.7779 calculate D2E/DX2 analytically ! ! D68 D(19,7,9,3) 108.4245 calculate D2E/DX2 analytically ! ! D69 D(19,7,9,10) -154.1322 calculate D2E/DX2 analytically ! ! D70 D(19,7,9,20) -0.2521 calculate D2E/DX2 analytically ! ! D71 D(2,7,19,21) 109.6048 calculate D2E/DX2 analytically ! ! D72 D(8,7,19,21) -164.7791 calculate D2E/DX2 analytically ! ! D73 D(9,7,19,21) -3.7489 calculate D2E/DX2 analytically ! ! D74 D(2,8,17,16) -22.5082 calculate D2E/DX2 analytically ! ! D75 D(7,8,17,16) 30.563 calculate D2E/DX2 analytically ! ! D76 D(3,9,20,21) -109.4734 calculate D2E/DX2 analytically ! ! D77 D(7,9,20,21) 4.1481 calculate D2E/DX2 analytically ! ! D78 D(10,9,20,21) 164.2731 calculate D2E/DX2 analytically ! ! D79 D(3,13,16,2) -0.2782 calculate D2E/DX2 analytically ! ! D80 D(3,13,16,17) 125.1031 calculate D2E/DX2 analytically ! ! D81 D(3,13,16,18) -119.7072 calculate D2E/DX2 analytically ! ! D82 D(14,13,16,2) -125.6837 calculate D2E/DX2 analytically ! ! D83 D(14,13,16,17) -0.3024 calculate D2E/DX2 analytically ! ! D84 D(14,13,16,18) 114.8873 calculate D2E/DX2 analytically ! ! D85 D(15,13,16,2) 119.1175 calculate D2E/DX2 analytically ! ! D86 D(15,13,16,17) -115.5011 calculate D2E/DX2 analytically ! ! D87 D(15,13,16,18) -0.3115 calculate D2E/DX2 analytically ! ! D88 D(2,16,17,8) 31.8522 calculate D2E/DX2 analytically ! ! D89 D(13,16,17,8) -94.7219 calculate D2E/DX2 analytically ! ! D90 D(18,16,17,8) 147.6576 calculate D2E/DX2 analytically ! ! D91 D(7,19,21,20) 6.1424 calculate D2E/DX2 analytically ! ! D92 D(7,19,21,22) 122.2062 calculate D2E/DX2 analytically ! ! D93 D(7,19,21,23) -110.6815 calculate D2E/DX2 analytically ! ! D94 D(9,20,21,19) -6.2887 calculate D2E/DX2 analytically ! ! D95 D(9,20,21,22) -122.3544 calculate D2E/DX2 analytically ! ! D96 D(9,20,21,23) 110.504 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817337 1.037063 -0.013576 2 6 0 -2.381415 0.395025 -1.138703 3 6 0 -2.401677 3.129502 -1.125047 4 6 0 -2.826400 2.469660 -0.005224 5 1 0 -3.327098 0.504321 0.784057 6 1 0 -3.341651 2.986996 0.798830 7 6 0 -4.050427 1.082007 -2.428060 8 1 0 -3.651433 0.338517 -3.087485 9 6 0 -4.051332 2.458364 -2.416641 10 1 0 -3.662053 3.210862 -3.072455 11 1 0 -2.563577 4.201913 -1.234051 12 1 0 -2.533270 -0.676939 -1.262856 13 6 0 -1.335789 2.545182 -2.019128 14 1 0 -1.420205 2.936237 -3.050170 15 1 0 -0.354881 2.912943 -1.646175 16 6 0 -1.327041 1.003454 -2.029534 17 1 0 -1.412551 0.625337 -3.065369 18 1 0 -0.339972 0.641914 -1.666844 19 8 0 -5.155244 0.597805 -1.696554 20 8 0 -5.161361 2.927496 -1.681198 21 6 0 -5.826755 1.757472 -1.131172 22 1 0 -6.865727 1.757162 -1.483869 23 1 0 -5.681679 1.750212 -0.043101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366803 0.000000 3 C 2.405502 2.734586 0.000000 4 C 1.432650 2.405597 1.367401 0.000000 5 H 1.086227 2.145523 3.375301 2.176286 0.000000 6 H 2.176499 3.375559 2.145964 1.086104 2.482762 7 C 2.711506 2.218104 2.934017 3.048599 3.342846 8 H 3.260767 2.326777 3.633545 3.837028 3.888640 9 C 3.052468 2.946034 2.200001 2.704721 3.819328 10 H 3.846516 3.648064 2.321113 3.264292 4.723372 11 H 3.401504 3.812436 1.090027 2.140045 4.281111 12 H 2.139906 1.089762 3.811207 3.401272 2.493069 13 C 2.914043 2.547873 1.508949 2.506678 3.998534 14 H 3.844443 3.321956 2.169502 3.386263 4.924607 15 H 3.499714 3.271739 2.123169 2.999604 4.532280 16 C 2.507229 1.508466 2.548140 2.914733 3.487930 17 H 3.384728 2.168821 3.318744 3.842523 4.300955 18 H 3.004459 2.123058 3.276014 3.504848 3.866364 19 O 2.913962 2.836626 3.783945 3.433359 3.082903 20 O 3.442259 3.799449 2.822404 2.910420 3.913283 21 C 3.290077 3.704954 3.689670 3.282849 3.389214 22 H 4.366894 4.699320 4.683995 4.360070 4.385772 23 H 2.951933 3.732106 3.719067 2.944768 2.789352 6 7 8 9 10 6 H 0.000000 7 C 3.813681 0.000000 8 H 4.713157 1.070894 0.000000 9 C 3.335019 1.376405 2.259137 0.000000 10 H 3.890967 2.257898 2.872404 1.071393 0.000000 11 H 2.492795 3.656528 4.420914 2.579127 2.359780 12 H 4.281174 2.598722 2.368694 3.669585 4.434388 13 C 3.487057 3.110846 3.372383 2.745856 2.638964 14 H 4.302247 3.277691 3.424605 2.748190 2.258716 15 H 3.860612 4.197705 4.424059 3.803158 3.613920 16 C 3.999092 2.753511 2.638977 3.112616 3.378256 17 H 4.922489 2.751927 2.257288 3.277804 3.427134 18 H 4.537514 3.813215 3.616081 4.199509 4.428483 19 O 3.901832 1.410735 2.064792 2.280094 3.309198 20 O 3.076593 2.279870 3.310640 1.411781 2.064901 21 C 3.378221 2.300763 3.251556 2.301262 3.250670 22 H 4.375193 3.045200 3.862101 3.046731 3.860101 23 H 2.777447 2.965723 3.922124 2.965333 3.922929 11 12 13 14 15 11 H 0.000000 12 H 4.879031 0.000000 13 C 2.206483 3.519655 0.000000 14 H 2.491490 4.181919 1.105937 0.000000 15 H 2.590295 4.216582 1.111990 1.762572 0.000000 16 C 3.520221 2.206015 1.541788 2.187699 2.176742 17 H 4.179771 2.490178 2.187765 2.310963 2.892390 18 H 4.219635 2.590972 2.176737 2.888670 2.271172 19 O 4.463210 2.947510 4.299368 4.609887 5.329717 20 O 2.927894 4.480382 3.859451 3.983768 4.806630 21 C 4.078505 4.097651 4.645183 4.948709 5.616204 22 H 4.954565 4.974322 5.611389 5.787679 6.614627 23 H 4.141468 4.158286 4.839775 5.348764 5.683007 16 17 18 19 20 16 C 0.000000 17 H 1.106001 0.000000 18 H 1.112007 1.762547 0.000000 19 O 3.864009 3.985243 4.815566 0.000000 20 O 4.304101 4.611881 5.335718 2.329750 0.000000 21 C 4.650056 4.950560 5.624607 1.454445 1.454041 22 H 5.616304 5.789585 6.622895 2.077281 2.076893 23 H 4.844217 5.350224 5.691986 2.083046 2.083288 21 22 23 21 C 0.000000 22 H 1.097205 0.000000 23 H 1.097724 1.864894 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 0.594809 -0.727062 1.436351 2 6 0 1.030731 -1.369100 0.311224 3 6 0 1.010469 1.365377 0.324880 4 6 0 0.585746 0.705535 1.444703 5 1 0 0.085048 -1.259804 2.233984 6 1 0 0.070495 1.222871 2.248757 7 6 0 -0.638281 -0.682118 -0.978133 8 1 0 -0.239287 -1.425608 -1.637558 9 6 0 -0.639186 0.694239 -0.966714 10 1 0 -0.249907 1.446737 -1.622528 11 1 0 0.848569 2.437788 0.215876 12 1 0 0.878876 -2.441064 0.187071 13 6 0 2.076357 0.781057 -0.569201 14 1 0 1.991941 1.172112 -1.600243 15 1 0 3.057265 1.148818 -0.196248 16 6 0 2.085105 -0.760671 -0.579607 17 1 0 1.999595 -1.138788 -1.615442 18 1 0 3.072174 -1.122211 -0.216917 19 8 0 -1.743098 -1.166320 -0.246627 20 8 0 -1.749215 1.163371 -0.231271 21 6 0 -2.414609 -0.006653 0.318755 22 1 0 -3.453581 -0.006963 -0.033942 23 1 0 -2.269533 -0.013913 1.406826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9499109 1.0777771 0.9884858 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.124026088428 -1.373948298280 2.714310020696 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.124026088428 -1.373948298280 2.714310020696 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.124026088428 -1.373948298280 2.714310020696 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.124026088428 -1.373948298280 2.714310020696 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.947799202412 -2.587224340396 0.588128125981 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.947799202412 -2.587224340396 0.588128125981 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.947799202412 -2.587224340396 0.588128125981 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.947799202412 -2.587224340396 0.588128125981 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.909509917836 2.580188308844 0.613934226052 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.909509917836 2.580188308844 0.613934226052 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.909509917836 2.580188308844 0.613934226052 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.909509917836 2.580188308844 0.613934226052 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.106899681927 1.333267691661 2.730093013358 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.106899681927 1.333267691661 2.730093013358 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.106899681927 1.333267691661 2.730093013358 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.106899681927 1.333267691661 2.730093013358 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.160717337729 -2.380684713203 4.221617945248 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.160717337729 -2.380684713203 4.221617945248 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.133216467754 2.310891115602 4.249534869410 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.133216467754 2.310891115602 4.249534869410 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.206176303080 -1.289016290790 -1.848403491538 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -1.206176303080 -1.289016290790 -1.848403491538 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -1.206176303080 -1.289016290790 -1.848403491538 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.206176303080 -1.289016290790 -1.848403491538 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.452187008580 -2.694008823863 -3.094536146716 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.452187008580 -2.694008823863 -3.094536146716 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.207886330911 1.311921500405 -1.826824708826 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -1.207886330911 1.311921500405 -1.826824708826 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -1.207886330911 1.311921500405 -1.826824708826 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.207886330911 1.311921500405 -1.826824708826 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.472255536322 2.733936586646 -3.066133562939 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.472255536322 2.733936586646 -3.066133562939 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.603563392745 4.606751421244 0.407946518663 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.603563392745 4.606751421244 0.407946518663 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.660834704735 -4.612942705476 0.353512957405 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.660834704735 -4.612942705476 0.353512957405 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.923746252159 1.475983399879 -1.075634004565 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 3.923746252159 1.475983399879 -1.075634004565 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 3.923746252159 1.475983399879 -1.075634004565 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.923746252159 1.475983399879 -1.075634004565 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 3.764223180454 2.214970263466 -3.024021016067 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 3.764223180454 2.214970263466 -3.024021016067 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 5.777393780294 2.170950848001 -0.370854974127 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 5.777393780294 2.170950848001 -0.370854974127 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 3.940277381106 -1.437460292630 -1.095298494703 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 3.940277381106 -1.437460292630 -1.095298494703 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 3.940277381106 -1.437460292630 -1.095298494703 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 3.940277381106 -1.437460292630 -1.095298494703 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 3.778686851593 -2.151997857988 -3.052742963561 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 3.778686851593 -2.151997857988 -3.052742963561 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.805567419577 -2.120672003728 -0.409913723567 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.805567419577 -2.120672003728 -0.409913723567 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.293977921362 -2.204025323858 -0.466057486975 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.293977921362 -2.204025323858 -0.466057486975 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.293977921362 -2.204025323858 -0.466057486975 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.293977921362 -2.204025323858 -0.466057486975 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.305537081055 2.198452641166 -0.437038852479 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.305537081055 2.198452641166 -0.437038852479 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.305537081055 2.198452641166 -0.437038852479 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.305537081055 2.198452641166 -0.437038852479 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.562949659707 -0.012572203464 0.602359653488 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.562949659707 -0.012572203464 0.602359653488 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.562949659707 -0.012572203464 0.602359653488 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.562949659707 -0.012572203464 0.602359653488 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.526322199483 -0.013157886977 -0.064141084402 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.526322199483 -0.013157886977 -0.064141084402 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.288795752172 -0.026291633563 2.658515856623 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.288795752172 -0.026291633563 2.658515856623 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.0247069970 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.62D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.478315489 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-02 3.68D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.55D-04 1.87D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.60D-07 9.16D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.75D-10 2.86D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.88D-13 6.91D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.88D-16 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16434 -19.16390 -10.28701 -10.23815 -10.23751 Alpha occ. eigenvalues -- -10.18828 -10.18808 -10.18516 -10.18485 -10.16851 Alpha occ. eigenvalues -- -10.16797 -1.08233 -0.99290 -0.83689 -0.75852 Alpha occ. eigenvalues -- -0.73792 -0.73663 -0.63958 -0.61035 -0.60644 Alpha occ. eigenvalues -- -0.58787 -0.52972 -0.50085 -0.49275 -0.47266 Alpha occ. eigenvalues -- -0.45606 -0.44352 -0.42538 -0.41339 -0.40272 Alpha occ. eigenvalues -- -0.39100 -0.38262 -0.35883 -0.35834 -0.34206 Alpha occ. eigenvalues -- -0.33209 -0.32615 -0.31873 -0.27381 -0.19742 Alpha occ. eigenvalues -- -0.18370 Alpha virt. eigenvalues -- 0.00000 0.02613 0.07632 0.10041 0.10483 Alpha virt. eigenvalues -- 0.11059 0.12743 0.13663 0.13794 0.14499 Alpha virt. eigenvalues -- 0.16456 0.17119 0.17749 0.18618 0.19290 Alpha virt. eigenvalues -- 0.20113 0.20918 0.24160 0.24429 0.24716 Alpha virt. eigenvalues -- 0.30231 0.32712 0.33182 0.37391 0.43888 Alpha virt. eigenvalues -- 0.46379 0.49278 0.49685 0.50532 0.52459 Alpha virt. eigenvalues -- 0.53750 0.53766 0.56328 0.56922 0.57982 Alpha virt. eigenvalues -- 0.58238 0.60877 0.65155 0.65831 0.66186 Alpha virt. eigenvalues -- 0.69080 0.69943 0.72253 0.74833 0.77100 Alpha virt. eigenvalues -- 0.77519 0.80477 0.81902 0.83361 0.83415 Alpha virt. eigenvalues -- 0.84615 0.85067 0.86428 0.86572 0.87830 Alpha virt. eigenvalues -- 0.88593 0.89661 0.89719 0.91118 0.94008 Alpha virt. eigenvalues -- 0.94231 0.95332 0.96610 0.97203 1.03141 Alpha virt. eigenvalues -- 1.07428 1.07788 1.12236 1.13930 1.14883 Alpha virt. eigenvalues -- 1.20664 1.21409 1.22087 1.25056 1.32103 Alpha virt. eigenvalues -- 1.35430 1.37759 1.41514 1.42434 1.45596 Alpha virt. eigenvalues -- 1.46300 1.46985 1.54099 1.57728 1.61875 Alpha virt. eigenvalues -- 1.65410 1.65559 1.71180 1.71951 1.76017 Alpha virt. eigenvalues -- 1.76127 1.78161 1.85521 1.87656 1.89124 Alpha virt. eigenvalues -- 1.90473 1.93618 1.95271 1.98618 1.98714 Alpha virt. eigenvalues -- 2.00893 2.02147 2.04766 2.07741 2.08340 Alpha virt. eigenvalues -- 2.12083 2.15729 2.16865 2.20940 2.23767 Alpha virt. eigenvalues -- 2.24187 2.27539 2.28810 2.30941 2.33168 Alpha virt. eigenvalues -- 2.36472 2.40874 2.42484 2.43912 2.46256 Alpha virt. eigenvalues -- 2.47210 2.49779 2.54877 2.60171 2.65095 Alpha virt. eigenvalues -- 2.66015 2.68612 2.69557 2.70832 2.73334 Alpha virt. eigenvalues -- 2.76380 2.84907 2.86747 2.88399 2.94977 Alpha virt. eigenvalues -- 3.13435 3.15649 4.02016 4.11618 4.15267 Alpha virt. eigenvalues -- 4.23926 4.28530 4.38721 4.42354 4.45930 Alpha virt. eigenvalues -- 4.51353 4.63378 4.87262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16434 -19.16390 -10.28701 -10.23815 -10.23751 1 1 C 1S 0.00003 -0.00002 -0.00006 -0.00013 -0.00018 2 2S 0.00008 -0.00006 -0.00012 -0.00020 -0.00052 3 2PX -0.00006 0.00002 0.00009 0.00004 0.00001 4 2PY -0.00002 0.00000 -0.00002 -0.00006 0.00003 5 2PZ -0.00004 0.00000 -0.00001 0.00014 0.00017 6 3S -0.00079 0.00068 0.00127 -0.00011 0.00141 7 3PX 0.00005 -0.00005 -0.00008 -0.00007 -0.00043 8 3PY -0.00021 0.00021 -0.00026 0.00013 0.00155 9 3PZ 0.00030 -0.00019 -0.00030 -0.00017 0.00001 10 4XX 0.00008 -0.00004 -0.00010 -0.00013 -0.00020 11 4YY 0.00006 -0.00002 -0.00006 -0.00012 -0.00016 12 4ZZ 0.00004 -0.00002 -0.00005 -0.00009 -0.00012 13 4XY 0.00001 -0.00002 0.00002 -0.00005 -0.00009 14 4XZ 0.00002 0.00000 -0.00002 0.00006 0.00005 15 4YZ 0.00000 -0.00001 0.00001 0.00004 -0.00002 16 2 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00024 17 2S -0.00012 0.00001 0.00015 -0.00037 -0.00103 18 2PX -0.00007 -0.00001 -0.00003 0.00006 0.00001 19 2PY 0.00000 -0.00001 0.00004 -0.00004 -0.00011 20 2PZ 0.00002 0.00000 0.00000 -0.00002 -0.00011 21 3S 0.00101 -0.00029 -0.00113 0.00142 0.00432 22 3PX 0.00020 0.00007 0.00031 -0.00084 -0.00146 23 3PY 0.00039 -0.00015 -0.00053 0.00017 0.00113 24 3PZ -0.00028 -0.00006 -0.00038 -0.00010 0.00008 25 4XX 0.00004 -0.00001 0.00004 -0.00002 -0.00009 26 4YY 0.00000 -0.00001 0.00004 -0.00016 -0.00029 27 4ZZ 0.00001 0.00001 0.00005 -0.00008 -0.00020 28 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00017 29 4XZ -0.00001 0.00001 0.00003 0.00009 0.00013 30 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 31 3 C 1S 0.00000 -0.00001 0.00005 -0.00012 0.00021 32 2S 0.00002 -0.00011 0.00016 -0.00057 0.00094 33 2PX -0.00001 -0.00007 -0.00003 0.00005 0.00001 34 2PY 0.00001 0.00000 -0.00004 0.00007 -0.00009 35 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00010 36 3S -0.00030 0.00098 -0.00122 0.00231 -0.00400 37 3PX 0.00007 0.00022 0.00032 -0.00114 0.00129 38 3PY 0.00016 -0.00037 0.00058 -0.00042 0.00108 39 3PZ -0.00007 -0.00030 -0.00039 -0.00009 -0.00009 40 4XX -0.00001 0.00004 0.00004 -0.00004 0.00008 41 4YY -0.00001 0.00000 0.00004 -0.00022 0.00025 42 4ZZ 0.00001 0.00001 0.00005 -0.00012 0.00017 43 4XY -0.00001 -0.00002 -0.00003 0.00012 -0.00016 44 4XZ 0.00001 -0.00001 0.00003 0.00011 -0.00012 45 4YZ 0.00001 0.00002 0.00001 0.00001 -0.00004 46 4 C 1S -0.00002 0.00003 -0.00006 -0.00017 0.00015 47 2S -0.00006 0.00008 -0.00013 -0.00031 0.00047 48 2PX 0.00002 -0.00006 0.00009 0.00004 0.00000 49 2PY 0.00000 0.00002 0.00002 0.00005 0.00004 50 2PZ 0.00000 -0.00004 -0.00001 0.00017 -0.00013 51 3S 0.00071 -0.00075 0.00136 0.00017 -0.00139 52 3PX -0.00005 0.00005 -0.00008 -0.00014 0.00038 53 3PY -0.00021 0.00020 0.00026 -0.00044 0.00150 54 3PZ -0.00020 0.00029 -0.00034 -0.00017 -0.00003 55 4XX -0.00004 0.00007 -0.00010 -0.00017 0.00017 56 4YY -0.00002 0.00006 -0.00007 -0.00015 0.00014 57 4ZZ -0.00002 0.00004 -0.00005 -0.00012 0.00010 58 4XY 0.00002 -0.00001 -0.00002 0.00007 -0.00008 59 4XZ 0.00000 0.00002 -0.00002 0.00007 -0.00004 60 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00002 61 5 H 1S 0.00004 -0.00001 -0.00003 0.00008 0.00000 62 2S -0.00004 0.00001 -0.00026 -0.00006 0.00000 63 6 H 1S -0.00002 0.00004 -0.00004 0.00008 0.00002 64 2S 0.00001 -0.00004 -0.00026 -0.00006 -0.00001 65 7 C 1S 0.00000 0.00000 -0.00013 0.63080 0.76703 66 2S 0.00024 0.00008 -0.00041 0.03106 0.03905 67 2PX -0.00027 0.00004 -0.00001 -0.00027 -0.00030 68 2PY -0.00016 -0.00003 -0.00013 -0.00029 0.00010 69 2PZ 0.00017 -0.00003 0.00000 0.00051 0.00072 70 3S -0.00204 0.00005 0.00090 -0.00562 -0.02152 71 3PX 0.00108 -0.00046 -0.00075 -0.00022 0.00051 72 3PY 0.00082 0.00002 0.00055 0.00132 -0.00517 73 3PZ -0.00075 0.00038 0.00072 -0.00063 -0.00377 74 4XX 0.00013 -0.00004 0.00006 -0.00577 -0.00669 75 4YY 0.00010 -0.00011 -0.00003 -0.00579 -0.00636 76 4ZZ 0.00006 -0.00003 -0.00005 -0.00579 -0.00668 77 4XY 0.00010 0.00002 -0.00003 0.00007 -0.00007 78 4XZ -0.00007 0.00002 -0.00016 -0.00015 -0.00017 79 4YZ -0.00007 -0.00003 -0.00001 0.00010 0.00003 80 8 H 1S 0.00011 0.00007 0.00006 -0.00021 -0.00015 81 2S 0.00011 0.00013 0.00039 0.00155 0.00052 82 9 C 1S 0.00000 0.00000 -0.00014 0.76669 -0.63123 83 2S 0.00008 0.00024 -0.00042 0.03803 -0.03236 84 2PX 0.00005 -0.00027 -0.00001 -0.00032 0.00024 85 2PY 0.00003 0.00015 0.00013 0.00025 0.00016 86 2PZ -0.00003 0.00018 0.00000 0.00064 -0.00060 87 3S 0.00006 -0.00205 0.00091 -0.00988 0.02013 88 3PX -0.00047 0.00108 -0.00073 -0.00010 -0.00052 89 3PY -0.00001 -0.00079 -0.00054 -0.00024 -0.00535 90 3PZ 0.00038 -0.00075 0.00072 -0.00141 0.00351 91 4XX -0.00004 0.00013 0.00006 -0.00694 0.00545 92 4YY -0.00011 0.00009 -0.00003 -0.00689 0.00512 93 4ZZ -0.00003 0.00006 -0.00005 -0.00696 0.00543 94 4XY -0.00002 -0.00010 0.00004 -0.00005 -0.00008 95 4XZ 0.00002 -0.00008 -0.00016 -0.00018 0.00014 96 4YZ 0.00003 0.00007 0.00001 -0.00010 0.00001 97 10 H 1S 0.00007 0.00011 0.00006 -0.00023 0.00011 98 2S 0.00013 0.00011 0.00037 0.00162 -0.00023 99 11 H 1S 0.00000 0.00002 0.00002 -0.00010 0.00012 100 2S -0.00003 0.00004 -0.00015 -0.00020 0.00018 101 12 H 1S 0.00001 0.00000 0.00002 -0.00007 -0.00013 102 2S 0.00004 -0.00003 -0.00014 -0.00017 -0.00021 103 13 C 1S -0.00001 0.00002 -0.00002 -0.00008 0.00004 104 2S -0.00003 0.00013 -0.00006 -0.00013 0.00009 105 2PX 0.00001 -0.00001 0.00001 0.00015 -0.00012 106 2PY -0.00002 -0.00002 0.00004 0.00003 0.00001 107 2PZ 0.00000 -0.00002 0.00001 0.00007 0.00000 108 3S 0.00030 -0.00094 0.00014 0.00019 0.00040 109 3PX -0.00016 0.00046 -0.00022 -0.00039 0.00033 110 3PY -0.00015 0.00005 -0.00018 0.00005 -0.00014 111 3PZ 0.00002 -0.00015 0.00008 -0.00041 0.00050 112 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 113 4YY 0.00000 0.00002 -0.00003 -0.00006 0.00004 114 4ZZ 0.00000 0.00002 -0.00002 -0.00003 0.00002 115 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00002 116 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 117 4YZ 0.00000 -0.00001 -0.00001 0.00003 -0.00005 118 14 H 1S -0.00002 0.00006 -0.00002 -0.00005 0.00005 119 2S 0.00001 -0.00005 0.00005 -0.00040 0.00020 120 15 H 1S 0.00000 0.00001 0.00001 0.00001 -0.00004 121 2S 0.00004 -0.00008 0.00007 0.00043 -0.00038 122 16 C 1S 0.00002 -0.00001 -0.00002 -0.00007 -0.00005 123 2S 0.00013 -0.00003 -0.00005 -0.00011 -0.00010 124 2PX -0.00001 0.00001 0.00001 0.00012 0.00015 125 2PY 0.00002 0.00002 -0.00004 -0.00004 0.00000 126 2PZ -0.00002 0.00000 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0.01300 -0.00010 0.00170 -0.00004 0.00417 147 3PX 0.00037 -0.00009 -0.00058 0.00035 0.00076 148 3PY 0.00038 0.00010 -0.00013 -0.00065 0.00044 149 3PZ -0.00015 0.00001 0.00043 -0.00020 -0.00003 150 4XX -0.00819 -0.00001 -0.00018 -0.00013 -0.00041 151 4YY -0.00827 -0.00007 -0.00051 0.00000 -0.00041 152 4ZZ -0.00818 -0.00001 -0.00007 -0.00004 -0.00036 153 4XY 0.00001 -0.00001 0.00018 -0.00006 -0.00016 154 4XZ 0.00004 0.00002 0.00018 0.00025 0.00037 155 4YZ -0.00001 0.00000 -0.00017 0.00005 0.00013 156 20 O 1S -0.00410 0.99271 -0.00008 -0.00005 0.00014 157 2S -0.00005 0.02573 -0.00008 -0.00001 0.00044 158 2PX -0.00001 0.00022 0.00008 -0.00008 0.00003 159 2PY 0.00002 -0.00086 0.00000 -0.00003 -0.00004 160 2PZ 0.00002 -0.00012 -0.00006 0.00006 -0.00001 161 3S -0.00021 0.01299 0.00170 0.00083 -0.00414 162 3PX -0.00010 0.00037 -0.00059 0.00052 -0.00069 163 3PY -0.00009 -0.00037 0.00012 0.00055 0.00056 164 3PZ 0.00001 -0.00016 0.00043 -0.00021 0.00001 165 4XX 0.00005 -0.00819 -0.00018 -0.00021 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0.00000 189 2S -0.00283 0.00919 0.00000 0.00000 0.00000 186 187 188 189 186 22 H 1S 0.22328 187 2S 0.11480 0.16978 188 23 H 1S -0.00058 -0.01058 0.22324 189 2S -0.01043 -0.03892 0.11483 0.17386 Gross orbital populations: 1 1 1 C 1S 1.99203 2 2S 0.70458 3 2PX 0.62862 4 2PY 0.74005 5 2PZ 0.71222 6 3S 0.50208 7 3PX 0.38967 8 3PY 0.20171 9 3PZ 0.22485 10 4XX -0.01736 11 4YY 0.00120 12 4ZZ 0.00102 13 4XY 0.00687 14 4XZ 0.00585 15 4YZ 0.01114 16 2 C 1S 1.99270 17 2S 0.70285 18 2PX 0.62670 19 2PY 0.72310 20 2PZ 0.68975 21 3S 0.58284 22 3PX 0.30559 23 3PY 0.25241 24 3PZ 0.27020 25 4XX -0.01387 26 4YY 0.01115 27 4ZZ -0.00697 28 4XY 0.00439 29 4XZ 0.00815 30 4YZ 0.00681 31 3 C 1S 1.99271 32 2S 0.70272 33 2PX 0.62713 34 2PY 0.72361 35 2PZ 0.68851 36 3S 0.58382 37 3PX 0.30282 38 3PY 0.25421 39 3PZ 0.27040 40 4XX -0.01365 41 4YY 0.01118 42 4ZZ -0.00708 43 4XY 0.00446 44 4XZ 0.00828 45 4YZ 0.00674 46 4 C 1S 1.99203 47 2S 0.70430 48 2PX 0.62929 49 2PY 0.73998 50 2PZ 0.71208 51 3S 0.50253 52 3PX 0.39063 53 3PY 0.20120 54 3PZ 0.22451 55 4XX -0.01732 56 4YY 0.00107 57 4ZZ 0.00116 58 4XY 0.00681 59 4XZ 0.00590 60 4YZ 0.01108 61 5 H 1S 0.53352 62 2S 0.34557 63 6 H 1S 0.53351 64 2S 0.34563 65 7 C 1S 1.99229 66 2S 0.70514 67 2PX 0.59962 68 2PY 0.75828 69 2PZ 0.64846 70 3S 0.48729 71 3PX 0.23189 72 3PY 0.16390 73 3PZ 0.29276 74 4XX -0.00489 75 4YY 0.00914 76 4ZZ -0.00914 77 4XY 0.01303 78 4XZ 0.01162 79 4YZ 0.01340 80 8 H 1S 0.53115 81 2S 0.30029 82 9 C 1S 1.99231 83 2S 0.70479 84 2PX 0.59902 85 2PY 0.75961 86 2PZ 0.64763 87 3S 0.48870 88 3PX 0.23148 89 3PY 0.16578 90 3PZ 0.29239 91 4XX -0.00480 92 4YY 0.00943 93 4ZZ -0.00919 94 4XY 0.01285 95 4XZ 0.01173 96 4YZ 0.01334 97 10 H 1S 0.53111 98 2S 0.30019 99 11 H 1S 0.53295 100 2S 0.33822 101 12 H 1S 0.53299 102 2S 0.33865 103 13 C 1S 1.99221 104 2S 0.68100 105 2PX 0.70486 106 2PY 0.68888 107 2PZ 0.70857 108 3S 0.58643 109 3PX 0.30970 110 3PY 0.26650 111 3PZ 0.31003 112 4XX 0.00287 113 4YY -0.00229 114 4ZZ 0.00521 115 4XY 0.00731 116 4XZ 0.00588 117 4YZ 0.00747 118 14 H 1S 0.53131 119 2S 0.34182 120 15 H 1S 0.52522 121 2S 0.32757 122 16 C 1S 1.99220 123 2S 0.68097 124 2PX 0.70506 125 2PY 0.68877 126 2PZ 0.70859 127 3S 0.58663 128 3PX 0.31108 129 3PY 0.26534 130 3PZ 0.31047 131 4XX 0.00307 132 4YY -0.00235 133 4ZZ 0.00538 134 4XY 0.00731 135 4XZ 0.00570 136 4YZ 0.00736 137 17 H 1S 0.53132 138 2S 0.34167 139 18 H 1S 0.52519 140 2S 0.32762 141 19 O 1S 1.99240 142 2S 0.89977 143 2PX 0.91636 144 2PY 0.95074 145 2PZ 1.02917 146 3S 1.02415 147 3PX 0.50840 148 3PY 0.56781 149 3PZ 0.59726 150 4XX 0.00183 151 4YY -0.00148 152 4ZZ -0.00767 153 4XY 0.00789 154 4XZ 0.00382 155 4YZ 0.00602 156 20 O 1S 1.99240 157 2S 0.89963 158 2PX 0.91631 159 2PY 0.94883 160 2PZ 1.03121 161 3S 1.02440 162 3PX 0.50840 163 3PY 0.56642 164 3PZ 0.59925 165 4XX 0.00186 166 4YY -0.00130 167 4ZZ -0.00782 168 4XY 0.00780 169 4XZ 0.00387 170 4YZ 0.00592 171 21 C 1S 1.99201 172 2S 0.71422 173 2PX 0.70669 174 2PY 0.51722 175 2PZ 0.73391 176 3S 0.47012 177 3PX 0.22949 178 3PY 0.10885 179 3PZ 0.25054 180 4XX 0.01186 181 4YY 0.00088 182 4ZZ 0.01392 183 4XY 0.01783 184 4XZ 0.00796 185 4YZ 0.01608 186 22 H 1S 0.53924 187 2S 0.31100 188 23 H 1S 0.53908 189 2S 0.31046 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871679 0.570523 -0.038308 0.516953 0.368214 -0.050412 2 C 0.570523 5.019175 -0.025239 -0.038711 -0.050350 0.006035 3 C -0.038308 -0.025239 5.022100 0.568848 0.006039 -0.050353 4 C 0.516953 -0.038711 0.568848 4.876355 -0.050570 0.368330 5 H 0.368214 -0.050350 0.006039 -0.050570 0.613590 -0.007000 6 H -0.050412 0.006035 -0.050353 0.368330 -0.007000 0.613348 7 C -0.021170 0.113296 -0.010868 -0.035802 0.000233 0.000555 8 H -0.000953 -0.029732 0.001963 0.001401 -0.000178 0.000012 9 C -0.034694 -0.010393 0.114734 -0.022408 0.000564 0.000195 10 H 0.001363 0.001948 -0.030708 -0.000760 0.000012 -0.000176 11 H 0.006666 0.000243 0.362085 -0.036746 -0.000146 -0.007632 12 H -0.036793 0.362185 0.000226 0.006661 -0.007644 -0.000147 13 C -0.029826 -0.036714 0.367942 -0.024373 -0.000113 0.005477 14 H 0.000848 0.002056 -0.039375 0.003670 0.000015 -0.000174 15 H 0.002189 0.002011 -0.032900 -0.006409 0.000006 -0.000068 16 C -0.024469 0.369231 -0.036368 -0.030022 0.005493 -0.000107 17 H 0.003618 -0.039298 0.001986 0.000861 -0.000175 0.000015 18 H -0.006355 -0.033268 0.002104 0.002156 -0.000067 0.000006 19 O 0.002713 -0.028440 -0.000170 0.003162 0.000321 -0.000055 20 O 0.002902 -0.000100 -0.029267 0.002706 -0.000055 0.000382 21 C 0.000422 0.000282 0.000270 0.000534 -0.000269 -0.000279 22 H 0.000426 -0.000101 -0.000102 0.000442 -0.000003 -0.000001 23 H -0.000996 0.001157 0.001210 -0.001048 0.001177 0.001190 7 8 9 10 11 12 1 C -0.021170 -0.000953 -0.034694 0.001363 0.006666 -0.036793 2 C 0.113296 -0.029732 -0.010393 0.001948 0.000243 0.362185 3 C -0.010868 0.001963 0.114734 -0.030708 0.362085 0.000226 4 C -0.035802 0.001401 -0.022408 -0.000760 -0.036746 0.006661 5 H 0.000233 -0.000178 0.000564 0.000012 -0.000146 -0.007644 6 H 0.000555 0.000012 0.000195 -0.000176 -0.007632 -0.000147 7 C 4.924173 0.372537 0.513840 -0.041578 0.001494 -0.011224 8 H 0.372537 0.552226 -0.041859 -0.000986 -0.000051 -0.000689 9 C 0.513840 -0.041859 4.927577 0.372359 -0.011710 0.001395 10 H -0.041578 -0.000986 0.372359 0.552969 -0.000854 -0.000048 11 H 0.001494 -0.000051 -0.011710 -0.000854 0.607454 0.000001 12 H -0.011224 -0.000689 0.001395 -0.000048 0.000001 0.607614 13 C -0.011762 -0.000066 -0.022343 -0.003130 -0.054066 0.005396 14 H 0.000167 -0.000573 -0.005871 0.009064 -0.001462 -0.000178 15 H 0.000522 0.000024 0.002562 -0.000306 -0.000548 -0.000121 16 C -0.020867 -0.003129 -0.011407 -0.000116 0.005387 -0.054281 17 H -0.005947 0.008984 0.000158 -0.000577 -0.000179 -0.001494 18 H 0.002491 -0.000302 0.000524 0.000024 -0.000119 -0.000510 19 O 0.223494 -0.034833 -0.036523 0.002189 -0.000017 0.001410 20 O -0.036488 0.002192 0.222955 -0.034807 0.001474 -0.000016 21 C -0.052845 0.005753 -0.053125 0.005716 -0.000101 -0.000092 22 H 0.004167 0.000016 0.004292 0.000023 0.000001 0.000001 23 H 0.004370 -0.000312 0.004239 -0.000320 -0.000007 -0.000008 13 14 15 16 17 18 1 C -0.029826 0.000848 0.002189 -0.024469 0.003618 -0.006355 2 C -0.036714 0.002056 0.002011 0.369231 -0.039298 -0.033268 3 C 0.367942 -0.039375 -0.032900 -0.036368 0.001986 0.002104 4 C -0.024373 0.003670 -0.006409 -0.030022 0.000861 0.002156 5 H -0.000113 0.000015 0.000006 0.005493 -0.000175 -0.000067 6 H 0.005477 -0.000174 -0.000068 -0.000107 0.000015 0.000006 7 C -0.011762 0.000167 0.000522 -0.020867 -0.005947 0.002491 8 H -0.000066 -0.000573 0.000024 -0.003129 0.008984 -0.000302 9 C -0.022343 -0.005871 0.002562 -0.011407 0.000158 0.000524 10 H -0.003130 0.009064 -0.000306 -0.000116 -0.000577 0.000024 11 H -0.054066 -0.001462 -0.000548 0.005387 -0.000179 -0.000119 12 H 0.005396 -0.000178 -0.000121 -0.054281 -0.001494 -0.000510 13 C 5.089699 0.358382 0.364000 0.330768 -0.030481 -0.035107 14 H 0.358382 0.626979 -0.042526 -0.030571 -0.012330 0.004824 15 H 0.364000 -0.042526 0.605613 -0.034881 0.004834 -0.011174 16 C 0.330768 -0.030571 -0.034881 5.087312 0.358420 0.364336 17 H -0.030481 -0.012330 0.004834 0.358420 0.627105 -0.042692 18 H -0.035107 0.004824 -0.011174 0.364336 -0.042692 0.605971 19 O 0.000250 -0.000005 -0.000001 0.000664 0.000202 -0.000039 20 O 0.000738 0.000203 -0.000040 0.000234 -0.000006 -0.000001 21 C -0.000023 -0.000012 0.000001 -0.000023 -0.000012 0.000001 22 H 0.000004 0.000000 0.000000 0.000003 0.000000 0.000000 23 H -0.000032 -0.000003 0.000001 -0.000027 -0.000003 0.000001 19 20 21 22 23 1 C 0.002713 0.002902 0.000422 0.000426 -0.000996 2 C -0.028440 -0.000100 0.000282 -0.000101 0.001157 3 C -0.000170 -0.029267 0.000270 -0.000102 0.001210 4 C 0.003162 0.002706 0.000534 0.000442 -0.001048 5 H 0.000321 -0.000055 -0.000269 -0.000003 0.001177 6 H -0.000055 0.000382 -0.000279 -0.000001 0.001190 7 C 0.223494 -0.036488 -0.052845 0.004167 0.004370 8 H -0.034833 0.002192 0.005753 0.000016 -0.000312 9 C -0.036523 0.222955 -0.053125 0.004292 0.004239 10 H 0.002189 -0.034807 0.005716 0.000023 -0.000320 11 H -0.000017 0.001474 -0.000101 0.000001 -0.000007 12 H 0.001410 -0.000016 -0.000092 0.000001 -0.000008 13 C 0.000250 0.000738 -0.000023 0.000004 -0.000032 14 H -0.000005 0.000203 -0.000012 0.000000 -0.000003 15 H -0.000001 -0.000040 0.000001 0.000000 0.000001 16 C 0.000664 0.000234 -0.000023 0.000003 -0.000027 17 H 0.000202 -0.000006 -0.000012 0.000000 -0.000003 18 H -0.000039 -0.000001 0.000001 0.000000 0.000001 19 O 8.234898 -0.040540 0.250695 -0.038543 -0.044366 20 O -0.040540 8.236519 0.251241 -0.038647 -0.044378 21 C 0.250695 0.251241 4.665881 0.356107 0.361456 22 H -0.038543 -0.038647 0.356107 0.622667 -0.060511 23 H -0.044366 -0.044378 0.361456 -0.060511 0.626747 Mulliken charges: 1 1 C -0.104540 2 C -0.155795 3 C -0.155849 4 C -0.105230 5 H 0.120905 6 H 0.120858 7 C 0.087211 8 H 0.168556 9 C 0.084938 10 H 0.168698 11 H 0.128833 12 H 0.128352 13 C -0.274620 14 H 0.126873 15 H 0.147211 16 C -0.275579 17 H 0.127009 18 H 0.147193 19 O -0.496467 20 O -0.497201 21 C 0.208422 22 H 0.149758 23 H 0.150462 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016365 2 C -0.027443 3 C -0.027015 4 C 0.015628 7 C 0.255767 9 C 0.253637 13 C -0.000536 16 C -0.001377 19 O -0.496467 20 O -0.497201 21 C 0.508642 APT charges: 1 1 C -0.497571 2 C -0.478884 3 C -0.479511 4 C -0.499273 5 H 0.480592 6 H 0.479993 7 C -0.342630 8 H 0.474653 9 C -0.344184 10 H 0.476021 11 H 0.465700 12 H 0.466432 13 C -0.944003 14 H 0.403428 15 H 0.565166 16 C -0.944700 17 H 0.402595 18 H 0.566233 19 O -0.330720 20 O -0.332756 21 C -0.525719 22 H 0.630845 23 H 0.308296 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016980 2 C -0.012451 3 C -0.013812 4 C -0.019281 7 C 0.132023 9 C 0.131837 13 C 0.024591 16 C 0.024128 19 O -0.330720 20 O -0.332756 21 C 0.413421 Electronic spatial extent (au): = 1414.7131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4902 Y= 0.0041 Z= -0.6829 Tot= 0.8407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.3373 YY= -66.0914 ZZ= -63.1632 XY= 0.0343 XZ= -4.2960 YZ= -0.0374 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1933 YY= -1.5607 ZZ= 1.3674 XY= 0.0343 XZ= -4.2960 YZ= -0.0374 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.8775 YYY= 0.0750 ZZZ= -2.5062 XYY= 4.4630 XXY= -0.1113 XXZ= 2.0988 XZZ= -9.8097 YZZ= -0.0697 YYZ= -3.6689 XYZ= 0.1061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -949.6515 YYYY= -456.4940 ZZZZ= -374.9449 XXXY= 0.4603 XXXZ= -10.0743 YYYX= -0.1184 YYYZ= -0.0578 ZZZX= -12.6992 ZZZY= 0.0478 XXYY= -267.5068 XXZZ= -240.5354 YYZZ= -134.1907 XXYZ= -0.0121 YYXZ= -3.6142 ZZXY= -0.0128 N-N= 6.580247069970D+02 E-N=-2.481180520774D+03 KE= 4.958730646703D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.164342 29.027188 2 O -19.163903 29.027189 3 O -10.287006 15.889790 4 O -10.238152 15.880843 5 O -10.237505 15.892899 6 O -10.188279 15.882256 7 O -10.188081 15.888955 8 O -10.185156 15.887143 9 O -10.184846 15.886603 10 O -10.168509 15.878316 11 O -10.167975 15.885097 12 O -1.082328 2.281120 13 O -0.992904 2.767734 14 O -0.836891 1.392971 15 O -0.758517 1.717238 16 O -0.737919 1.476355 17 O -0.736634 1.523061 18 O -0.639585 1.892048 19 O -0.610345 1.502175 20 O -0.606438 1.633224 21 O -0.587868 1.390548 22 O -0.529718 1.227443 23 O -0.500845 1.094299 24 O -0.492752 1.109918 25 O -0.472664 1.374368 26 O -0.456063 1.074738 27 O -0.443523 1.580180 28 O -0.425382 1.526037 29 O -0.413389 1.469313 30 O -0.402723 1.230252 31 O -0.390997 1.514417 32 O -0.382620 1.586540 33 O -0.358832 1.370285 34 O -0.358337 1.360946 35 O -0.342062 2.313690 36 O -0.332088 1.822505 37 O -0.326149 1.589717 38 O -0.318733 1.381010 39 O -0.273810 1.510939 40 O -0.197417 1.435444 41 O -0.183704 1.761736 42 V -0.000003 1.476081 43 V 0.026134 1.566252 44 V 0.076322 0.905216 45 V 0.100405 1.294994 46 V 0.104828 1.694219 47 V 0.110586 0.954912 48 V 0.127431 1.494941 49 V 0.136627 1.589957 50 V 0.137944 1.045934 51 V 0.144989 1.369026 52 V 0.164555 1.523519 53 V 0.171187 1.287058 54 V 0.177493 2.152135 55 V 0.186175 1.364015 56 V 0.192904 1.241168 57 V 0.201125 1.209752 58 V 0.209179 1.720650 59 V 0.241598 1.350321 60 V 0.244291 1.444271 61 V 0.247156 1.348926 62 V 0.302315 1.660585 63 V 0.327120 1.455227 64 V 0.331822 2.041566 65 V 0.373914 2.297699 66 V 0.438875 2.019081 67 V 0.463793 1.763488 68 V 0.492777 1.896804 69 V 0.496852 1.672829 70 V 0.505319 2.159893 71 V 0.524588 2.129099 72 V 0.537505 2.219930 73 V 0.537657 2.178279 74 V 0.563276 2.029608 75 V 0.569219 1.859578 76 V 0.579824 1.991627 77 V 0.582385 2.316479 78 V 0.608770 2.092794 79 V 0.651552 2.575134 80 V 0.658305 2.047991 81 V 0.661858 2.462026 82 V 0.690799 2.478621 83 V 0.699429 2.251820 84 V 0.722529 2.398049 85 V 0.748328 2.545211 86 V 0.771002 2.305470 87 V 0.775190 2.654411 88 V 0.804770 2.712953 89 V 0.819024 2.480967 90 V 0.833612 2.550965 91 V 0.834146 2.555007 92 V 0.846155 2.554724 93 V 0.850669 2.767116 94 V 0.864275 2.550181 95 V 0.865719 2.740377 96 V 0.878301 2.424437 97 V 0.885931 2.702641 98 V 0.896611 2.470584 99 V 0.897185 2.753029 100 V 0.911184 2.733022 101 V 0.940081 2.547480 102 V 0.942310 2.557479 103 V 0.953323 2.765762 104 V 0.966103 2.312738 105 V 0.972028 2.663628 106 V 1.031412 2.689799 107 V 1.074277 2.478098 108 V 1.077880 2.962380 109 V 1.122357 2.905153 110 V 1.139302 2.577599 111 V 1.148827 2.500346 112 V 1.206638 2.572965 113 V 1.214091 2.450260 114 V 1.220875 2.870397 115 V 1.250558 2.480432 116 V 1.321034 2.632302 117 V 1.354296 2.616619 118 V 1.377593 3.020615 119 V 1.415142 2.567202 120 V 1.424343 2.657116 121 V 1.455955 2.567333 122 V 1.462997 2.643549 123 V 1.469853 2.659248 124 V 1.540992 2.776134 125 V 1.577284 2.905151 126 V 1.618752 2.784096 127 V 1.654103 2.802537 128 V 1.655588 2.838934 129 V 1.711802 2.969152 130 V 1.719508 2.868260 131 V 1.760166 3.092627 132 V 1.761270 2.890347 133 V 1.781610 2.980545 134 V 1.855208 3.082875 135 V 1.876565 3.271209 136 V 1.891238 3.247991 137 V 1.904729 3.458758 138 V 1.936177 3.795827 139 V 1.952713 3.358848 140 V 1.986181 3.515391 141 V 1.987144 3.415070 142 V 2.008928 3.375321 143 V 2.021467 3.548632 144 V 2.047664 3.739457 145 V 2.077408 3.450013 146 V 2.083403 3.524581 147 V 2.120834 3.529368 148 V 2.157292 3.623668 149 V 2.168647 3.629342 150 V 2.209402 3.515053 151 V 2.237671 3.559311 152 V 2.241873 3.655651 153 V 2.275389 3.558580 154 V 2.288099 3.647808 155 V 2.309412 3.691022 156 V 2.331678 3.604365 157 V 2.364716 3.768678 158 V 2.408736 3.699409 159 V 2.424836 3.867888 160 V 2.439116 3.857882 161 V 2.462564 3.851109 162 V 2.472097 3.876221 163 V 2.497787 3.919032 164 V 2.548772 3.943367 165 V 2.601708 4.326991 166 V 2.650952 4.464305 167 V 2.660154 4.244121 168 V 2.686123 4.258365 169 V 2.695573 4.325486 170 V 2.708321 4.418597 171 V 2.733338 4.250961 172 V 2.763801 4.320327 173 V 2.849074 4.544219 174 V 2.867466 4.627537 175 V 2.883992 4.619609 176 V 2.949768 4.788543 177 V 3.134352 4.933602 178 V 3.156489 4.860124 179 V 4.020156 10.866548 180 V 4.116175 10.620279 181 V 4.152672 10.152847 182 V 4.239259 10.266064 183 V 4.285298 10.363971 184 V 4.387210 10.552329 185 V 4.423541 10.521621 186 V 4.459303 10.406449 187 V 4.513526 10.535279 188 V 4.633775 10.689051 189 V 4.872620 11.550957 Total kinetic energy from orbitals= 4.958730646703D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 153.363 -0.253 176.023 9.806 0.260 164.616 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 0.004010306 0.021664658 0.016939744 2 6 0.000055698 -0.004563893 -0.011731853 3 6 0.000257379 0.004817607 -0.011554654 4 6 0.004532758 -0.021661017 0.016980779 5 1 -0.001117916 -0.001351490 -0.001069294 6 1 -0.001184684 0.001340372 -0.001017074 7 6 -0.015209074 -0.009862036 0.011079621 8 1 -0.000192412 0.003868477 -0.011949007 9 6 -0.015255914 0.009567804 0.011111559 10 1 -0.000184699 -0.003909160 -0.011869272 11 1 0.001093233 -0.000269356 0.003822819 12 1 0.001023905 0.000056966 0.003811401 13 6 0.013640489 0.008830556 0.000075124 14 1 -0.000442621 0.000259432 0.005103114 15 1 -0.006114733 -0.002496852 -0.003863503 16 6 0.013572343 -0.008593333 -0.000225169 17 1 -0.000364528 -0.000339141 0.005123399 18 1 -0.006109344 0.002475412 -0.003832193 19 8 -0.003180494 0.017953829 -0.000069753 20 8 -0.003282578 -0.017982256 -0.000331095 21 6 0.023901923 0.000275081 -0.021346213 22 1 -0.000896755 -0.000063120 0.007520698 23 1 -0.008552285 -0.000018538 -0.002709177 ------------------------------------------------------------------- Cartesian Forces: Max 0.023901923 RMS 0.009042537 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015632408 RMS 0.003668707 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 --- -0.02665 0.00020 0.00202 0.00310 0.00395 Eigenvalues --- 0.00722 0.01036 0.01187 0.01219 0.01234 Eigenvalues --- 0.01543 0.01694 0.01934 0.02057 0.02802 Eigenvalues --- 0.03002 0.03318 0.03475 0.03539 0.03856 Eigenvalues --- 0.04112 0.05175 0.05537 0.06006 0.06287 Eigenvalues --- 0.06578 0.07019 0.07618 0.07870 0.08357 Eigenvalues --- 0.09094 0.09699 0.09913 0.10968 0.11565 Eigenvalues --- 0.11680 0.12093 0.13501 0.15982 0.18238 Eigenvalues --- 0.22247 0.23483 0.24443 0.25956 0.26685 Eigenvalues --- 0.27496 0.28981 0.29827 0.30004 0.30287 Eigenvalues --- 0.31566 0.32694 0.33162 0.33648 0.34795 Eigenvalues --- 0.35115 0.35150 0.35983 0.36073 0.37575 Eigenvalues --- 0.42639 0.45418 0.47534 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D63 1 -0.48371 -0.44875 0.25112 -0.22645 0.19527 D78 R5 D72 D65 R10 1 -0.18714 -0.16436 0.16434 -0.16228 -0.14551 RFO step: Lambda0=1.234298374D-04 Lambda=-1.66808406D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.03737933 RMS(Int)= 0.00061767 Iteration 2 RMS(Cart)= 0.00050797 RMS(Int)= 0.00026614 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00026614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58288 0.01440 0.00000 0.02004 0.01999 2.60287 R2 2.70732 -0.01512 0.00000 -0.02860 -0.02871 2.67861 R3 2.05267 0.00040 0.00000 0.00161 0.00161 2.05428 R4 4.19161 0.00755 0.00000 0.09877 0.09926 4.29087 R5 4.39697 0.00622 0.00000 0.11823 0.11747 4.51444 R6 2.05935 -0.00063 0.00000 -0.00138 -0.00138 2.05798 R7 2.85059 0.00315 0.00000 0.00748 0.00726 2.85785 R8 2.58401 0.01472 0.00000 0.01987 0.01983 2.60384 R9 4.15740 0.00775 0.00000 0.10504 0.10532 4.26272 R10 4.38627 0.00758 0.00000 0.13840 0.13815 4.52442 R11 2.05985 -0.00081 0.00000 -0.00171 -0.00171 2.05814 R12 2.85150 0.00318 0.00000 0.00634 0.00628 2.85778 R13 2.05244 0.00045 0.00000 0.00174 0.00174 2.05418 R14 2.02370 0.00275 0.00000 0.00845 0.00878 2.03248 R15 2.60103 0.00085 0.00000 0.00260 0.00266 2.60369 R16 2.66590 -0.00983 0.00000 -0.03129 -0.03137 2.63453 R17 4.26566 0.00120 0.00000 0.01677 0.01699 4.28265 R18 2.02464 0.00211 0.00000 0.00786 0.00820 2.03284 R19 2.66788 -0.00968 0.00000 -0.03129 -0.03133 2.63654 R20 2.08992 -0.00463 0.00000 -0.01031 -0.01031 2.07961 R21 2.10136 -0.00752 0.00000 -0.01888 -0.01888 2.08248 R22 2.91356 0.00425 0.00000 0.01931 0.01916 2.93271 R23 2.09004 -0.00409 0.00000 -0.00932 -0.00927 2.08077 R24 2.10139 -0.00748 0.00000 -0.01892 -0.01892 2.08246 R25 2.74850 -0.01560 0.00000 -0.04465 -0.04449 2.70401 R26 2.74774 -0.01563 0.00000 -0.04484 -0.04467 2.70307 R27 2.07342 -0.00157 0.00000 0.00250 0.00250 2.07591 R28 2.07440 -0.00382 0.00000 -0.00191 -0.00191 2.07249 A1 2.06751 -0.00017 0.00000 0.00100 0.00085 2.06836 A2 2.12206 -0.00154 0.00000 -0.01641 -0.01640 2.10566 A3 2.07508 0.00137 0.00000 0.01122 0.01108 2.08616 A4 1.66397 0.00232 0.00000 0.02202 0.02231 1.68628 A5 2.12560 0.00271 0.00000 0.01742 0.01729 2.14289 A6 2.10762 -0.00124 0.00000 -0.01400 -0.01439 2.09323 A7 2.11717 0.00029 0.00000 -0.00476 -0.00471 2.11246 A8 1.70478 -0.00060 0.00000 0.00261 0.00276 1.70754 A9 1.62857 0.00109 0.00000 0.00567 0.00523 1.63380 A10 1.37416 0.00122 0.00000 0.03012 0.03016 1.40433 A11 1.46731 -0.00118 0.00000 -0.01343 -0.01340 1.45391 A12 2.01183 0.00003 0.00000 0.00879 0.00864 2.02047 A13 1.67164 0.00220 0.00000 0.02082 0.02113 1.69277 A14 2.13571 0.00246 0.00000 0.01540 0.01490 2.15061 A15 2.10658 -0.00142 0.00000 -0.01350 -0.01375 2.09283 A16 2.11505 0.00045 0.00000 -0.00465 -0.00469 2.11036 A17 1.70122 -0.00064 0.00000 0.00391 0.00405 1.70526 A18 1.63452 0.00143 0.00000 0.00486 0.00451 1.63903 A19 1.37042 0.00186 0.00000 0.03677 0.03682 1.40724 A20 1.47065 -0.00141 0.00000 -0.01864 -0.01825 1.45240 A21 2.01157 -0.00004 0.00000 0.00810 0.00789 2.01946 A22 2.06666 -0.00004 0.00000 0.00049 0.00036 2.06703 A23 2.07558 0.00122 0.00000 0.01088 0.01076 2.08634 A24 2.12207 -0.00151 0.00000 -0.01544 -0.01547 2.10660 A25 1.88113 -0.00077 0.00000 -0.01031 -0.01021 1.87092 A26 1.75337 0.00571 0.00000 0.03570 0.03546 1.78883 A27 2.34563 -0.00325 0.00000 -0.04898 -0.04897 2.29667 A28 1.95281 0.00476 0.00000 0.04279 0.04222 1.99503 A29 1.91601 -0.00251 0.00000 -0.00587 -0.00593 1.91008 A30 0.98523 -0.00111 0.00000 -0.01912 -0.01898 0.96625 A31 1.84969 0.00283 0.00000 0.02017 0.01959 1.86928 A32 1.88539 -0.00106 0.00000 -0.00767 -0.00758 1.87781 A33 1.75419 0.00620 0.00000 0.03292 0.03286 1.78705 A34 2.34202 -0.00453 0.00000 -0.05625 -0.05634 2.28568 A35 1.91466 -0.00263 0.00000 -0.00613 -0.00636 1.90830 A36 1.95105 0.00580 0.00000 0.04626 0.04548 1.99653 A37 1.94073 -0.00114 0.00000 -0.01065 -0.01060 1.93012 A38 1.87163 0.00166 0.00000 0.00982 0.00987 1.88150 A39 1.97711 -0.00200 0.00000 -0.00609 -0.00620 1.97091 A40 1.83700 -0.00067 0.00000 -0.00053 -0.00052 1.83647 A41 1.92594 0.00171 0.00000 0.00695 0.00692 1.93286 A42 1.90495 0.00057 0.00000 0.00122 0.00125 1.90620 A43 1.97727 -0.00124 0.00000 -0.00575 -0.00580 1.97148 A44 1.94030 -0.00019 0.00000 -0.00447 -0.00441 1.93590 A45 1.87202 0.00109 0.00000 0.00748 0.00750 1.87952 A46 1.92596 0.00044 0.00000 0.00228 0.00211 1.92808 A47 1.90493 0.00039 0.00000 0.00022 0.00024 1.90516 A48 1.83687 -0.00038 0.00000 0.00099 0.00110 1.83797 A49 1.70046 0.00268 0.00000 0.03213 0.03194 1.73240 A50 1.86448 0.00064 0.00000 -0.00049 -0.00039 1.86409 A51 1.86447 0.00064 0.00000 -0.00035 -0.00017 1.86430 A52 1.85799 0.00388 0.00000 0.01400 0.01391 1.87190 A53 1.88810 0.00093 0.00000 0.01660 0.01610 1.90420 A54 1.89549 0.00144 0.00000 0.01532 0.01511 1.91060 A55 1.88805 0.00104 0.00000 0.01678 0.01630 1.90435 A56 1.89630 0.00138 0.00000 0.01546 0.01522 1.91153 A57 2.03060 -0.00770 0.00000 -0.07146 -0.07139 1.95920 D1 -1.15270 0.00044 0.00000 0.00288 0.00326 -1.14944 D2 -1.26452 0.00256 0.00000 0.03167 0.03183 -1.23269 D3 -2.93684 -0.00003 0.00000 -0.01093 -0.01049 -2.94733 D4 0.54312 0.00323 0.00000 0.02253 0.02251 0.56563 D5 1.78090 -0.00128 0.00000 -0.01889 -0.01861 1.76229 D6 1.66908 0.00084 0.00000 0.00990 0.00996 1.67904 D7 -0.00324 -0.00176 0.00000 -0.03270 -0.03236 -0.03560 D8 -2.80646 0.00150 0.00000 0.00075 0.00064 -2.80583 D9 0.00298 -0.00018 0.00000 -0.00283 -0.00278 0.00021 D10 2.94049 -0.00213 0.00000 -0.02646 -0.02685 2.91364 D11 -2.93632 0.00185 0.00000 0.02167 0.02217 -2.91415 D12 0.00119 -0.00010 0.00000 -0.00196 -0.00191 -0.00072 D13 1.00886 -0.00058 0.00000 -0.00396 -0.00385 1.00501 D14 -0.99603 -0.00003 0.00000 -0.00950 -0.00915 -1.00519 D15 3.13929 -0.00147 0.00000 -0.01304 -0.01308 3.12621 D16 1.13440 -0.00092 0.00000 -0.01859 -0.01838 1.11601 D17 -1.11834 -0.00132 0.00000 -0.00275 -0.00295 -1.12129 D18 -3.12323 -0.00078 0.00000 -0.00829 -0.00826 -3.13149 D19 2.43702 -0.00038 0.00000 -0.00820 -0.00841 2.42861 D20 -1.76326 -0.00079 0.00000 -0.00462 -0.00427 -1.76754 D21 0.28361 -0.00070 0.00000 0.00166 0.00162 0.28523 D22 -0.51625 -0.00251 0.00000 -0.01550 -0.01543 -0.53168 D23 -2.69685 -0.00198 0.00000 -0.01054 -0.01034 -2.70718 D24 1.58695 -0.00204 0.00000 -0.01365 -0.01360 1.57334 D25 1.19930 0.00095 0.00000 0.01331 0.01340 1.21269 D26 -0.98130 0.00148 0.00000 0.01827 0.01849 -0.96281 D27 -2.98069 0.00142 0.00000 0.01516 0.01522 -2.96547 D28 1.64495 0.00006 0.00000 -0.00476 -0.00476 1.64019 D29 -0.53565 0.00059 0.00000 0.00019 0.00033 -0.53532 D30 -2.53504 0.00053 0.00000 -0.00292 -0.00293 -2.53797 D31 2.94627 0.00082 0.00000 0.02026 0.02036 2.96663 D32 0.76567 0.00135 0.00000 0.02521 0.02545 0.79112 D33 -1.23372 0.00129 0.00000 0.02210 0.02219 -1.21153 D34 1.15729 -0.00017 0.00000 -0.00347 -0.00382 1.15347 D35 -1.77453 0.00150 0.00000 0.01754 0.01731 -1.75722 D36 1.26857 -0.00304 0.00000 -0.03952 -0.03957 1.22900 D37 -1.66324 -0.00137 0.00000 -0.01850 -0.01845 -1.68169 D38 2.94180 0.00012 0.00000 0.01112 0.01078 2.95258 D39 0.00999 0.00179 0.00000 0.03214 0.03190 0.04189 D40 -0.54999 -0.00333 0.00000 -0.02138 -0.02142 -0.57141 D41 2.80138 -0.00166 0.00000 -0.00036 -0.00029 2.80109 D42 -1.00562 0.00061 0.00000 0.01098 0.01102 -0.99461 D43 0.99964 0.00007 0.00000 0.01608 0.01585 1.01548 D44 -3.13595 0.00172 0.00000 0.01954 0.01955 -3.11640 D45 -1.13069 0.00118 0.00000 0.02464 0.02438 -1.10631 D46 1.12135 0.00159 0.00000 0.00991 0.01013 1.13148 D47 3.12661 0.00105 0.00000 0.01502 0.01497 3.14158 D48 2.70613 0.00276 0.00000 0.01860 0.01862 2.72475 D49 -1.57751 0.00232 0.00000 0.01803 0.01803 -1.55948 D50 0.52535 0.00294 0.00000 0.02252 0.02249 0.54783 D51 0.97815 -0.00080 0.00000 -0.00824 -0.00831 0.96984 D52 2.97769 -0.00124 0.00000 -0.00882 -0.00890 2.96879 D53 -1.20264 -0.00063 0.00000 -0.00433 -0.00444 -1.20708 D54 0.53114 0.00061 0.00000 0.01382 0.01404 0.54518 D55 2.53069 0.00017 0.00000 0.01325 0.01345 2.54413 D56 -1.64964 0.00078 0.00000 0.01774 0.01790 -1.63173 D57 -0.76773 -0.00078 0.00000 -0.01619 -0.01628 -0.78401 D58 1.23181 -0.00122 0.00000 -0.01676 -0.01687 1.21494 D59 -2.94851 -0.00060 0.00000 -0.01227 -0.01241 -2.96093 D60 1.08772 0.00071 0.00000 0.03542 0.03539 1.12311 D61 -2.49626 -0.00245 0.00000 0.00290 0.00240 -2.49386 D62 -0.00200 0.00005 0.00000 -0.00426 -0.00419 -0.00619 D63 1.69870 -0.00312 0.00000 -0.00508 -0.00545 1.69325 D64 -1.89877 -0.00540 0.00000 -0.03583 -0.03559 -1.93436 D65 -1.68504 0.00333 0.00000 0.00637 0.00673 -1.67830 D66 0.01567 0.00015 0.00000 0.00555 0.00547 0.02114 D67 2.70138 -0.00212 0.00000 -0.02520 -0.02467 2.67672 D68 1.89237 0.00513 0.00000 0.02935 0.02911 1.92147 D69 -2.69012 0.00195 0.00000 0.02853 0.02785 -2.66227 D70 -0.00440 -0.00032 0.00000 -0.00222 -0.00229 -0.00669 D71 1.91296 0.00136 0.00000 0.01093 0.01074 1.92370 D72 -2.87594 0.00351 0.00000 0.04711 0.04798 -2.82796 D73 -0.06543 0.00043 0.00000 0.00775 0.00758 -0.05785 D74 -0.39284 -0.00036 0.00000 -0.00645 -0.00659 -0.39943 D75 0.53343 -0.00306 0.00000 -0.04950 -0.05036 0.48306 D76 -1.91067 -0.00070 0.00000 -0.00897 -0.00866 -1.91934 D77 0.07240 0.00008 0.00000 -0.00424 -0.00395 0.06845 D78 2.86711 -0.00402 0.00000 -0.05336 -0.05479 2.81232 D79 -0.00486 -0.00031 0.00000 -0.00499 -0.00499 -0.00984 D80 2.18346 -0.00116 0.00000 -0.01350 -0.01354 2.16992 D81 -2.08928 -0.00116 0.00000 -0.01091 -0.01090 -2.10018 D82 -2.19360 0.00138 0.00000 0.00829 0.00833 -2.18526 D83 -0.00528 0.00052 0.00000 -0.00021 -0.00023 -0.00550 D84 2.00516 0.00053 0.00000 0.00237 0.00242 2.00758 D85 2.07899 0.00090 0.00000 0.00435 0.00435 2.08334 D86 -2.01587 0.00005 0.00000 -0.00415 -0.00420 -2.02008 D87 -0.00544 0.00005 0.00000 -0.00157 -0.00156 -0.00700 D88 0.55592 0.00023 0.00000 0.01580 0.01582 0.57175 D89 -1.65321 0.00167 0.00000 0.02494 0.02508 -1.62813 D90 2.57711 0.00120 0.00000 0.02299 0.02312 2.60023 D91 0.10720 0.00001 0.00000 -0.00887 -0.00863 0.09857 D92 2.13290 0.00366 0.00000 0.02587 0.02617 2.15907 D93 -1.93176 -0.00436 0.00000 -0.04198 -0.04217 -1.97392 D94 -0.10976 -0.00021 0.00000 0.00753 0.00723 -0.10253 D95 -2.13549 -0.00378 0.00000 -0.02709 -0.02744 -2.16292 D96 1.92866 0.00421 0.00000 0.04056 0.04071 1.96937 Item Value Threshold Converged? Maximum Force 0.015632 0.000450 NO RMS Force 0.003669 0.000300 NO Maximum Displacement 0.203915 0.001800 NO RMS Displacement 0.037364 0.001200 NO Predicted change in Energy=-8.838856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.756564 1.043886 0.027070 2 6 0 -2.357535 0.396922 -1.121576 3 6 0 -2.377694 3.127694 -1.105092 4 6 0 -2.767131 2.461276 0.036320 5 1 0 -3.254130 0.499172 0.825477 6 1 0 -3.273184 2.988190 0.841240 7 6 0 -4.090397 1.078288 -2.421073 8 1 0 -3.675176 0.368259 -3.114068 9 6 0 -4.088900 2.456073 -2.412390 10 1 0 -3.682823 3.165228 -3.111962 11 1 0 -2.541667 4.201054 -1.189956 12 1 0 -2.510210 -0.676713 -1.221527 13 6 0 -1.318403 2.551748 -2.017868 14 1 0 -1.427453 2.951071 -3.037527 15 1 0 -0.338544 2.915006 -1.668122 16 6 0 -1.312178 0.999909 -2.033008 17 1 0 -1.424018 0.624396 -3.062031 18 1 0 -0.326667 0.638925 -1.697081 19 8 0 -5.198344 0.611048 -1.715559 20 8 0 -5.202106 2.914841 -1.707488 21 6 0 -5.866416 1.760325 -1.186109 22 1 0 -6.909761 1.759805 -1.529894 23 1 0 -5.789586 1.756099 -0.092100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377380 0.000000 3 C 2.401580 2.730896 0.000000 4 C 1.417459 2.402092 1.377895 0.000000 5 H 1.087078 2.146009 3.377035 2.170205 0.000000 6 H 2.170273 3.377237 2.146991 1.087025 2.489141 7 C 2.788136 2.270631 2.977452 3.114880 3.402177 8 H 3.341717 2.388938 3.651565 3.889758 3.964144 9 C 3.117749 2.983946 2.255732 2.782676 3.874285 10 H 3.900201 3.658079 2.394221 3.353464 4.774417 11 H 3.390433 3.809199 1.089123 2.140423 4.274751 12 H 2.140128 1.089034 3.808495 3.390452 2.475146 13 C 2.919542 2.554683 1.512274 2.515291 4.005586 14 H 3.846511 3.325597 2.160662 3.388684 4.926597 15 H 3.495939 3.273497 2.126117 3.001505 4.533755 16 C 2.516368 1.512307 2.554178 2.921404 3.491826 17 H 3.390310 2.165310 3.317471 3.844199 4.298571 18 H 3.006841 2.124663 3.278893 3.504498 3.866894 19 O 3.030906 2.910131 3.829131 3.521821 3.201460 20 O 3.534096 3.843799 2.895771 3.029141 4.005743 21 C 3.414127 3.765007 3.747991 3.404590 3.530017 22 H 4.492852 4.769375 4.753020 4.484024 4.527759 23 H 3.117799 3.832253 3.814241 3.106285 2.974954 6 7 8 9 10 6 H 0.000000 7 C 3.867590 0.000000 8 H 4.761313 1.075543 0.000000 9 C 3.396270 1.377813 2.241091 0.000000 10 H 3.978311 2.235791 2.796980 1.075733 0.000000 11 H 2.476270 3.696739 4.435918 2.633103 2.463591 12 H 4.274185 2.648761 2.455773 3.704696 4.439513 13 C 3.490867 3.165061 3.394651 2.800082 2.676543 14 H 4.295689 3.313397 3.424768 2.778331 2.266737 15 H 3.861912 4.244628 4.439571 3.850939 3.651231 16 C 4.007506 2.806286 2.674216 3.158249 3.387138 17 H 4.923664 2.779645 2.266280 3.298284 3.400077 18 H 4.543576 3.857832 3.646042 4.238879 4.432593 19 O 3.986762 1.394134 2.082022 2.262865 3.281856 20 O 3.197208 2.262306 3.285584 1.395199 2.084098 21 C 3.513211 2.268160 3.233637 2.268786 3.232760 22 H 4.511752 3.034382 3.861159 3.036584 3.858922 23 H 2.953211 2.961552 3.940701 2.960750 3.942545 11 12 13 14 15 11 H 0.000000 12 H 4.877970 0.000000 13 C 2.214051 3.532354 0.000000 14 H 2.493482 4.198933 1.100480 0.000000 15 H 2.595441 4.220904 1.101999 1.749941 0.000000 16 C 3.531247 2.214689 1.551925 2.197585 2.179151 17 H 4.188829 2.502030 2.194565 2.326806 2.892772 18 H 4.225182 2.593244 2.178379 2.890423 2.276296 19 O 4.496925 3.021334 4.348752 4.630651 5.378487 20 O 3.000020 4.514612 3.912969 4.002290 4.863722 21 C 4.124455 4.147834 4.690692 4.954797 5.667715 22 H 5.015526 5.038626 5.668207 5.809283 6.673416 23 H 4.210946 4.236566 4.932861 5.397380 5.791440 16 17 18 19 20 16 C 0.000000 17 H 1.101094 0.000000 18 H 1.101993 1.751422 0.000000 19 O 3.918453 4.007331 4.871792 0.000000 20 O 4.347927 4.621134 5.380503 2.303810 0.000000 21 C 4.694310 4.954222 5.675160 1.430900 1.430401 22 H 5.671287 5.807751 6.679929 2.069556 2.069234 23 H 4.938232 5.399948 5.802373 2.072759 2.072991 21 22 23 21 C 0.000000 22 H 1.098525 0.000000 23 H 1.096712 1.822651 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 0.698679 -0.721219 1.456928 2 6 0 1.065000 -1.367709 0.297173 3 6 0 1.046333 1.363060 0.315655 4 6 0 0.688906 0.696169 1.467218 5 1 0 0.223563 -1.266184 2.268727 6 1 0 0.205891 1.222832 2.286331 7 6 0 -0.703473 -0.685025 -0.952711 8 1 0 -0.308173 -1.394831 -1.657485 9 6 0 -0.701218 0.692755 -0.943347 10 1 0 -0.314713 1.402139 -1.653691 11 1 0 0.880439 2.436524 0.236002 12 1 0 0.909172 -2.441237 0.200990 13 6 0 2.079316 0.787224 -0.626859 14 1 0 1.941778 1.187133 -1.642837 15 1 0 3.068760 1.149942 -0.304621 16 6 0 2.084533 -0.764609 -0.642984 17 1 0 1.943653 -1.139529 -1.668653 18 1 0 3.078967 -1.126127 -0.335100 19 8 0 -1.791312 -1.152246 -0.216558 20 8 0 -1.793985 1.151543 -0.207171 21 6 0 -2.443798 -0.003014 0.332078 22 1 0 -3.496400 -0.002975 0.017776 23 1 0 -2.336229 -0.007854 1.423491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9395328 1.0394251 0.9633446 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9528181969 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_endots_tsb3ylpopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.000129 -0.013539 0.000219 Ang= -1.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487217740 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0092 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 0.002987608 0.005607703 0.005669872 2 6 -0.000443953 -0.001391470 -0.003132690 3 6 -0.000328747 0.001602914 -0.002763442 4 6 0.003256352 -0.005595234 0.005772281 5 1 -0.000642719 -0.000472904 -0.000567147 6 1 -0.000652407 0.000477945 -0.000553773 7 6 -0.003909242 -0.003990840 0.004031092 8 1 -0.001780814 0.002738557 -0.006445169 9 6 -0.003989449 0.003227004 0.003389439 10 1 -0.001604789 -0.002206520 -0.006036561 11 1 0.000899724 0.000092206 0.002157414 12 1 0.001004382 -0.000177632 0.002148544 13 6 0.004354180 0.002982694 0.000482012 14 1 -0.000204519 0.000194851 0.001412720 15 1 -0.001526994 -0.000732038 -0.000945986 16 6 0.004563118 -0.002478618 0.000005989 17 1 -0.000365611 -0.000776946 0.002011779 18 1 -0.001436522 0.000714623 -0.001216013 19 8 -0.001318329 0.004402683 -0.000246257 20 8 -0.001401537 -0.004256738 -0.000371908 21 6 0.006349474 0.000061591 -0.006838461 22 1 -0.000662389 -0.000006433 0.002659754 23 1 -0.003146819 -0.000017397 -0.000623489 ------------------------------------------------------------------- Cartesian Forces: Max 0.006838461 RMS 0.002900406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004275326 RMS 0.001243048 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 --- -0.02690 0.00020 0.00207 0.00310 0.00395 Eigenvalues --- 0.00723 0.01037 0.01179 0.01215 0.01231 Eigenvalues --- 0.01541 0.01694 0.01925 0.02054 0.02803 Eigenvalues --- 0.03001 0.03296 0.03467 0.03521 0.03847 Eigenvalues --- 0.04041 0.05179 0.05530 0.06000 0.06278 Eigenvalues --- 0.06501 0.06950 0.07548 0.07910 0.08376 Eigenvalues --- 0.09088 0.09696 0.09908 0.10965 0.11559 Eigenvalues --- 0.11674 0.12087 0.13494 0.15978 0.18236 Eigenvalues --- 0.22247 0.23481 0.24456 0.25953 0.26680 Eigenvalues --- 0.27494 0.28970 0.29826 0.30003 0.30294 Eigenvalues --- 0.31568 0.32694 0.33147 0.33639 0.34782 Eigenvalues --- 0.35114 0.35150 0.35983 0.36072 0.37600 Eigenvalues --- 0.42640 0.45413 0.47497 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.49236 -0.45659 0.24038 -0.21759 -0.19141 D63 R5 D72 D65 R10 1 0.18883 -0.16879 0.16691 -0.15718 -0.14951 RFO step: Lambda0=2.372137660D-07 Lambda=-4.54564869D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.984 Iteration 1 RMS(Cart)= 0.03401270 RMS(Int)= 0.00085210 Iteration 2 RMS(Cart)= 0.00069023 RMS(Int)= 0.00050628 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00050628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60287 0.00419 0.00000 0.00836 0.00826 2.61113 R2 2.67861 -0.00375 0.00000 -0.00814 -0.00814 2.67047 R3 2.05428 0.00011 0.00000 0.00075 0.00075 2.05503 R4 4.29087 0.00374 0.00000 0.07007 0.06915 4.36002 R5 4.51444 0.00351 0.00000 0.16502 0.16504 4.67948 R6 2.05798 -0.00016 0.00000 -0.00038 -0.00038 2.05760 R7 2.85785 0.00093 0.00000 0.00319 0.00247 2.86032 R8 2.60384 0.00428 0.00000 0.00819 0.00830 2.61214 R9 4.26272 0.00392 0.00000 0.07968 0.07949 4.34221 R10 4.52442 0.00418 0.00000 0.17433 0.17502 4.69945 R11 2.05814 -0.00021 0.00000 -0.00059 -0.00059 2.05756 R12 2.85778 0.00097 0.00000 0.00401 0.00422 2.86200 R13 2.05418 0.00012 0.00000 0.00083 0.00083 2.05501 R14 2.03248 0.00072 0.00000 0.00577 0.00597 2.03845 R15 2.60369 0.00075 0.00000 0.00259 0.00255 2.60624 R16 2.63453 -0.00189 0.00000 -0.01014 -0.01009 2.62444 R17 4.28265 0.00058 0.00000 0.04726 0.04784 4.33048 R18 2.03284 0.00059 0.00000 0.00584 0.00577 2.03861 R19 2.63654 -0.00180 0.00000 -0.00908 -0.00905 2.62750 R20 2.07961 -0.00122 0.00000 -0.00388 -0.00388 2.07572 R21 2.08248 -0.00190 0.00000 -0.00594 -0.00594 2.07653 R22 2.93271 0.00149 0.00000 0.01126 0.01143 2.94414 R23 2.08077 -0.00118 0.00000 -0.00418 -0.00414 2.07662 R24 2.08246 -0.00189 0.00000 -0.00598 -0.00598 2.07649 R25 2.70401 -0.00362 0.00000 -0.01093 -0.01104 2.69297 R26 2.70307 -0.00364 0.00000 -0.01150 -0.01159 2.69148 R27 2.07591 -0.00020 0.00000 0.00242 0.00242 2.07833 R28 2.07249 -0.00084 0.00000 0.00052 0.00052 2.07301 A1 2.06836 -0.00011 0.00000 0.00067 0.00049 2.06885 A2 2.10566 -0.00061 0.00000 -0.00882 -0.00876 2.09690 A3 2.08616 0.00054 0.00000 0.00423 0.00413 2.09029 A4 1.68628 0.00119 0.00000 0.01828 0.01864 1.70493 A5 2.14289 0.00114 0.00000 0.00851 0.00827 2.15116 A6 2.09323 -0.00056 0.00000 -0.01196 -0.01244 2.08079 A7 2.11246 -0.00007 0.00000 -0.00521 -0.00504 2.10743 A8 1.70754 -0.00011 0.00000 0.01625 0.01632 1.72386 A9 1.63380 0.00032 0.00000 -0.00006 -0.00058 1.63322 A10 1.40433 0.00081 0.00000 0.04053 0.04072 1.44505 A11 1.45391 -0.00050 0.00000 -0.01201 -0.01225 1.44166 A12 2.02047 0.00012 0.00000 0.00481 0.00452 2.02500 A13 1.69277 0.00114 0.00000 0.01689 0.01720 1.70997 A14 2.15061 0.00101 0.00000 0.00556 0.00508 2.15570 A15 2.09283 -0.00060 0.00000 -0.01135 -0.01172 2.08111 A16 2.11036 -0.00003 0.00000 -0.00684 -0.00703 2.10334 A17 1.70526 -0.00008 0.00000 0.01661 0.01676 1.72202 A18 1.63903 0.00038 0.00000 -0.00030 -0.00062 1.63840 A19 1.40724 0.00107 0.00000 0.04263 0.04260 1.44983 A20 1.45240 -0.00060 0.00000 -0.01183 -0.01137 1.44102 A21 2.01946 0.00010 0.00000 0.00594 0.00587 2.02533 A22 2.06703 -0.00011 0.00000 0.00092 0.00096 2.06799 A23 2.08634 0.00051 0.00000 0.00404 0.00391 2.09025 A24 2.10660 -0.00058 0.00000 -0.00874 -0.00885 2.09774 A25 1.87092 -0.00039 0.00000 -0.00550 -0.00498 1.86594 A26 1.78883 0.00240 0.00000 0.02319 0.02259 1.81142 A27 2.29667 -0.00160 0.00000 -0.05288 -0.05426 2.24241 A28 1.99503 0.00174 0.00000 0.02319 0.02170 2.01673 A29 1.91008 -0.00078 0.00000 -0.00042 -0.00057 1.90951 A30 0.96625 -0.00061 0.00000 -0.02956 -0.02935 0.93690 A31 1.86928 0.00104 0.00000 -0.01848 -0.02059 1.84870 A32 1.87781 -0.00041 0.00000 -0.00528 -0.00560 1.87221 A33 1.78705 0.00254 0.00000 0.02048 0.02046 1.80751 A34 2.28568 -0.00198 0.00000 -0.05022 -0.05094 2.23474 A35 1.90830 -0.00084 0.00000 -0.00112 -0.00121 1.90708 A36 1.99653 0.00197 0.00000 0.02015 0.01827 2.01480 A37 1.93012 -0.00048 0.00000 -0.00542 -0.00543 1.92469 A38 1.88150 0.00058 0.00000 0.00408 0.00422 1.88572 A39 1.97091 -0.00057 0.00000 -0.00196 -0.00217 1.96874 A40 1.83647 -0.00016 0.00000 0.00124 0.00121 1.83768 A41 1.93286 0.00051 0.00000 0.00328 0.00337 1.93623 A42 1.90620 0.00016 0.00000 -0.00090 -0.00087 1.90532 A43 1.97148 -0.00036 0.00000 -0.00213 -0.00202 1.96945 A44 1.93590 -0.00019 0.00000 -0.00797 -0.00804 1.92786 A45 1.87952 0.00041 0.00000 0.00529 0.00510 1.88462 A46 1.92808 0.00015 0.00000 0.00528 0.00504 1.93311 A47 1.90516 0.00010 0.00000 -0.00063 -0.00046 1.90470 A48 1.83797 -0.00007 0.00000 0.00046 0.00069 1.83866 A49 1.73240 0.00125 0.00000 0.03830 0.03800 1.77040 A50 1.86409 0.00039 0.00000 -0.00119 -0.00111 1.86298 A51 1.86430 0.00039 0.00000 -0.00103 -0.00099 1.86332 A52 1.87190 0.00084 0.00000 0.00651 0.00628 1.87818 A53 1.90420 0.00048 0.00000 0.00895 0.00874 1.91294 A54 1.91060 0.00061 0.00000 0.00544 0.00558 1.91618 A55 1.90435 0.00052 0.00000 0.00911 0.00891 1.91326 A56 1.91153 0.00059 0.00000 0.00599 0.00613 1.91766 A57 1.95920 -0.00288 0.00000 -0.03417 -0.03416 1.92504 D1 -1.14944 0.00025 0.00000 0.00458 0.00498 -1.14446 D2 -1.23269 0.00125 0.00000 0.02950 0.02990 -1.20279 D3 -2.94733 -0.00021 0.00000 -0.02289 -0.02243 -2.96976 D4 0.56563 0.00136 0.00000 0.01487 0.01483 0.58046 D5 1.76229 -0.00056 0.00000 -0.01410 -0.01387 1.74842 D6 1.67904 0.00044 0.00000 0.01082 0.01105 1.69009 D7 -0.03560 -0.00101 0.00000 -0.04157 -0.04127 -0.07688 D8 -2.80583 0.00055 0.00000 -0.00381 -0.00401 -2.80984 D9 0.00021 -0.00007 0.00000 -0.00217 -0.00202 -0.00181 D10 2.91364 -0.00100 0.00000 -0.02158 -0.02174 2.89190 D11 -2.91415 0.00088 0.00000 0.01805 0.01849 -2.89566 D12 -0.00072 -0.00005 0.00000 -0.00136 -0.00124 -0.00195 D13 1.00501 -0.00021 0.00000 -0.00352 -0.00371 1.00130 D14 -1.00519 -0.00027 0.00000 -0.01125 -0.01124 -1.01642 D15 3.12621 -0.00054 0.00000 -0.00804 -0.00816 3.11805 D16 1.11601 -0.00060 0.00000 -0.01577 -0.01568 1.10033 D17 -1.12129 -0.00038 0.00000 -0.00088 -0.00130 -1.12259 D18 -3.13149 -0.00043 0.00000 -0.00861 -0.00882 -3.14031 D19 2.42861 -0.00025 0.00000 -0.00588 -0.00581 2.42280 D20 -1.76754 -0.00021 0.00000 0.00735 0.00792 -1.75962 D21 0.28523 -0.00013 0.00000 0.00643 0.00661 0.29184 D22 -0.53168 -0.00109 0.00000 -0.00865 -0.00863 -0.54031 D23 -2.70718 -0.00087 0.00000 -0.00781 -0.00754 -2.71473 D24 1.57334 -0.00091 0.00000 -0.00716 -0.00700 1.56635 D25 1.21269 0.00050 0.00000 0.01200 0.01210 1.22479 D26 -0.96281 0.00072 0.00000 0.01283 0.01319 -0.94962 D27 -2.96547 0.00068 0.00000 0.01348 0.01373 -2.95173 D28 1.64019 -0.00008 0.00000 -0.00765 -0.00791 1.63228 D29 -0.53532 0.00015 0.00000 -0.00682 -0.00682 -0.54214 D30 -2.53797 0.00010 0.00000 -0.00616 -0.00628 -2.54425 D31 2.96663 0.00055 0.00000 0.03092 0.03085 2.99748 D32 0.79112 0.00077 0.00000 0.03175 0.03194 0.82306 D33 -1.21153 0.00073 0.00000 0.03241 0.03249 -1.17905 D34 1.15347 -0.00022 0.00000 -0.00590 -0.00631 1.14716 D35 -1.75722 0.00057 0.00000 0.01200 0.01176 -1.74546 D36 1.22900 -0.00148 0.00000 -0.03271 -0.03262 1.19638 D37 -1.68169 -0.00068 0.00000 -0.01481 -0.01454 -1.69623 D38 2.95258 0.00023 0.00000 0.02126 0.02088 2.97346 D39 0.04189 0.00103 0.00000 0.03915 0.03896 0.08085 D40 -0.57141 -0.00137 0.00000 -0.01462 -0.01468 -0.58609 D41 2.80109 -0.00058 0.00000 0.00328 0.00339 2.80448 D42 -0.99461 0.00032 0.00000 0.01036 0.01041 -0.98420 D43 1.01548 0.00036 0.00000 0.01632 0.01613 1.03161 D44 -3.11640 0.00069 0.00000 0.01437 0.01425 -3.10215 D45 -1.10631 0.00074 0.00000 0.02033 0.01997 -1.08634 D46 1.13148 0.00053 0.00000 0.00598 0.00588 1.13736 D47 3.14158 0.00058 0.00000 0.01194 0.01160 -3.13001 D48 2.72475 0.00118 0.00000 0.01611 0.01609 2.74084 D49 -1.55948 0.00106 0.00000 0.01703 0.01703 -1.54246 D50 0.54783 0.00130 0.00000 0.01746 0.01746 0.56529 D51 0.96984 -0.00039 0.00000 -0.00238 -0.00248 0.96736 D52 2.96879 -0.00051 0.00000 -0.00147 -0.00154 2.96725 D53 -1.20708 -0.00027 0.00000 -0.00104 -0.00111 -1.20818 D54 0.54518 0.00037 0.00000 0.01897 0.01910 0.56428 D55 2.54413 0.00025 0.00000 0.01988 0.02004 2.56417 D56 -1.63173 0.00049 0.00000 0.02031 0.02047 -1.61127 D57 -0.78401 -0.00051 0.00000 -0.02180 -0.02195 -0.80596 D58 1.21494 -0.00063 0.00000 -0.02089 -0.02101 1.19393 D59 -2.96093 -0.00039 0.00000 -0.02046 -0.02058 -2.98151 D60 1.12311 0.00073 0.00000 0.08886 0.08647 1.20958 D61 -2.49386 -0.00104 0.00000 0.00956 0.00792 -2.48594 D62 -0.00619 -0.00004 0.00000 -0.00365 -0.00340 -0.00959 D63 1.69325 -0.00093 0.00000 0.04369 0.04255 1.73580 D64 -1.93436 -0.00239 0.00000 -0.02426 -0.02377 -1.95813 D65 -1.67830 0.00101 0.00000 -0.05047 -0.04906 -1.72737 D66 0.02114 0.00013 0.00000 -0.00313 -0.00312 0.01802 D67 2.67672 -0.00133 0.00000 -0.07108 -0.06944 2.60728 D68 1.92147 0.00219 0.00000 0.02026 0.02002 1.94149 D69 -2.66227 0.00130 0.00000 0.06761 0.06597 -2.59630 D70 -0.00669 -0.00015 0.00000 -0.00034 -0.00035 -0.00704 D71 1.92370 0.00064 0.00000 0.01943 0.01951 1.94321 D72 -2.82796 0.00201 0.00000 0.09290 0.09471 -2.73325 D73 -0.05785 0.00022 0.00000 0.01466 0.01439 -0.04346 D74 -0.39943 -0.00025 0.00000 -0.01261 -0.01313 -0.41256 D75 0.48306 -0.00164 0.00000 -0.08025 -0.08105 0.40201 D76 -1.91934 -0.00040 0.00000 -0.01757 -0.01693 -1.93626 D77 0.06845 0.00002 0.00000 -0.01413 -0.01384 0.05461 D78 2.81232 -0.00223 0.00000 -0.09032 -0.09140 2.72092 D79 -0.00984 -0.00014 0.00000 -0.00625 -0.00633 -0.01617 D80 2.16992 -0.00055 0.00000 -0.01428 -0.01455 2.15537 D81 -2.10018 -0.00049 0.00000 -0.01113 -0.01114 -2.11133 D82 -2.18526 0.00053 0.00000 -0.00016 -0.00013 -2.18540 D83 -0.00550 0.00012 0.00000 -0.00818 -0.00835 -0.01385 D84 2.00758 0.00018 0.00000 -0.00503 -0.00495 2.00263 D85 2.08334 0.00034 0.00000 -0.00299 -0.00300 2.08035 D86 -2.02008 -0.00007 0.00000 -0.01101 -0.01122 -2.03130 D87 -0.00700 -0.00002 0.00000 -0.00786 -0.00781 -0.01481 D88 0.57175 0.00035 0.00000 0.02692 0.02761 0.59936 D89 -1.62813 0.00085 0.00000 0.03167 0.03244 -1.59569 D90 2.60023 0.00069 0.00000 0.02949 0.03004 2.63026 D91 0.09857 -0.00012 0.00000 -0.02260 -0.02225 0.07632 D92 2.15907 0.00122 0.00000 -0.00335 -0.00323 2.15583 D93 -1.97392 -0.00165 0.00000 -0.03646 -0.03639 -2.01031 D94 -0.10253 0.00003 0.00000 0.02239 0.02203 -0.08050 D95 -2.16292 -0.00130 0.00000 0.00325 0.00312 -2.15981 D96 1.96937 0.00156 0.00000 0.03590 0.03583 2.00520 Item Value Threshold Converged? Maximum Force 0.004275 0.000450 NO RMS Force 0.001243 0.000300 NO Maximum Displacement 0.181539 0.001800 NO RMS Displacement 0.033942 0.001200 NO Predicted change in Energy=-2.639523D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.704056 1.046507 0.057492 2 6 0 -2.336485 0.397325 -1.105558 3 6 0 -2.356497 3.129724 -1.087271 4 6 0 -2.715654 2.459577 0.067122 5 1 0 -3.193599 0.497138 0.858203 6 1 0 -3.215632 2.989831 0.874235 7 6 0 -4.113411 1.074965 -2.411937 8 1 0 -3.718584 0.405809 -3.160228 9 6 0 -4.111788 2.454119 -2.407265 10 1 0 -3.726546 3.121001 -3.162666 11 1 0 -2.510782 4.205872 -1.147374 12 1 0 -2.476860 -0.679841 -1.180161 13 6 0 -1.304886 2.555982 -2.013913 14 1 0 -1.428676 2.961082 -3.027378 15 1 0 -0.322242 2.914025 -1.676726 16 6 0 -1.302554 0.998134 -2.033483 17 1 0 -1.439495 0.621254 -3.056611 18 1 0 -0.313820 0.635524 -1.719882 19 8 0 -5.226582 0.612471 -1.722229 20 8 0 -5.230973 2.911930 -1.720913 21 6 0 -5.907588 1.761109 -1.224581 22 1 0 -6.946523 1.759255 -1.585384 23 1 0 -5.885653 1.759706 -0.127813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381749 0.000000 3 C 2.402305 2.732533 0.000000 4 C 1.413150 2.402463 1.382286 0.000000 5 H 1.087473 2.144986 3.378775 2.169195 0.000000 6 H 2.169167 3.378397 2.145970 1.087465 2.492842 7 C 2.843443 2.307226 3.010569 3.164903 3.445831 8 H 3.434164 2.476276 3.684039 3.954695 4.053608 9 C 3.168296 3.012730 2.297797 2.841093 3.916136 10 H 3.964647 3.685427 2.486840 3.448320 4.830743 11 H 3.386834 3.812762 1.088811 2.136942 4.271216 12 H 2.136277 1.088833 3.812598 3.386544 2.460472 13 C 2.920087 2.559122 1.514507 2.516002 4.006885 14 H 3.848196 3.330219 2.157152 3.388768 4.927851 15 H 3.488291 3.273711 2.128891 2.995989 4.529006 16 C 2.517682 1.513615 2.559256 2.923218 3.491260 17 H 3.387860 2.159015 3.318376 3.842619 4.291626 18 H 3.006858 2.127277 3.285386 3.505618 3.867661 19 O 3.117520 2.962978 3.870029 3.594209 3.287089 20 O 3.609409 3.883293 2.951533 3.119058 4.078474 21 C 3.523774 3.824507 3.808177 3.513516 3.647101 22 H 4.604951 4.830894 4.816081 4.595811 4.652794 23 H 3.265815 3.925387 3.905439 3.252186 3.132644 6 7 8 9 10 6 H 0.000000 7 C 3.907895 0.000000 8 H 4.817366 1.078701 0.000000 9 C 3.443591 1.379163 2.217461 0.000000 10 H 4.071216 2.213487 2.715205 1.078784 0.000000 11 H 2.462209 3.737662 4.466637 2.686854 2.591607 12 H 4.269990 2.697205 2.577049 3.741721 4.465248 13 C 3.490068 3.199945 3.429755 2.836159 2.739218 14 H 4.291459 3.338265 3.433766 2.800115 2.307398 15 H 3.858090 4.277341 4.475161 3.886626 3.720234 16 C 4.010180 2.837261 2.730861 3.186126 3.414287 17 H 4.921013 2.787703 2.291594 3.304875 3.389777 18 H 4.548925 3.887023 3.704023 4.266655 4.461605 19 O 4.054305 1.388794 2.093946 2.259139 3.258480 20 O 3.286709 2.258517 3.261838 1.390412 2.094197 21 C 3.627866 2.258247 3.221072 2.259182 3.219072 22 H 4.635039 3.029516 3.838169 3.032169 3.835417 23 H 3.105852 2.971015 3.965446 2.970641 3.965501 11 12 13 14 15 11 H 0.000000 12 H 4.885941 0.000000 13 C 2.219733 3.541075 0.000000 14 H 2.500973 4.215118 1.098426 0.000000 15 H 2.595918 4.219576 1.098853 1.746617 0.000000 16 C 3.540422 2.218728 1.557972 2.203837 2.181496 17 H 4.200278 2.507995 2.201934 2.340036 2.899851 18 H 4.231051 2.588480 2.181015 2.891482 2.278925 19 O 4.540767 3.086241 4.386573 4.652256 5.417728 20 O 3.066377 4.558330 3.953063 4.020787 4.908931 21 C 4.185823 4.210713 4.737060 4.975004 5.720992 22 H 5.084642 5.107963 5.713710 5.828410 6.724800 23 H 4.291036 4.321885 5.017455 5.451185 5.889238 16 17 18 19 20 16 C 0.000000 17 H 1.098901 0.000000 18 H 1.098830 1.747625 0.000000 19 O 3.955201 4.015307 4.912818 0.000000 20 O 4.380958 4.626726 5.418526 2.299464 0.000000 21 C 4.737382 4.961801 5.727348 1.425059 1.424269 22 H 5.712660 5.812652 6.728567 2.071723 2.071265 23 H 5.021590 5.444470 5.902863 2.071879 2.072243 21 22 23 21 C 0.000000 22 H 1.099803 0.000000 23 H 1.096987 1.802764 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 0.782225 -0.718081 1.467477 2 6 0 1.091590 -1.367817 0.287915 3 6 0 1.075416 1.364604 0.306644 4 6 0 0.772623 0.695001 1.477397 5 1 0 0.331977 -1.266814 2.291350 6 1 0 0.313419 1.225903 2.307971 7 6 0 -0.746576 -0.688445 -0.929825 8 1 0 -0.389658 -1.358127 -1.696462 9 6 0 -0.743253 0.690707 -0.925499 10 1 0 -0.394831 1.357071 -1.699020 11 1 0 0.919517 2.440909 0.253981 12 1 0 0.946573 -2.444842 0.220494 13 6 0 2.079677 0.789604 -0.670376 14 1 0 1.906737 1.194699 -1.676621 15 1 0 3.078065 1.146636 -0.381881 16 6 0 2.079382 -0.768248 -0.689742 17 1 0 1.891999 -1.145120 -1.704846 18 1 0 3.081926 -1.131878 -0.424967 19 8 0 -1.825055 -1.149647 -0.186237 20 8 0 -1.826921 1.149816 -0.185142 21 6 0 -2.479594 -0.000209 0.344012 22 1 0 -3.534983 -0.000994 0.034624 23 1 0 -2.403868 -0.001486 1.438382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9276184 1.0101660 0.9416288 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.9998439039 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_endots_tsb3ylpopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.000578 -0.010407 0.000232 Ang= 1.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489984079 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 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 0.000705322 0.000509759 0.000452344 2 6 0.000099465 -0.000442358 0.000615310 3 6 0.000454812 0.000152086 0.000651605 4 6 0.000743441 -0.000303244 0.000456191 5 1 -0.000086010 -0.000006913 -0.000068017 6 1 -0.000095114 0.000011705 -0.000064271 7 6 -0.000113183 -0.000903133 0.000664514 8 1 -0.001099274 0.000519659 -0.001865127 9 6 -0.000800642 0.000461191 0.000325544 10 1 -0.000630985 -0.000154590 -0.001589298 11 1 0.000372021 0.000068659 0.000462836 12 1 0.000423923 -0.000101356 0.000466512 13 6 0.000324258 0.000227913 0.000133041 14 1 0.000008574 -0.000007517 0.000063748 15 1 -0.000097730 -0.000076224 0.000046278 16 6 0.000772805 0.000281295 -0.000255934 17 1 -0.000016243 -0.000392789 0.000439646 18 1 0.000009538 0.000085588 -0.000222254 19 8 -0.000354222 0.000589098 0.000128668 20 8 -0.000281942 -0.000514525 0.000105988 21 6 0.000045855 -0.000006318 -0.000887689 22 1 -0.000067741 0.000004364 0.000067567 23 1 -0.000316929 -0.000002350 -0.000127202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001865127 RMS 0.000497560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001273606 RMS 0.000260825 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.02698 0.00020 0.00214 0.00310 0.00395 Eigenvalues --- 0.00747 0.01042 0.01175 0.01211 0.01247 Eigenvalues --- 0.01542 0.01697 0.01912 0.02051 0.02802 Eigenvalues --- 0.03000 0.03268 0.03455 0.03506 0.03836 Eigenvalues --- 0.04000 0.05175 0.05517 0.05984 0.06260 Eigenvalues --- 0.06426 0.06902 0.07490 0.07906 0.08365 Eigenvalues --- 0.09080 0.09682 0.09901 0.10961 0.11550 Eigenvalues --- 0.11661 0.12065 0.13475 0.15966 0.18167 Eigenvalues --- 0.22231 0.23476 0.24445 0.25946 0.26659 Eigenvalues --- 0.27482 0.28934 0.29823 0.29998 0.30291 Eigenvalues --- 0.31566 0.32694 0.33096 0.33626 0.34730 Eigenvalues --- 0.35113 0.35150 0.35982 0.36071 0.37585 Eigenvalues --- 0.42629 0.45405 0.47485 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.50070 -0.46533 0.22786 -0.20558 -0.18797 R5 D63 D72 R10 D65 1 -0.18108 0.17989 0.16417 -0.16112 -0.14808 RFO step: Lambda0=1.603834631D-05 Lambda=-5.06378351D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02084749 RMS(Int)= 0.00042356 Iteration 2 RMS(Cart)= 0.00045538 RMS(Int)= 0.00018591 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00018591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61113 0.00025 0.00000 0.00273 0.00267 2.61380 R2 2.67047 -0.00032 0.00000 -0.00288 -0.00290 2.66756 R3 2.05503 -0.00001 0.00000 -0.00004 -0.00004 2.05499 R4 4.36002 0.00109 0.00000 -0.00145 -0.00187 4.35815 R5 4.67948 0.00112 0.00000 0.07737 0.07742 4.75691 R6 2.05760 0.00001 0.00000 0.00008 0.00008 2.05768 R7 2.86032 0.00032 0.00000 0.00171 0.00141 2.86172 R8 2.61214 0.00014 0.00000 0.00174 0.00177 2.61391 R9 4.34221 0.00127 0.00000 0.02465 0.02475 4.36696 R10 4.69945 0.00121 0.00000 0.06434 0.06445 4.76390 R11 2.05756 -0.00001 0.00000 0.00011 0.00011 2.05767 R12 2.86200 0.00011 0.00000 0.00089 0.00101 2.86301 R13 2.05501 0.00000 0.00000 -0.00001 -0.00001 2.05501 R14 2.03845 0.00021 0.00000 0.00333 0.00348 2.04193 R15 2.60624 0.00045 0.00000 0.00475 0.00470 2.61094 R16 2.62444 0.00015 0.00000 0.00146 0.00152 2.62596 R17 4.33048 0.00031 0.00000 0.05275 0.05298 4.38347 R18 2.03861 0.00030 0.00000 0.00287 0.00283 2.04144 R19 2.62750 0.00012 0.00000 -0.00190 -0.00193 2.62557 R20 2.07572 -0.00006 0.00000 -0.00019 -0.00019 2.07553 R21 2.07653 -0.00010 0.00000 -0.00005 -0.00005 2.07648 R22 2.94414 0.00005 0.00000 0.00077 0.00088 2.94503 R23 2.07662 -0.00012 0.00000 -0.00104 -0.00106 2.07556 R24 2.07649 -0.00008 0.00000 -0.00008 -0.00008 2.07640 R25 2.69297 -0.00034 0.00000 -0.00248 -0.00249 2.69048 R26 2.69148 -0.00033 0.00000 -0.00079 -0.00085 2.69063 R27 2.07833 0.00004 0.00000 0.00174 0.00174 2.08007 R28 2.07301 -0.00013 0.00000 -0.00012 -0.00012 2.07289 A1 2.06885 0.00005 0.00000 -0.00048 -0.00054 2.06831 A2 2.09690 -0.00006 0.00000 -0.00013 -0.00009 2.09681 A3 2.09029 0.00000 0.00000 0.00056 0.00057 2.09085 A4 1.70493 0.00028 0.00000 0.00635 0.00650 1.71143 A5 2.15116 0.00024 0.00000 0.00152 0.00136 2.15252 A6 2.08079 -0.00003 0.00000 -0.00294 -0.00306 2.07773 A7 2.10743 -0.00012 0.00000 -0.00315 -0.00308 2.10435 A8 1.72386 0.00002 0.00000 0.00913 0.00910 1.73296 A9 1.63322 0.00000 0.00000 0.00319 0.00302 1.63624 A10 1.44505 0.00018 0.00000 0.01721 0.01736 1.46241 A11 1.44166 -0.00011 0.00000 -0.00028 -0.00034 1.44131 A12 2.02500 0.00002 0.00000 -0.00130 -0.00141 2.02359 A13 1.70997 0.00026 0.00000 0.00038 0.00045 1.71042 A14 2.15570 0.00022 0.00000 -0.00476 -0.00474 2.15095 A15 2.08111 -0.00008 0.00000 -0.00301 -0.00308 2.07804 A16 2.10334 -0.00006 0.00000 -0.00009 -0.00012 2.10321 A17 1.72202 0.00005 0.00000 0.01071 0.01072 1.73273 A18 1.63840 -0.00001 0.00000 -0.00159 -0.00168 1.63672 A19 1.44983 0.00019 0.00000 0.01467 0.01471 1.46454 A20 1.44102 -0.00010 0.00000 -0.00051 -0.00053 1.44049 A21 2.02533 0.00002 0.00000 -0.00067 -0.00060 2.02473 A22 2.06799 0.00003 0.00000 0.00093 0.00097 2.06896 A23 2.09025 0.00000 0.00000 0.00036 0.00034 2.09059 A24 2.09774 -0.00005 0.00000 -0.00091 -0.00093 2.09681 A25 1.86594 -0.00013 0.00000 0.00306 0.00328 1.86921 A26 1.81142 0.00066 0.00000 0.00410 0.00397 1.81539 A27 2.24241 -0.00023 0.00000 -0.02197 -0.02284 2.21957 A28 2.01673 0.00023 0.00000 -0.00091 -0.00136 2.01537 A29 1.90951 -0.00023 0.00000 -0.00263 -0.00288 1.90663 A30 0.93690 -0.00017 0.00000 -0.01625 -0.01616 0.92074 A31 1.84870 0.00010 0.00000 -0.02581 -0.02659 1.82210 A32 1.87221 -0.00014 0.00000 -0.00572 -0.00593 1.86627 A33 1.80751 0.00070 0.00000 0.00468 0.00479 1.81229 A34 2.23474 -0.00018 0.00000 -0.01379 -0.01382 2.22091 A35 1.90708 -0.00022 0.00000 0.00066 0.00061 1.90770 A36 2.01480 0.00017 0.00000 0.00181 0.00169 2.01649 A37 1.92469 -0.00005 0.00000 -0.00055 -0.00056 1.92413 A38 1.88572 0.00003 0.00000 0.00008 0.00017 1.88590 A39 1.96874 0.00002 0.00000 -0.00014 -0.00028 1.96846 A40 1.83768 0.00002 0.00000 0.00044 0.00042 1.83811 A41 1.93623 0.00005 0.00000 0.00098 0.00104 1.93727 A42 1.90532 -0.00006 0.00000 -0.00080 -0.00078 1.90455 A43 1.96945 -0.00008 0.00000 -0.00034 -0.00028 1.96918 A44 1.92786 -0.00013 0.00000 -0.00404 -0.00420 1.92365 A45 1.88462 0.00010 0.00000 0.00094 0.00087 1.88549 A46 1.93311 0.00018 0.00000 0.00358 0.00361 1.93673 A47 1.90470 -0.00005 0.00000 0.00021 0.00027 1.90497 A48 1.83866 -0.00002 0.00000 -0.00036 -0.00028 1.83838 A49 1.77040 0.00034 0.00000 0.00982 0.00963 1.78002 A50 1.86298 0.00024 0.00000 0.00310 0.00271 1.86569 A51 1.86332 0.00025 0.00000 0.00249 0.00188 1.86519 A52 1.87818 -0.00002 0.00000 0.00143 0.00101 1.87918 A53 1.91294 0.00007 0.00000 0.00190 0.00199 1.91493 A54 1.91618 0.00004 0.00000 -0.00071 -0.00059 1.91559 A55 1.91326 0.00007 0.00000 0.00176 0.00185 1.91510 A56 1.91766 0.00004 0.00000 -0.00235 -0.00223 1.91543 A57 1.92504 -0.00020 0.00000 -0.00194 -0.00194 1.92310 D1 -1.14446 0.00001 0.00000 -0.00006 0.00005 -1.14441 D2 -1.20279 0.00022 0.00000 0.00873 0.00888 -1.19391 D3 -2.96976 -0.00018 0.00000 -0.01389 -0.01380 -2.98356 D4 0.58046 0.00016 0.00000 0.00697 0.00695 0.58741 D5 1.74842 -0.00007 0.00000 -0.00021 -0.00016 1.74826 D6 1.69009 0.00014 0.00000 0.00858 0.00867 1.69876 D7 -0.07688 -0.00026 0.00000 -0.01405 -0.01401 -0.09089 D8 -2.80984 0.00008 0.00000 0.00681 0.00674 -2.80310 D9 -0.00181 0.00000 0.00000 -0.00110 -0.00108 -0.00289 D10 2.89190 -0.00010 0.00000 0.00049 0.00047 2.89236 D11 -2.89566 0.00009 0.00000 -0.00085 -0.00077 -2.89644 D12 -0.00195 -0.00001 0.00000 0.00074 0.00077 -0.00118 D13 1.00130 -0.00016 0.00000 -0.00665 -0.00682 0.99448 D14 -1.01642 -0.00014 0.00000 -0.00683 -0.00677 -1.02319 D15 3.11805 -0.00010 0.00000 -0.00575 -0.00591 3.11214 D16 1.10033 -0.00009 0.00000 -0.00593 -0.00585 1.09448 D17 -1.12259 -0.00008 0.00000 -0.00507 -0.00533 -1.12791 D18 -3.14031 -0.00007 0.00000 -0.00525 -0.00527 3.13760 D19 2.42280 -0.00014 0.00000 0.00277 0.00289 2.42570 D20 -1.75962 0.00001 0.00000 0.01135 0.01154 -1.74808 D21 0.29184 0.00002 0.00000 0.00642 0.00655 0.29839 D22 -0.54031 -0.00012 0.00000 -0.01190 -0.01188 -0.55219 D23 -2.71473 -0.00020 0.00000 -0.01325 -0.01320 -2.72792 D24 1.56635 -0.00016 0.00000 -0.01121 -0.01113 1.55522 D25 1.22479 0.00019 0.00000 -0.00302 -0.00294 1.22186 D26 -0.94962 0.00011 0.00000 -0.00436 -0.00425 -0.95387 D27 -2.95173 0.00015 0.00000 -0.00233 -0.00218 -2.95391 D28 1.63228 0.00007 0.00000 -0.01106 -0.01126 1.62102 D29 -0.54214 -0.00001 0.00000 -0.01240 -0.01257 -0.55471 D30 -2.54425 0.00003 0.00000 -0.01037 -0.01050 -2.55475 D31 2.99748 0.00022 0.00000 0.00867 0.00861 3.00609 D32 0.82306 0.00014 0.00000 0.00732 0.00729 0.83036 D33 -1.17905 0.00018 0.00000 0.00936 0.00937 -1.16968 D34 1.14716 -0.00005 0.00000 -0.00137 -0.00144 1.14571 D35 -1.74546 0.00004 0.00000 -0.00315 -0.00318 -1.74864 D36 1.19638 -0.00021 0.00000 -0.00403 -0.00407 1.19231 D37 -1.69623 -0.00011 0.00000 -0.00581 -0.00580 -1.70204 D38 2.97346 0.00015 0.00000 0.01065 0.01060 2.98406 D39 0.08085 0.00024 0.00000 0.00887 0.00887 0.08971 D40 -0.58609 -0.00019 0.00000 0.00030 0.00030 -0.58579 D41 2.80448 -0.00009 0.00000 -0.00148 -0.00144 2.80305 D42 -0.98420 0.00008 0.00000 -0.00415 -0.00420 -0.98840 D43 1.03161 0.00010 0.00000 -0.00364 -0.00379 1.02782 D44 -3.10215 0.00008 0.00000 -0.00386 -0.00389 -3.10605 D45 -1.08634 0.00010 0.00000 -0.00335 -0.00349 -1.08983 D46 1.13736 0.00005 0.00000 -0.00450 -0.00459 1.13277 D47 -3.13001 0.00007 0.00000 -0.00399 -0.00419 -3.13420 D48 2.74084 0.00019 0.00000 -0.00522 -0.00524 2.73559 D49 -1.54246 0.00021 0.00000 -0.00494 -0.00494 -1.54740 D50 0.56529 0.00016 0.00000 -0.00598 -0.00597 0.55932 D51 0.96736 -0.00009 0.00000 -0.00467 -0.00472 0.96264 D52 2.96725 -0.00008 0.00000 -0.00439 -0.00442 2.96284 D53 -1.20818 -0.00012 0.00000 -0.00543 -0.00545 -1.21363 D54 0.56428 0.00001 0.00000 0.00076 0.00075 0.56503 D55 2.56417 0.00002 0.00000 0.00105 0.00105 2.56522 D56 -1.61127 -0.00002 0.00000 0.00001 0.00002 -1.61125 D57 -0.80596 -0.00015 0.00000 -0.01580 -0.01582 -0.82178 D58 1.19393 -0.00014 0.00000 -0.01552 -0.01552 1.17842 D59 -2.98151 -0.00018 0.00000 -0.01656 -0.01655 -2.99805 D60 1.20958 0.00013 0.00000 0.06402 0.06304 1.27262 D61 -2.48594 -0.00044 0.00000 0.00705 0.00644 -2.47950 D62 -0.00959 0.00002 0.00000 0.00620 0.00635 -0.00324 D63 1.73580 -0.00021 0.00000 0.02448 0.02440 1.76020 D64 -1.95813 -0.00062 0.00000 0.00333 0.00347 -1.95465 D65 -1.72737 0.00019 0.00000 -0.04209 -0.04170 -1.76907 D66 0.01802 -0.00005 0.00000 -0.02382 -0.02365 -0.00563 D67 2.60728 -0.00045 0.00000 -0.04497 -0.04457 2.56271 D68 1.94149 0.00062 0.00000 0.01125 0.01124 1.95273 D69 -2.59630 0.00038 0.00000 0.02953 0.02929 -2.56702 D70 -0.00704 -0.00002 0.00000 0.00838 0.00836 0.00132 D71 1.94321 0.00021 0.00000 0.03094 0.03100 1.97421 D72 -2.73325 0.00063 0.00000 0.07926 0.07976 -2.65349 D73 -0.04346 0.00013 0.00000 0.02654 0.02653 -0.01694 D74 -0.41256 -0.00012 0.00000 -0.01069 -0.01088 -0.42345 D75 0.40201 -0.00039 0.00000 -0.05319 -0.05302 0.34900 D76 -1.93626 -0.00018 0.00000 -0.03585 -0.03560 -1.97186 D77 0.05461 -0.00009 0.00000 -0.03980 -0.03976 0.01485 D78 2.72092 -0.00054 0.00000 -0.06346 -0.06340 2.65753 D79 -0.01617 -0.00001 0.00000 0.01078 0.01074 -0.00543 D80 2.15537 -0.00010 0.00000 0.00796 0.00777 2.16314 D81 -2.11133 -0.00005 0.00000 0.00967 0.00964 -2.10169 D82 -2.18540 0.00002 0.00000 0.01086 0.01089 -2.17451 D83 -0.01385 -0.00007 0.00000 0.00804 0.00792 -0.00593 D84 2.00263 -0.00003 0.00000 0.00975 0.00979 2.01242 D85 2.08035 0.00000 0.00000 0.01024 0.01025 2.09060 D86 -2.03130 -0.00009 0.00000 0.00742 0.00728 -2.02402 D87 -0.01481 -0.00005 0.00000 0.00913 0.00915 -0.00566 D88 0.59936 0.00016 0.00000 0.01838 0.01866 0.61802 D89 -1.59569 0.00023 0.00000 0.01916 0.01948 -1.57621 D90 2.63026 0.00021 0.00000 0.01730 0.01747 2.64773 D91 0.07632 -0.00018 0.00000 -0.05053 -0.05050 0.02582 D92 2.15583 -0.00006 0.00000 -0.04651 -0.04657 2.10927 D93 -2.01031 -0.00023 0.00000 -0.04815 -0.04808 -2.05839 D94 -0.08050 0.00016 0.00000 0.05550 0.05546 -0.02503 D95 -2.15981 0.00004 0.00000 0.05139 0.05144 -2.10837 D96 2.00520 0.00022 0.00000 0.05416 0.05409 2.05928 Item Value Threshold Converged? Maximum Force 0.001274 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.148638 0.001800 NO RMS Displacement 0.020807 0.001200 NO Predicted change in Energy=-2.616145D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.683904 1.049724 0.067509 2 6 0 -2.330957 0.399337 -1.101064 3 6 0 -2.340974 3.131885 -1.080917 4 6 0 -2.690760 2.461287 0.077207 5 1 0 -3.166387 0.501439 0.873206 6 1 0 -3.179523 2.993494 0.889882 7 6 0 -4.113885 1.075248 -2.398380 8 1 0 -3.747895 0.426859 -3.181462 9 6 0 -4.119440 2.456877 -2.393038 10 1 0 -3.754779 3.115222 -3.168031 11 1 0 -2.484574 4.210048 -1.131734 12 1 0 -2.464615 -0.679303 -1.166821 13 6 0 -1.300345 2.555324 -2.019008 14 1 0 -1.436856 2.957981 -3.031702 15 1 0 -0.313575 2.913829 -1.694698 16 6 0 -1.297971 0.996951 -2.033309 17 1 0 -1.439342 0.613065 -3.052622 18 1 0 -0.308482 0.635193 -1.721261 19 8 0 -5.227140 0.610150 -1.708941 20 8 0 -5.234887 2.908998 -1.698943 21 6 0 -5.933183 1.755155 -1.242560 22 1 0 -6.955102 1.753365 -1.651549 23 1 0 -5.964309 1.750373 -0.146087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383162 0.000000 3 C 2.402473 2.732640 0.000000 4 C 1.411613 2.401961 1.383222 0.000000 5 H 1.087453 2.146185 3.379223 2.168142 0.000000 6 H 2.167989 3.378398 2.146244 1.087462 2.492145 7 C 2.850633 2.306235 3.018058 3.174102 3.454025 8 H 3.475032 2.517246 3.702550 3.984389 4.096834 9 C 3.177284 3.016842 2.310895 2.853640 3.924335 10 H 3.985194 3.698060 2.520946 3.477260 4.848677 11 H 3.386084 3.813929 1.088871 2.135935 4.270649 12 H 2.135695 1.088877 3.814160 3.385566 2.459339 13 C 2.921408 2.559895 1.515041 2.517184 4.008175 14 H 3.847296 3.327677 2.157136 3.388849 4.926884 15 H 3.492667 3.277941 2.129466 2.999242 4.533464 16 C 2.517346 1.514359 2.559853 2.922057 3.490607 17 H 3.387451 2.156208 3.323404 3.844191 4.290370 18 H 3.002360 2.128539 3.282459 3.499193 3.862223 19 O 3.133216 2.966788 3.883750 3.612514 3.305450 20 O 3.617287 3.884413 2.967552 3.134922 4.085460 21 C 3.573755 3.851532 3.850387 3.571235 3.701815 22 H 4.657617 4.849654 4.849341 4.655574 4.721872 23 H 3.361188 3.992308 3.988863 3.357288 3.229112 6 7 8 9 10 6 H 0.000000 7 C 3.919868 0.000000 8 H 4.846287 1.080543 0.000000 9 C 3.456728 1.381650 2.209215 0.000000 10 H 4.100292 2.209708 2.688405 1.080282 0.000000 11 H 2.459652 3.753135 4.484404 2.708742 2.637910 12 H 4.269726 2.704678 2.632334 3.752024 4.479708 13 C 3.490694 3.201649 3.445600 2.845503 2.767307 14 H 4.291500 3.333507 3.430730 2.802723 2.327248 15 H 3.860059 4.279943 4.493333 3.896292 3.748754 16 C 4.008923 2.840560 2.765030 3.197104 3.436652 17 H 4.923211 2.791922 2.319631 3.319279 3.411064 18 H 4.541203 3.890146 3.742346 4.277057 4.485605 19 O 4.077614 1.389597 2.095252 2.259511 3.251488 20 O 3.306611 2.260198 3.251157 1.389390 2.095582 21 C 3.696409 2.260097 3.209236 2.259575 3.209776 22 H 4.717180 3.014981 3.792945 3.014252 3.794263 23 H 3.220809 2.992104 3.984681 2.991902 3.984592 11 12 13 14 15 11 H 0.000000 12 H 4.889518 0.000000 13 C 2.219858 3.541830 0.000000 14 H 2.505048 4.214725 1.098325 0.000000 15 H 2.590435 4.220927 1.098826 1.746795 0.000000 16 C 3.541872 2.218487 1.558440 2.204930 2.181310 17 H 4.209585 2.505523 2.204551 2.345010 2.899107 18 H 4.226406 2.585384 2.181593 2.895829 2.278797 19 O 4.562247 3.096470 4.393127 4.650619 5.426810 20 O 3.094944 4.564370 3.963351 4.025381 4.921317 21 C 4.234582 4.238312 4.765117 4.986460 5.755602 22 H 5.127486 5.130040 5.723150 5.814376 6.742286 23 H 4.373791 4.380991 5.090023 5.502992 5.973493 16 17 18 19 20 16 C 0.000000 17 H 1.098341 0.000000 18 H 1.098786 1.746957 0.000000 19 O 3.961464 4.019067 4.918737 0.000000 20 O 4.389423 4.637878 5.425878 2.298883 0.000000 21 C 4.762914 4.977479 5.755062 1.423743 1.423818 22 H 5.720230 5.804041 6.740380 2.072701 2.072890 23 H 5.089593 5.496975 5.976050 2.070275 2.070224 21 22 23 21 C 0.000000 22 H 1.100724 0.000000 23 H 1.096925 1.802247 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 0.803704 -0.707877 1.472932 2 6 0 1.092950 -1.366287 0.291420 3 6 0 1.092734 1.366349 0.295679 4 6 0 0.801877 0.703734 1.474511 5 1 0 0.362285 -1.249769 2.306032 6 1 0 0.358005 1.242372 2.308430 7 6 0 -0.753240 -0.691693 -0.914906 8 1 0 -0.430795 -1.345908 -1.712155 9 6 0 -0.754092 0.689954 -0.917565 10 1 0 -0.428375 1.342495 -1.714502 11 1 0 0.950119 2.444696 0.245978 12 1 0 0.952588 -2.444817 0.239212 13 6 0 2.081011 0.780694 -0.692078 14 1 0 1.892993 1.177925 -1.698643 15 1 0 3.084538 1.137619 -0.421973 16 6 0 2.077653 -0.777735 -0.697139 17 1 0 1.881920 -1.167049 -1.705344 18 1 0 3.080951 -1.141137 -0.435103 19 8 0 -1.830381 -1.148865 -0.165412 20 8 0 -1.830247 1.150015 -0.168807 21 6 0 -2.507394 0.001303 0.330381 22 1 0 -3.549311 0.000715 -0.024585 23 1 0 -2.481126 0.003012 1.426991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9280748 1.0012048 0.9338625 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.7681997451 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_endots_tsb3ylpopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002798 -0.002694 0.000879 Ang= 0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490267102 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0093 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 -0.000012004 0.000046571 -0.000067316 2 6 -0.000105529 -0.000258169 0.000182317 3 6 0.000107666 0.000023083 0.000146033 4 6 0.000090086 0.000113452 -0.000168744 5 1 -0.000028325 -0.000003552 -0.000026794 6 1 -0.000010767 0.000023561 -0.000008724 7 6 -0.000385935 -0.000269476 -0.000211363 8 1 0.000033537 0.000013403 -0.000156318 9 6 -0.000073819 0.000226466 0.000183086 10 1 0.000010007 0.000087154 -0.000246595 11 1 0.000063280 -0.000014292 0.000039498 12 1 0.000035954 -0.000016362 0.000058166 13 6 -0.000019281 -0.000125080 0.000087523 14 1 0.000012223 -0.000048806 0.000024441 15 1 -0.000071331 -0.000009935 0.000026004 16 6 0.000245312 0.000253702 -0.000176184 17 1 0.000077737 -0.000025149 0.000007803 18 1 -0.000013292 0.000066275 -0.000043513 19 8 0.000139364 0.000102073 0.000364197 20 8 0.000120129 -0.000177326 0.000191763 21 6 0.000008697 -0.000030884 0.000112899 22 1 -0.000009721 0.000015479 -0.000080674 23 1 -0.000213988 0.000007812 -0.000237506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385935 RMS 0.000133730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230990 RMS 0.000059657 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02688 0.00032 0.00094 0.00324 0.00395 Eigenvalues --- 0.00763 0.01040 0.01179 0.01214 0.01245 Eigenvalues --- 0.01544 0.01698 0.01907 0.02051 0.02800 Eigenvalues --- 0.02997 0.03268 0.03456 0.03503 0.03833 Eigenvalues --- 0.04000 0.05169 0.05514 0.05974 0.06248 Eigenvalues --- 0.06414 0.06897 0.07484 0.07903 0.08361 Eigenvalues --- 0.09077 0.09667 0.09895 0.10958 0.11549 Eigenvalues --- 0.11658 0.12050 0.13465 0.15959 0.18144 Eigenvalues --- 0.22217 0.23463 0.24438 0.25934 0.26643 Eigenvalues --- 0.27476 0.28920 0.29813 0.29979 0.30289 Eigenvalues --- 0.31563 0.32690 0.33049 0.33619 0.34689 Eigenvalues --- 0.35113 0.35150 0.35981 0.36070 0.37569 Eigenvalues --- 0.42616 0.45399 0.47478 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.50237 -0.46719 0.22492 -0.20142 -0.18572 R5 D63 R10 D72 D65 1 -0.18486 0.17787 -0.16362 0.16211 -0.14362 RFO step: Lambda0=4.698224525D-07 Lambda=-1.42681381D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03040284 RMS(Int)= 0.00122338 Iteration 2 RMS(Cart)= 0.00147511 RMS(Int)= 0.00039283 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00039283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61380 -0.00003 0.00000 0.00084 0.00077 2.61456 R2 2.66756 0.00005 0.00000 -0.00155 -0.00169 2.66587 R3 2.05499 -0.00001 0.00000 -0.00027 -0.00027 2.05472 R4 4.35815 0.00004 0.00000 -0.00193 -0.00189 4.35626 R5 4.75691 0.00005 0.00000 0.01121 0.01120 4.76810 R6 2.05768 0.00001 0.00000 0.00007 0.00007 2.05775 R7 2.86172 0.00023 0.00000 0.00180 0.00180 2.86352 R8 2.61391 -0.00020 0.00000 0.00117 0.00110 2.61501 R9 4.36696 0.00009 0.00000 -0.01860 -0.01856 4.34840 R10 4.76390 0.00009 0.00000 0.00521 0.00516 4.76905 R11 2.05767 -0.00002 0.00000 0.00014 0.00014 2.05781 R12 2.86301 -0.00004 0.00000 -0.00037 -0.00022 2.86280 R13 2.05501 0.00001 0.00000 -0.00034 -0.00034 2.05466 R14 2.04193 0.00013 0.00000 0.00125 0.00121 2.04314 R15 2.61094 0.00018 0.00000 0.00302 0.00294 2.61388 R16 2.62596 0.00007 0.00000 -0.00128 -0.00128 2.62467 R17 4.38347 0.00013 0.00000 0.04653 0.04649 4.42995 R18 2.04144 0.00019 0.00000 0.00193 0.00194 2.04337 R19 2.62557 -0.00001 0.00000 -0.00064 -0.00059 2.62497 R20 2.07553 -0.00004 0.00000 0.00016 0.00016 2.07569 R21 2.07648 -0.00006 0.00000 -0.00033 -0.00033 2.07615 R22 2.94503 -0.00011 0.00000 -0.00144 -0.00116 2.94387 R23 2.07556 0.00002 0.00000 -0.00021 -0.00021 2.07536 R24 2.07640 -0.00005 0.00000 -0.00013 -0.00013 2.07627 R25 2.69048 -0.00001 0.00000 -0.00218 -0.00224 2.68824 R26 2.69063 0.00001 0.00000 -0.00233 -0.00237 2.68825 R27 2.08007 0.00004 0.00000 0.00347 0.00347 2.08354 R28 2.07289 -0.00023 0.00000 -0.00136 -0.00136 2.07152 A1 2.06831 0.00002 0.00000 0.00042 0.00047 2.06878 A2 2.09681 -0.00002 0.00000 0.00022 0.00020 2.09701 A3 2.09085 0.00001 0.00000 0.00014 0.00010 2.09095 A4 1.71143 -0.00003 0.00000 -0.00685 -0.00680 1.70463 A5 2.15252 0.00000 0.00000 -0.00734 -0.00731 2.14520 A6 2.07773 0.00003 0.00000 -0.00027 -0.00035 2.07738 A7 2.10435 -0.00006 0.00000 -0.00126 -0.00125 2.10310 A8 1.73296 0.00000 0.00000 0.00278 0.00281 1.73578 A9 1.63624 0.00003 0.00000 0.00745 0.00737 1.64361 A10 1.46241 0.00002 0.00000 0.00515 0.00520 1.46761 A11 1.44131 0.00000 0.00000 0.00570 0.00565 1.44697 A12 2.02359 0.00004 0.00000 0.00026 0.00031 2.02390 A13 1.71042 -0.00003 0.00000 -0.00491 -0.00487 1.70555 A14 2.15095 0.00000 0.00000 -0.00520 -0.00521 2.14574 A15 2.07804 -0.00001 0.00000 -0.00157 -0.00166 2.07637 A16 2.10321 -0.00001 0.00000 0.00199 0.00194 2.10516 A17 1.73273 0.00002 0.00000 0.00478 0.00481 1.73754 A18 1.63672 0.00002 0.00000 0.00448 0.00440 1.64112 A19 1.46454 0.00001 0.00000 0.00217 0.00218 1.46672 A20 1.44049 0.00001 0.00000 0.00648 0.00653 1.44702 A21 2.02473 0.00002 0.00000 -0.00209 -0.00194 2.02279 A22 2.06896 0.00004 0.00000 -0.00071 -0.00066 2.06830 A23 2.09059 0.00001 0.00000 0.00057 0.00054 2.09113 A24 2.09681 -0.00005 0.00000 0.00007 0.00004 2.09685 A25 1.86921 -0.00004 0.00000 -0.00257 -0.00256 1.86665 A26 1.81539 0.00005 0.00000 -0.01607 -0.01576 1.79963 A27 2.21957 -0.00005 0.00000 -0.00271 -0.00260 2.21697 A28 2.01537 0.00010 0.00000 0.00791 0.00839 2.02376 A29 1.90663 -0.00003 0.00000 0.00082 0.00008 1.90671 A30 0.92074 0.00002 0.00000 -0.00541 -0.00542 0.91532 A31 1.82210 0.00004 0.00000 -0.00145 -0.00159 1.82051 A32 1.86627 0.00001 0.00000 0.00300 0.00299 1.86927 A33 1.81229 0.00010 0.00000 -0.00803 -0.00759 1.80470 A34 2.22091 -0.00001 0.00000 -0.00534 -0.00513 2.21578 A35 1.90770 -0.00007 0.00000 -0.00231 -0.00303 1.90467 A36 2.01649 0.00006 0.00000 0.00356 0.00389 2.02038 A37 1.92413 -0.00001 0.00000 -0.00135 -0.00134 1.92279 A38 1.88590 -0.00005 0.00000 0.00079 0.00082 1.88672 A39 1.96846 0.00009 0.00000 0.00035 0.00027 1.96874 A40 1.83811 0.00003 0.00000 -0.00003 -0.00004 1.83806 A41 1.93727 -0.00004 0.00000 -0.00029 -0.00023 1.93704 A42 1.90455 -0.00002 0.00000 0.00056 0.00055 1.90509 A43 1.96918 -0.00005 0.00000 -0.00046 -0.00056 1.96862 A44 1.92365 -0.00003 0.00000 -0.00036 -0.00043 1.92323 A45 1.88549 0.00005 0.00000 0.00043 0.00048 1.88596 A46 1.93673 0.00007 0.00000 0.00104 0.00120 1.93793 A47 1.90497 -0.00003 0.00000 -0.00028 -0.00027 1.90469 A48 1.83838 0.00000 0.00000 -0.00038 -0.00043 1.83795 A49 1.78002 0.00000 0.00000 -0.01047 -0.01049 1.76953 A50 1.86569 0.00005 0.00000 0.00116 -0.00182 1.86387 A51 1.86519 0.00010 0.00000 0.00272 -0.00014 1.86505 A52 1.87918 -0.00004 0.00000 0.00147 -0.00080 1.87838 A53 1.91493 0.00001 0.00000 0.00280 0.00336 1.91829 A54 1.91559 0.00007 0.00000 -0.00249 -0.00193 1.91366 A55 1.91510 0.00000 0.00000 0.00245 0.00298 1.91808 A56 1.91543 0.00004 0.00000 -0.00232 -0.00172 1.91371 A57 1.92310 -0.00007 0.00000 -0.00183 -0.00186 1.92124 D1 -1.14441 -0.00005 0.00000 -0.00565 -0.00558 -1.14999 D2 -1.19391 0.00000 0.00000 -0.00293 -0.00289 -1.19680 D3 -2.98356 -0.00004 0.00000 -0.00464 -0.00463 -2.98819 D4 0.58741 -0.00005 0.00000 -0.00137 -0.00136 0.58605 D5 1.74826 -0.00003 0.00000 -0.00217 -0.00212 1.74614 D6 1.69876 0.00002 0.00000 0.00055 0.00057 1.69934 D7 -0.09089 -0.00003 0.00000 -0.00116 -0.00117 -0.09206 D8 -2.80310 -0.00003 0.00000 0.00211 0.00210 -2.80100 D9 -0.00289 0.00001 0.00000 0.00677 0.00680 0.00391 D10 2.89236 0.00001 0.00000 0.00643 0.00642 2.89879 D11 -2.89644 0.00000 0.00000 0.00329 0.00334 -2.89310 D12 -0.00118 0.00000 0.00000 0.00295 0.00296 0.00178 D13 0.99448 -0.00004 0.00000 -0.00372 -0.00382 0.99066 D14 -1.02319 -0.00001 0.00000 0.00384 0.00429 -1.01890 D15 3.11214 -0.00002 0.00000 -0.00517 -0.00533 3.10681 D16 1.09448 0.00001 0.00000 0.00239 0.00279 1.09726 D17 -1.12791 0.00002 0.00000 -0.00285 -0.00293 -1.13084 D18 3.13760 0.00006 0.00000 0.00471 0.00519 -3.14039 D19 2.42570 -0.00009 0.00000 0.00684 0.00680 2.43249 D20 -1.74808 -0.00004 0.00000 0.00816 0.00805 -1.74003 D21 0.29839 -0.00001 0.00000 0.00630 0.00629 0.30469 D22 -0.55219 0.00004 0.00000 -0.01050 -0.01050 -0.56269 D23 -2.72792 0.00001 0.00000 -0.01125 -0.01134 -2.73926 D24 1.55522 0.00000 0.00000 -0.01085 -0.01087 1.54435 D25 1.22186 0.00002 0.00000 -0.01420 -0.01419 1.20767 D26 -0.95387 -0.00001 0.00000 -0.01495 -0.01503 -0.96891 D27 -2.95391 -0.00002 0.00000 -0.01455 -0.01456 -2.96848 D28 1.62102 0.00003 0.00000 -0.01595 -0.01594 1.60508 D29 -0.55471 0.00000 0.00000 -0.01670 -0.01678 -0.57150 D30 -2.55475 -0.00001 0.00000 -0.01630 -0.01631 -2.57107 D31 3.00609 0.00004 0.00000 -0.00721 -0.00718 2.99891 D32 0.83036 0.00001 0.00000 -0.00796 -0.00802 0.82234 D33 -1.16968 0.00000 0.00000 -0.00755 -0.00755 -1.17723 D34 1.14571 0.00001 0.00000 0.00176 0.00166 1.14738 D35 -1.74864 0.00000 0.00000 0.00203 0.00197 -1.74667 D36 1.19231 0.00001 0.00000 0.00588 0.00587 1.19818 D37 -1.70204 0.00001 0.00000 0.00614 0.00618 -1.69586 D38 2.98406 0.00001 0.00000 0.00392 0.00386 2.98792 D39 0.08971 0.00001 0.00000 0.00419 0.00417 0.09388 D40 -0.58579 0.00001 0.00000 -0.00097 -0.00098 -0.58677 D41 2.80305 0.00000 0.00000 -0.00071 -0.00067 2.80237 D42 -0.98840 -0.00002 0.00000 -0.00928 -0.00920 -0.99759 D43 1.02782 -0.00005 0.00000 -0.01428 -0.01481 1.01301 D44 -3.10605 -0.00001 0.00000 -0.00754 -0.00736 -3.11341 D45 -1.08983 -0.00004 0.00000 -0.01254 -0.01298 -1.10281 D46 1.13277 -0.00003 0.00000 -0.00712 -0.00712 1.12565 D47 -3.13420 -0.00007 0.00000 -0.01212 -0.01273 3.13625 D48 2.73559 -0.00001 0.00000 -0.01196 -0.01197 2.72362 D49 -1.54740 -0.00001 0.00000 -0.01227 -0.01227 -1.55967 D50 0.55932 -0.00002 0.00000 -0.01080 -0.01085 0.54847 D51 0.96264 0.00002 0.00000 -0.00932 -0.00932 0.95332 D52 2.96284 0.00002 0.00000 -0.00963 -0.00962 2.95322 D53 -1.21363 0.00001 0.00000 -0.00816 -0.00820 -1.22183 D54 0.56503 -0.00002 0.00000 -0.01033 -0.01037 0.55466 D55 2.56522 -0.00002 0.00000 -0.01064 -0.01067 2.55455 D56 -1.61125 -0.00002 0.00000 -0.00917 -0.00925 -1.62049 D57 -0.82178 -0.00002 0.00000 -0.01663 -0.01664 -0.83842 D58 1.17842 -0.00003 0.00000 -0.01694 -0.01694 1.16147 D59 -2.99805 -0.00003 0.00000 -0.01548 -0.01552 -3.01357 D60 1.27262 -0.00007 0.00000 0.01373 0.01369 1.28631 D61 -2.47950 -0.00004 0.00000 0.02627 0.02583 -2.45367 D62 -0.00324 0.00001 0.00000 0.00717 0.00720 0.00396 D63 1.76020 -0.00003 0.00000 0.02241 0.02245 1.78265 D64 -1.95465 -0.00007 0.00000 0.01605 0.01592 -1.93874 D65 -1.76907 0.00010 0.00000 0.00166 0.00165 -1.76741 D66 -0.00563 0.00005 0.00000 0.01690 0.01691 0.01128 D67 2.56271 0.00001 0.00000 0.01054 0.01037 2.57308 D68 1.95273 0.00003 0.00000 -0.01237 -0.01228 1.94045 D69 -2.56702 -0.00001 0.00000 0.00286 0.00297 -2.56404 D70 0.00132 -0.00005 0.00000 -0.00349 -0.00356 -0.00225 D71 1.97421 0.00007 0.00000 0.07130 0.07120 2.04540 D72 -2.65349 0.00010 0.00000 0.07321 0.07324 -2.58024 D73 -0.01694 0.00011 0.00000 0.08183 0.08177 0.06483 D74 -0.42345 -0.00002 0.00000 -0.00890 -0.00890 -0.43234 D75 0.34900 -0.00006 0.00000 -0.02323 -0.02314 0.32585 D76 -1.97186 -0.00005 0.00000 -0.07478 -0.07460 -2.04646 D77 0.01485 -0.00002 0.00000 -0.07629 -0.07616 -0.06131 D78 2.65753 -0.00008 0.00000 -0.08480 -0.08486 2.57267 D79 -0.00543 0.00001 0.00000 0.01549 0.01551 0.01008 D80 2.16314 -0.00001 0.00000 0.01547 0.01545 2.17859 D81 -2.10169 0.00000 0.00000 0.01544 0.01545 -2.08623 D82 -2.17451 -0.00001 0.00000 0.01723 0.01724 -2.15727 D83 -0.00593 -0.00003 0.00000 0.01721 0.01718 0.01125 D84 2.01242 -0.00002 0.00000 0.01718 0.01719 2.02961 D85 2.09060 -0.00001 0.00000 0.01710 0.01710 2.10769 D86 -2.02402 -0.00003 0.00000 0.01708 0.01704 -2.00697 D87 -0.00566 -0.00002 0.00000 0.01705 0.01704 0.01138 D88 0.61802 -0.00001 0.00000 0.01224 0.01220 0.63022 D89 -1.57621 0.00003 0.00000 0.01235 0.01236 -1.56385 D90 2.64773 0.00003 0.00000 0.01236 0.01231 2.66005 D91 0.02582 -0.00012 0.00000 -0.12752 -0.12744 -0.10162 D92 2.10927 -0.00014 0.00000 -0.12212 -0.12241 1.98686 D93 -2.05839 -0.00019 0.00000 -0.12418 -0.12381 -2.18220 D94 -0.02503 0.00009 0.00000 0.12539 0.12539 0.10036 D95 -2.10837 0.00010 0.00000 0.11976 0.12012 -1.98825 D96 2.05928 0.00017 0.00000 0.12194 0.12162 2.18091 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.247107 0.001800 NO RMS Displacement 0.030290 0.001200 NO Predicted change in Energy=-8.126060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.668378 1.050200 0.068650 2 6 0 -2.321722 0.398498 -1.101553 3 6 0 -2.328608 3.130405 -1.082699 4 6 0 -2.669656 2.460879 0.079341 5 1 0 -3.147523 0.503215 0.877024 6 1 0 -3.148273 2.994828 0.896654 7 6 0 -4.117499 1.079538 -2.376494 8 1 0 -3.763828 0.437941 -3.171619 9 6 0 -4.121176 2.462661 -2.361668 10 1 0 -3.779530 3.122101 -3.147569 11 1 0 -2.465564 4.209708 -1.129074 12 1 0 -2.456027 -0.680223 -1.165250 13 6 0 -1.299260 2.552658 -2.032252 14 1 0 -1.454216 2.948315 -3.045143 15 1 0 -0.309432 2.918210 -1.726240 16 6 0 -1.289739 0.994866 -2.037244 17 1 0 -1.428390 0.603066 -3.053798 18 1 0 -0.298843 0.639826 -1.722206 19 8 0 -5.209823 0.611074 -1.657839 20 8 0 -5.218452 2.907185 -1.635089 21 6 0 -5.958728 1.752476 -1.257830 22 1 0 -6.939148 1.753924 -1.762228 23 1 0 -6.095072 1.741154 -0.170197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383568 0.000000 3 C 2.401729 2.731981 0.000000 4 C 1.410720 2.401870 1.383805 0.000000 5 H 1.087309 2.146550 3.378352 2.167280 0.000000 6 H 2.167364 3.378897 2.146641 1.087280 2.491690 7 C 2.842454 2.305234 3.013319 3.167882 3.443600 8 H 3.474797 2.523172 3.697676 3.982239 4.095803 9 C 3.164193 3.014414 2.301074 2.839971 3.908523 10 H 3.983905 3.705321 2.523674 3.475915 4.843072 11 H 3.384992 3.814023 1.088946 2.135492 4.269378 12 H 2.135876 1.088914 3.813652 3.385434 2.459588 13 C 2.923295 2.559694 1.514926 2.518974 4.010009 14 H 3.843532 3.321398 2.156133 3.387815 4.922316 15 H 3.503672 3.284585 2.129846 3.006648 4.545761 16 C 2.517637 1.515310 2.559479 2.921180 3.490850 17 H 3.389274 2.156653 3.329124 3.848216 4.291474 18 H 2.998377 2.129669 3.275958 3.490352 3.858708 19 O 3.103633 2.948858 3.870298 3.590546 3.269594 20 O 3.585247 3.869007 2.950620 3.104000 4.047040 21 C 3.616510 3.884004 3.886788 3.620477 3.744480 22 H 4.699661 4.857395 4.859376 4.703161 4.786057 23 H 3.503812 4.111972 4.116907 3.509095 3.364106 6 7 8 9 10 6 H 0.000000 7 C 3.914234 0.000000 8 H 4.844318 1.081182 0.000000 9 C 3.441860 1.383208 2.209799 0.000000 10 H 4.095171 2.209263 2.684314 1.081307 0.000000 11 H 2.458780 3.752721 4.481485 2.704166 2.642673 12 H 4.270439 2.706356 2.643133 3.752580 4.487641 13 C 3.491826 3.198603 3.441552 2.842503 2.778478 14 H 4.290659 3.321521 3.413544 2.795653 2.334048 15 H 3.865807 4.278425 4.491515 3.891103 3.755440 16 C 4.007712 2.849296 2.778145 3.205731 3.457891 17 H 4.927940 2.813730 2.344231 3.344882 3.447055 18 H 4.530310 3.899176 3.761339 4.282740 4.506498 19 O 4.056809 1.388918 2.100572 2.260288 3.251198 20 O 3.271550 2.258777 3.251772 1.389076 2.098638 21 C 3.752851 2.257073 3.195024 2.258189 3.193100 22 H 4.793769 2.965437 3.714950 2.966918 3.711370 23 H 3.375425 3.035832 4.017660 3.036344 4.016652 11 12 13 14 15 11 H 0.000000 12 H 4.890075 0.000000 13 C 2.218515 3.541373 0.000000 14 H 2.507042 4.207602 1.098410 0.000000 15 H 2.583308 4.227446 1.098649 1.746694 0.000000 16 C 3.541546 2.219578 1.557829 2.204286 2.181049 17 H 4.217601 2.503894 2.204799 2.345407 2.893850 18 H 4.217884 2.589628 2.180800 2.900719 2.278412 19 O 4.556393 3.081150 4.382058 4.635935 5.416768 20 O 3.087233 4.552059 3.955186 4.019878 4.909878 21 C 4.272793 4.265619 4.790685 4.991508 5.787304 22 H 5.142442 5.136130 5.702563 5.758205 6.731269 23 H 4.492943 4.482839 5.208224 5.591073 6.105764 16 17 18 19 20 16 C 0.000000 17 H 1.098232 0.000000 18 H 1.098715 1.746529 0.000000 19 O 3.957057 4.030881 4.911485 0.000000 20 O 4.387879 4.656852 5.417661 2.296240 0.000000 21 C 4.793842 5.007056 5.786875 1.422556 1.422563 22 H 5.706805 5.775905 6.733235 2.075468 2.075324 23 H 5.209034 5.602528 6.100649 2.067323 2.067365 21 22 23 21 C 0.000000 22 H 1.102562 0.000000 23 H 1.096204 1.801995 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 0.800834 -0.705011 1.470582 2 6 0 1.094578 -1.366221 0.291270 3 6 0 1.096063 1.365760 0.290308 4 6 0 0.803918 0.705705 1.470941 5 1 0 0.355712 -1.244660 2.302980 6 1 0 0.362697 1.247020 2.304295 7 6 0 -0.752948 -0.688890 -0.909553 8 1 0 -0.435890 -1.337304 -1.714529 9 6 0 -0.752157 0.694309 -0.904757 10 1 0 -0.443119 1.346995 -1.709568 11 1 0 0.960206 2.445116 0.241979 12 1 0 0.954656 -2.444955 0.241396 13 6 0 2.081634 0.777996 -0.698724 14 1 0 1.883961 1.166796 -1.706825 15 1 0 3.084815 1.142702 -0.438633 16 6 0 2.086626 -0.779813 -0.692665 17 1 0 1.902908 -1.178523 -1.699339 18 1 0 3.089275 -1.135615 -0.418302 19 8 0 -1.814345 -1.148780 -0.140768 20 8 0 -1.815636 1.147451 -0.134556 21 6 0 -2.542029 -0.002216 0.282942 22 1 0 -3.543407 -0.001396 -0.178451 23 1 0 -2.631076 -0.005255 1.375519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9391458 1.0005198 0.9311384 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9235769145 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_endots_tsb3ylpopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000270 0.001227 -0.000111 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490400474 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0093 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 0.000056701 -0.000147875 0.000041791 2 6 -0.000064609 0.000155481 -0.000322772 3 6 -0.000281751 0.000006154 -0.000218273 4 6 0.000051404 0.000057513 -0.000059270 5 1 -0.000030298 -0.000020707 -0.000001730 6 1 -0.000043249 0.000025162 -0.000019028 7 6 0.001192299 -0.000069825 -0.000235474 8 1 -0.000133187 -0.000044743 0.000078462 9 6 0.000352849 -0.000057402 -0.000583176 10 1 0.000239841 -0.000039047 0.000119935 11 1 -0.000062384 -0.000012072 -0.000045303 12 1 -0.000018436 0.000025723 0.000005251 13 6 -0.000059974 -0.000072370 -0.000125181 14 1 0.000017854 -0.000000190 0.000020466 15 1 0.000023312 0.000013500 0.000041382 16 6 -0.000204879 -0.000077601 0.000151121 17 1 -0.000050159 0.000102913 -0.000071419 18 1 -0.000011000 -0.000054353 0.000065753 19 8 -0.000432047 -0.000190853 0.000440413 20 8 -0.000567377 0.000328988 0.000882135 21 6 -0.000190885 0.000094960 0.000640331 22 1 0.000169510 -0.000009215 -0.000392508 23 1 0.000046463 -0.000014142 -0.000412909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001192299 RMS 0.000266948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000891894 RMS 0.000108205 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02698 -0.00013 0.00044 0.00325 0.00396 Eigenvalues --- 0.00763 0.01041 0.01187 0.01222 0.01249 Eigenvalues --- 0.01544 0.01698 0.01911 0.02051 0.02800 Eigenvalues --- 0.02997 0.03267 0.03456 0.03503 0.03833 Eigenvalues --- 0.04001 0.05169 0.05514 0.05976 0.06249 Eigenvalues --- 0.06415 0.06897 0.07483 0.07902 0.08362 Eigenvalues --- 0.09077 0.09645 0.09881 0.10954 0.11550 Eigenvalues --- 0.11658 0.12044 0.13461 0.15954 0.18143 Eigenvalues --- 0.22204 0.23388 0.24438 0.25864 0.26635 Eigenvalues --- 0.27465 0.28887 0.29721 0.29921 0.30288 Eigenvalues --- 0.31561 0.32688 0.33032 0.33611 0.34675 Eigenvalues --- 0.35112 0.35150 0.35981 0.36070 0.37511 Eigenvalues --- 0.42560 0.45399 0.47479 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 0.50279 0.46768 -0.22416 0.20104 0.19277 R5 D63 D72 R10 D65 1 0.18276 -0.17869 -0.16933 0.16280 0.14442 RFO step: Lambda0=3.961274587D-06 Lambda=-4.88448946D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05124893 RMS(Int)= 0.02528609 Iteration 2 RMS(Cart)= 0.03325945 RMS(Int)= 0.00348425 Iteration 3 RMS(Cart)= 0.00170271 RMS(Int)= 0.00312401 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00312401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61456 -0.00003 0.00000 0.00003 -0.00051 2.61406 R2 2.66587 0.00009 0.00000 0.00051 -0.00047 2.66541 R3 2.05472 0.00002 0.00000 -0.00090 -0.00090 2.05382 R4 4.35626 -0.00021 0.00000 -0.04259 -0.04234 4.31392 R5 4.76810 -0.00012 0.00000 0.00595 0.00577 4.77388 R6 2.05775 -0.00002 0.00000 0.00021 0.00021 2.05796 R7 2.86352 -0.00019 0.00000 -0.00071 -0.00047 2.86305 R8 2.61501 -0.00004 0.00000 -0.00306 -0.00346 2.61156 R9 4.34840 -0.00027 0.00000 0.00827 0.00828 4.35668 R10 4.76905 -0.00021 0.00000 -0.01573 -0.01582 4.75324 R11 2.05781 0.00000 0.00000 0.00016 0.00016 2.05797 R12 2.86280 0.00001 0.00000 -0.00081 0.00018 2.86298 R13 2.05466 0.00002 0.00000 -0.00066 -0.00066 2.05400 R14 2.04314 -0.00006 0.00000 0.00149 0.00153 2.04467 R15 2.61388 0.00008 0.00000 -0.00050 -0.00116 2.61272 R16 2.62467 0.00059 0.00000 0.00857 0.00908 2.63375 R17 4.42995 -0.00009 0.00000 0.05234 0.05208 4.48203 R18 2.04337 0.00004 0.00000 0.00133 0.00130 2.04467 R19 2.62497 0.00089 0.00000 0.00328 0.00309 2.62807 R20 2.07569 -0.00002 0.00000 0.00019 0.00019 2.07589 R21 2.07615 0.00004 0.00000 0.00034 0.00034 2.07648 R22 2.94387 0.00002 0.00000 -0.00014 0.00200 2.94587 R23 2.07536 0.00002 0.00000 0.00033 0.00011 2.07547 R24 2.07627 0.00003 0.00000 0.00001 0.00001 2.07628 R25 2.68824 0.00011 0.00000 -0.00570 -0.00578 2.68246 R26 2.68825 -0.00001 0.00000 -0.00359 -0.00432 2.68394 R27 2.08354 0.00003 0.00000 0.00909 0.00909 2.09263 R28 2.07152 -0.00041 0.00000 -0.00648 -0.00648 2.06504 A1 2.06878 -0.00003 0.00000 -0.00152 -0.00111 2.06767 A2 2.09701 0.00000 0.00000 0.00087 0.00070 2.09771 A3 2.09095 0.00003 0.00000 -0.00018 -0.00047 2.09048 A4 1.70463 -0.00001 0.00000 -0.01150 -0.01129 1.69334 A5 2.14520 -0.00001 0.00000 -0.01175 -0.01167 2.13353 A6 2.07738 -0.00002 0.00000 -0.00284 -0.00337 2.07401 A7 2.10310 0.00001 0.00000 0.00235 0.00229 2.10539 A8 1.73578 0.00002 0.00000 0.00231 0.00252 1.73830 A9 1.64361 -0.00001 0.00000 0.01243 0.01202 1.65563 A10 1.46761 0.00000 0.00000 0.00206 0.00230 1.46992 A11 1.44697 0.00002 0.00000 0.01256 0.01249 1.45945 A12 2.02390 0.00002 0.00000 -0.00060 -0.00003 2.02387 A13 1.70555 0.00000 0.00000 -0.02356 -0.02336 1.68219 A14 2.14574 0.00003 0.00000 -0.02265 -0.02257 2.12317 A15 2.07637 0.00001 0.00000 -0.00050 -0.00135 2.07502 A16 2.10516 -0.00004 0.00000 0.00620 0.00579 2.11095 A17 1.73754 -0.00003 0.00000 0.00257 0.00269 1.74023 A18 1.64112 0.00001 0.00000 0.00582 0.00540 1.64652 A19 1.46672 -0.00002 0.00000 -0.00225 -0.00211 1.46460 A20 1.44702 -0.00001 0.00000 0.00980 0.00990 1.45692 A21 2.02279 0.00005 0.00000 0.00107 0.00221 2.02500 A22 2.06830 0.00003 0.00000 0.00203 0.00258 2.07088 A23 2.09113 0.00001 0.00000 -0.00066 -0.00101 2.09012 A24 2.09685 -0.00004 0.00000 -0.00103 -0.00130 2.09555 A25 1.86665 0.00004 0.00000 0.00965 0.00979 1.87644 A26 1.79963 0.00003 0.00000 -0.03700 -0.03424 1.76539 A27 2.21697 0.00005 0.00000 -0.00292 -0.00212 2.21485 A28 2.02376 -0.00002 0.00000 0.01135 0.01462 2.03838 A29 1.90671 -0.00009 0.00000 -0.00824 -0.01349 1.89322 A30 0.91532 0.00000 0.00000 -0.00606 -0.00608 0.90925 A31 1.82051 -0.00008 0.00000 -0.02168 -0.02195 1.79856 A32 1.86927 -0.00001 0.00000 -0.00710 -0.00693 1.86233 A33 1.80470 -0.00005 0.00000 -0.04015 -0.03684 1.76786 A34 2.21578 -0.00007 0.00000 0.00676 0.00784 2.22362 A35 1.90467 0.00001 0.00000 0.00034 -0.00630 1.89836 A36 2.02038 0.00008 0.00000 0.02610 0.02863 2.04901 A37 1.92279 0.00002 0.00000 -0.00149 -0.00135 1.92144 A38 1.88672 -0.00002 0.00000 0.00108 0.00121 1.88792 A39 1.96874 -0.00001 0.00000 0.00052 0.00008 1.96882 A40 1.83806 0.00000 0.00000 -0.00077 -0.00085 1.83722 A41 1.93704 0.00000 0.00000 -0.00047 -0.00018 1.93685 A42 1.90509 0.00001 0.00000 0.00112 0.00111 1.90620 A43 1.96862 0.00005 0.00000 -0.00023 -0.00053 1.96809 A44 1.92323 0.00003 0.00000 -0.00141 -0.00162 1.92161 A45 1.88596 -0.00006 0.00000 0.00059 0.00063 1.88659 A46 1.93793 -0.00006 0.00000 -0.00164 -0.00107 1.93686 A47 1.90469 0.00002 0.00000 0.00180 0.00188 1.90657 A48 1.83795 0.00002 0.00000 0.00109 0.00091 1.83886 A49 1.76953 -0.00004 0.00000 -0.00659 -0.00656 1.76297 A50 1.86387 0.00003 0.00000 -0.01265 -0.03491 1.82896 A51 1.86505 -0.00014 0.00000 -0.01647 -0.03956 1.82549 A52 1.87838 0.00018 0.00000 -0.00550 -0.02385 1.85453 A53 1.91829 -0.00018 0.00000 0.00492 0.00870 1.92699 A54 1.91366 -0.00005 0.00000 -0.00403 0.00122 1.91488 A55 1.91808 -0.00017 0.00000 0.00587 0.00999 1.92808 A56 1.91371 0.00000 0.00000 -0.00716 -0.00223 1.91148 A57 1.92124 0.00021 0.00000 0.00560 0.00534 1.92658 D1 -1.14999 0.00003 0.00000 -0.00988 -0.00930 -1.15929 D2 -1.19680 -0.00001 0.00000 -0.01250 -0.01214 -1.20894 D3 -2.98819 0.00003 0.00000 -0.00473 -0.00445 -2.99264 D4 0.58605 0.00002 0.00000 -0.00173 -0.00155 0.58451 D5 1.74614 0.00001 0.00000 -0.01368 -0.01336 1.73278 D6 1.69934 -0.00003 0.00000 -0.01631 -0.01620 1.68314 D7 -0.09206 0.00000 0.00000 -0.00854 -0.00851 -0.10057 D8 -2.80100 -0.00001 0.00000 -0.00554 -0.00561 -2.80660 D9 0.00391 -0.00001 0.00000 -0.00473 -0.00462 -0.00071 D10 2.89879 -0.00003 0.00000 -0.00337 -0.00360 2.89519 D11 -2.89310 0.00002 0.00000 -0.00109 -0.00075 -2.89385 D12 0.00178 0.00000 0.00000 0.00027 0.00028 0.00206 D13 0.99066 0.00000 0.00000 -0.00179 -0.00276 0.98790 D14 -1.01890 0.00007 0.00000 0.02007 0.02356 -0.99533 D15 3.10681 -0.00003 0.00000 -0.00735 -0.00873 3.09808 D16 1.09726 0.00005 0.00000 0.01452 0.01758 1.11484 D17 -1.13084 -0.00001 0.00000 -0.00479 -0.00556 -1.13640 D18 -3.14039 0.00007 0.00000 0.01708 0.02076 -3.11963 D19 2.43249 0.00003 0.00000 0.00915 0.00908 2.44158 D20 -1.74003 -0.00001 0.00000 0.00397 0.00350 -1.73653 D21 0.30469 0.00000 0.00000 0.00069 0.00086 0.30555 D22 -0.56269 -0.00001 0.00000 -0.00351 -0.00351 -0.56620 D23 -2.73926 0.00001 0.00000 -0.00010 -0.00048 -2.73974 D24 1.54435 0.00000 0.00000 -0.00099 -0.00106 1.54330 D25 1.20767 -0.00003 0.00000 -0.00893 -0.00893 1.19873 D26 -0.96891 -0.00001 0.00000 -0.00553 -0.00590 -0.97481 D27 -2.96848 -0.00001 0.00000 -0.00641 -0.00648 -2.97496 D28 1.60508 -0.00002 0.00000 -0.00898 -0.00890 1.59617 D29 -0.57150 0.00000 0.00000 -0.00558 -0.00587 -0.57737 D30 -2.57107 0.00000 0.00000 -0.00647 -0.00645 -2.57752 D31 2.99891 -0.00001 0.00000 -0.00003 0.00013 2.99904 D32 0.82234 0.00000 0.00000 0.00337 0.00316 0.82550 D33 -1.17723 0.00000 0.00000 0.00249 0.00259 -1.17465 D34 1.14738 0.00002 0.00000 0.00980 0.00914 1.15652 D35 -1.74667 0.00003 0.00000 0.00839 0.00806 -1.73860 D36 1.19818 -0.00001 0.00000 0.01789 0.01749 1.21567 D37 -1.69586 0.00000 0.00000 0.01648 0.01642 -1.67944 D38 2.98792 -0.00002 0.00000 -0.00173 -0.00222 2.98570 D39 0.09388 0.00000 0.00000 -0.00315 -0.00330 0.09058 D40 -0.58677 0.00002 0.00000 0.01611 0.01602 -0.57075 D41 2.80237 0.00003 0.00000 0.01470 0.01495 2.81732 D42 -0.99759 -0.00001 0.00000 -0.01616 -0.01548 -1.01307 D43 1.01301 -0.00002 0.00000 -0.03683 -0.04108 0.97192 D44 -3.11341 -0.00001 0.00000 -0.00973 -0.00837 -3.12178 D45 -1.10281 -0.00002 0.00000 -0.03040 -0.03397 -1.13678 D46 1.12565 -0.00005 0.00000 -0.01256 -0.01233 1.11332 D47 3.13625 -0.00006 0.00000 -0.03323 -0.03794 3.09831 D48 2.72362 0.00000 0.00000 -0.02163 -0.02171 2.70191 D49 -1.55967 0.00000 0.00000 -0.02273 -0.02276 -1.58243 D50 0.54847 0.00000 0.00000 -0.02026 -0.02049 0.52798 D51 0.95332 0.00001 0.00000 0.00134 0.00139 0.95472 D52 2.95322 0.00001 0.00000 0.00024 0.00034 2.95356 D53 -1.22183 0.00000 0.00000 0.00271 0.00261 -1.21922 D54 0.55466 -0.00001 0.00000 -0.00245 -0.00259 0.55208 D55 2.55455 -0.00001 0.00000 -0.00356 -0.00364 2.55092 D56 -1.62049 -0.00002 0.00000 -0.00108 -0.00137 -1.62186 D57 -0.83842 0.00003 0.00000 -0.00473 -0.00484 -0.84326 D58 1.16147 0.00003 0.00000 -0.00584 -0.00589 1.15558 D59 -3.01357 0.00002 0.00000 -0.00336 -0.00362 -3.01720 D60 1.28631 0.00007 0.00000 0.03987 0.03971 1.32602 D61 -2.45367 -0.00009 0.00000 0.03816 0.03401 -2.41966 D62 0.00396 0.00002 0.00000 0.01016 0.01038 0.01433 D63 1.78265 -0.00001 0.00000 -0.00961 -0.00884 1.77381 D64 -1.93874 0.00007 0.00000 0.05993 0.05880 -1.87994 D65 -1.76741 -0.00010 0.00000 -0.02788 -0.02819 -1.79560 D66 0.01128 -0.00013 0.00000 -0.04765 -0.04741 -0.03613 D67 2.57308 -0.00005 0.00000 0.02189 0.02023 2.59331 D68 1.94045 0.00003 0.00000 -0.03163 -0.03044 1.91001 D69 -2.56404 0.00000 0.00000 -0.05140 -0.04966 -2.61370 D70 -0.00225 0.00008 0.00000 0.01814 0.01798 0.01574 D71 2.04540 -0.00001 0.00000 0.19504 0.19284 2.23825 D72 -2.58024 0.00006 0.00000 0.20625 0.20573 -2.37451 D73 0.06483 -0.00003 0.00000 0.20526 0.20285 0.26769 D74 -0.43234 0.00003 0.00000 -0.00094 -0.00125 -0.43359 D75 0.32585 0.00005 0.00000 -0.01866 -0.01819 0.30766 D76 -2.04646 -0.00007 0.00000 -0.20654 -0.20341 -2.24987 D77 -0.06131 -0.00010 0.00000 -0.23388 -0.23078 -0.29209 D78 2.57267 -0.00008 0.00000 -0.17900 -0.17706 2.39561 D79 0.01008 -0.00001 0.00000 0.01320 0.01326 0.02334 D80 2.17859 0.00002 0.00000 0.00990 0.00991 2.18850 D81 -2.08623 0.00002 0.00000 0.01136 0.01151 -2.07472 D82 -2.15727 -0.00002 0.00000 0.01514 0.01512 -2.14214 D83 0.01125 0.00001 0.00000 0.01184 0.01177 0.02302 D84 2.02961 0.00001 0.00000 0.01330 0.01338 2.04299 D85 2.10769 -0.00003 0.00000 0.01568 0.01560 2.12329 D86 -2.00697 0.00000 0.00000 0.01238 0.01225 -1.99473 D87 0.01138 0.00000 0.00000 0.01384 0.01385 0.02524 D88 0.63022 -0.00001 0.00000 -0.00121 -0.00089 0.62932 D89 -1.56385 -0.00005 0.00000 0.00133 0.00176 -1.56209 D90 2.66005 -0.00006 0.00000 -0.00060 -0.00045 2.65960 D91 -0.10162 -0.00005 0.00000 -0.34668 -0.34542 -0.44704 D92 1.98686 -0.00025 0.00000 -0.34008 -0.34275 1.64411 D93 -2.18220 -0.00013 0.00000 -0.33258 -0.32970 -2.51190 D94 0.10036 0.00009 0.00000 0.35750 0.35547 0.45583 D95 -1.98825 0.00029 0.00000 0.35150 0.35364 -1.63461 D96 2.18091 0.00014 0.00000 0.34540 0.34203 2.52294 Item Value Threshold Converged? Maximum Force 0.000892 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.610780 0.001800 NO RMS Displacement 0.081734 0.001200 NO Predicted change in Energy=-4.818460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.623784 1.054733 0.075593 2 6 0 -2.302995 0.402184 -1.101178 3 6 0 -2.294077 3.134596 -1.079420 4 6 0 -2.619159 2.465166 0.085072 5 1 0 -3.092037 0.511037 0.891890 6 1 0 -3.082327 3.000593 0.909824 7 6 0 -4.122931 1.079897 -2.301116 8 1 0 -3.819050 0.443245 -3.121503 9 6 0 -4.140318 2.462293 -2.285460 10 1 0 -3.825849 3.132520 -3.074522 11 1 0 -2.430559 4.214228 -1.121282 12 1 0 -2.439858 -0.676737 -1.157541 13 6 0 -1.297720 2.552004 -2.060823 14 1 0 -1.488234 2.943720 -3.069284 15 1 0 -0.297442 2.918971 -1.792118 16 6 0 -1.289702 0.993139 -2.060041 17 1 0 -1.452876 0.598667 -3.071973 18 1 0 -0.293033 0.636378 -1.765839 19 8 0 -5.163247 0.616028 -1.497977 20 8 0 -5.174951 2.887433 -1.459100 21 6 0 -6.003330 1.743986 -1.305777 22 1 0 -6.817125 1.751812 -2.056743 23 1 0 -6.418283 1.726608 -0.295003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383299 0.000000 3 C 2.401789 2.732513 0.000000 4 C 1.410473 2.400634 1.381975 0.000000 5 H 1.086833 2.146335 3.377256 2.166376 0.000000 6 H 2.166235 3.376864 2.143918 1.086932 2.489639 7 C 2.810129 2.282830 3.009823 3.142323 3.403179 8 H 3.467565 2.526227 3.706617 3.976182 4.079273 9 C 3.139375 3.003719 2.305457 2.816621 3.873222 10 H 3.960478 3.697013 2.515305 3.447390 4.810725 11 H 3.384118 3.814230 1.089029 2.133091 4.266618 12 H 2.133644 1.089027 3.814920 3.383459 2.456891 13 C 2.926523 2.559926 1.515021 2.521628 4.012932 14 H 3.840312 3.316124 2.155312 3.384961 4.917420 15 H 3.517897 3.291483 2.130958 3.019959 4.561995 16 C 2.518830 1.515061 2.560512 2.921615 3.492095 17 H 3.389129 2.155306 3.332990 3.848502 4.290307 18 H 2.999715 2.129922 3.273597 3.490157 3.861820 19 O 3.019513 2.895552 3.840639 3.521042 3.164237 20 O 3.496074 3.814801 2.916279 3.015767 3.938647 21 C 3.715452 3.941417 3.967820 3.729232 3.850393 22 H 4.755721 4.807490 4.829618 4.766462 4.910217 23 H 3.871302 4.397682 4.427958 3.888864 3.735002 6 7 8 9 10 6 H 0.000000 7 C 3.883563 0.000000 8 H 4.830568 1.081991 0.000000 9 C 3.408659 1.382594 2.208786 0.000000 10 H 4.055273 2.213521 2.689694 1.081995 0.000000 11 H 2.454201 3.752354 4.488775 2.710694 2.632882 12 H 4.267262 2.688171 2.648335 3.743965 4.483997 13 C 3.494394 3.194786 3.453840 2.852870 2.784963 14 H 4.286917 3.317460 3.418743 2.807080 2.345232 15 H 3.881074 4.275001 4.505353 3.901235 3.760295 16 C 4.007926 2.844790 2.797621 3.214847 3.469606 17 H 4.927379 2.820461 2.371790 3.363636 3.471516 18 H 4.530876 3.892473 3.782581 4.290171 4.519310 19 O 3.976667 1.393723 2.114842 2.252822 3.256818 20 O 3.162860 2.254534 3.252092 1.390713 2.118899 21 C 3.875591 2.228814 3.124078 2.224086 3.130162 22 H 4.930384 2.787448 3.440132 2.778919 3.448182 23 H 3.768720 3.116306 4.048720 3.113242 4.052533 11 12 13 14 15 11 H 0.000000 12 H 4.891108 0.000000 13 C 2.220146 3.541915 0.000000 14 H 2.509357 4.203339 1.098513 0.000000 15 H 2.584163 4.233409 1.098828 1.746354 0.000000 16 C 3.543760 2.219426 1.558886 2.205165 2.182932 17 H 4.222954 2.503166 2.205000 2.345321 2.890824 18 H 4.217283 2.589045 2.183125 2.907112 2.282748 19 O 4.533930 3.033807 4.359713 4.625243 5.391301 20 O 3.066952 4.502775 3.937957 4.023399 4.888967 21 C 4.347508 4.310476 4.833813 4.993536 5.845877 22 H 5.116692 5.085949 5.577109 5.553643 6.628616 23 H 4.772099 4.727357 5.479010 5.786481 6.413094 16 17 18 19 20 16 C 0.000000 17 H 1.098290 0.000000 18 H 1.098718 1.747182 0.000000 19 O 3.932236 4.030462 4.877617 0.000000 20 O 4.364017 4.657645 5.384651 2.271768 0.000000 21 C 4.832285 5.013765 5.834890 1.419496 1.420278 22 H 5.579247 5.579928 6.625148 2.082675 2.084118 23 H 5.473178 5.799921 6.393015 2.062922 2.061191 21 22 23 21 C 0.000000 22 H 1.107372 0.000000 23 H 1.092772 1.806498 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 0.796591 -0.685456 1.469730 2 6 0 1.087750 -1.362798 0.299281 3 6 0 1.116196 1.369388 0.268039 4 6 0 0.811258 0.724827 1.451851 5 1 0 0.341999 -1.209928 2.306079 6 1 0 0.369460 1.279374 2.275692 7 6 0 -0.752488 -0.694791 -0.874858 8 1 0 -0.470551 -1.349282 -1.689019 9 6 0 -0.759891 0.687741 -0.885556 10 1 0 -0.457584 1.340377 -1.693882 11 1 0 0.986393 2.448998 0.208211 12 1 0 0.942196 -2.441561 0.266678 13 6 0 2.087393 0.760745 -0.722728 14 1 0 1.878240 1.134451 -1.734325 15 1 0 3.095690 1.125398 -0.482333 16 6 0 2.084548 -0.797835 -0.691992 17 1 0 1.897168 -1.210420 -1.692444 18 1 0 3.084727 -1.156241 -0.412047 19 8 0 -1.778722 -1.135481 -0.041131 20 8 0 -1.773747 1.136277 -0.045917 21 6 0 -2.606642 0.002128 0.146920 22 1 0 -3.436129 0.001565 -0.586717 23 1 0 -3.000143 0.007198 1.166372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9690551 1.0034782 0.9298207 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.3161733800 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_endots_tsb3ylpopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005872 0.001703 0.001606 Ang= 0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490179306 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0093 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 0.000547616 -0.000059064 0.000272970 2 6 -0.000147514 -0.000097518 -0.000192280 3 6 -0.000056589 0.000009335 -0.000481588 4 6 0.000587922 0.000009473 0.000733078 5 1 -0.000054956 -0.000014980 -0.000059052 6 1 -0.000033526 -0.000019929 -0.000018911 7 6 0.001241186 -0.001525286 -0.000818724 8 1 0.000592233 -0.000292424 0.000143030 9 6 0.004113208 0.002032859 -0.000539102 10 1 -0.000642047 0.000054505 0.000189425 11 1 0.000145567 -0.000034591 -0.000176855 12 1 -0.000012970 0.000037327 -0.000211314 13 6 -0.000212787 -0.000391428 0.000050130 14 1 -0.000033417 -0.000053722 0.000059283 15 1 -0.000081996 -0.000060490 0.000084806 16 6 -0.000331359 0.000533504 -0.000033310 17 1 -0.000003621 0.000172793 0.000035622 18 1 -0.000059257 0.000049033 0.000124362 19 8 -0.004590441 -0.001384136 -0.000498374 20 8 -0.004817086 0.001227652 -0.001403801 21 6 0.001008686 -0.000238875 0.002613347 22 1 0.002030187 0.000173215 -0.000102486 23 1 0.000810960 -0.000127251 0.000229743 ------------------------------------------------------------------- Cartesian Forces: Max 0.004817086 RMS 0.001153729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002694095 RMS 0.000490487 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02696 0.00043 0.00210 0.00332 0.00397 Eigenvalues --- 0.00764 0.01042 0.01187 0.01222 0.01249 Eigenvalues --- 0.01545 0.01699 0.01911 0.02051 0.02799 Eigenvalues --- 0.02995 0.03267 0.03456 0.03502 0.03834 Eigenvalues --- 0.04002 0.05169 0.05515 0.05973 0.06247 Eigenvalues --- 0.06421 0.06905 0.07486 0.07907 0.08366 Eigenvalues --- 0.09078 0.09539 0.09837 0.10946 0.11550 Eigenvalues --- 0.11646 0.11986 0.13451 0.15925 0.18131 Eigenvalues --- 0.22055 0.22920 0.24431 0.25403 0.26610 Eigenvalues --- 0.27408 0.28671 0.28763 0.29885 0.30287 Eigenvalues --- 0.31557 0.32691 0.33001 0.33640 0.34660 Eigenvalues --- 0.35110 0.35149 0.35981 0.36068 0.37160 Eigenvalues --- 0.42233 0.45395 0.47483 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 0.50096 0.46936 -0.22323 0.20038 0.19777 R5 D63 D72 R10 D65 1 0.18312 -0.18013 -0.17496 0.16360 0.14425 RFO step: Lambda0=1.306167289D-05 Lambda=-1.14417043D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04216267 RMS(Int)= 0.00256027 Iteration 2 RMS(Cart)= 0.00309030 RMS(Int)= 0.00093638 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.00093638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61406 0.00022 0.00000 -0.00050 -0.00068 2.61338 R2 2.66541 0.00029 0.00000 0.00296 0.00264 2.66804 R3 2.05382 -0.00001 0.00000 0.00049 0.00049 2.05431 R4 4.31392 0.00013 0.00000 0.03251 0.03260 4.34652 R5 4.77388 0.00006 0.00000 -0.00364 -0.00371 4.77017 R6 2.05796 -0.00002 0.00000 -0.00025 -0.00025 2.05771 R7 2.86305 -0.00016 0.00000 -0.00053 -0.00048 2.86257 R8 2.61156 0.00056 0.00000 0.00146 0.00133 2.61289 R9 4.35668 0.00009 0.00000 0.00170 0.00174 4.35842 R10 4.75324 0.00014 0.00000 0.01188 0.01185 4.76508 R11 2.05797 -0.00005 0.00000 -0.00019 -0.00019 2.05778 R12 2.86298 -0.00026 0.00000 -0.00134 -0.00104 2.86194 R13 2.05400 -0.00001 0.00000 0.00034 0.00034 2.05435 R14 2.04467 -0.00002 0.00000 -0.00094 -0.00092 2.04375 R15 2.61272 0.00212 0.00000 0.00167 0.00144 2.61416 R16 2.63375 0.00269 0.00000 -0.00022 -0.00008 2.63368 R17 4.48203 -0.00026 0.00000 -0.02937 -0.02943 4.45260 R18 2.04467 -0.00045 0.00000 -0.00120 -0.00121 2.04346 R19 2.62807 0.00242 0.00000 0.00436 0.00429 2.63236 R20 2.07589 -0.00007 0.00000 -0.00027 -0.00027 2.07561 R21 2.07648 -0.00007 0.00000 -0.00020 -0.00020 2.07629 R22 2.94587 -0.00028 0.00000 -0.00337 -0.00271 2.94316 R23 2.07547 -0.00014 0.00000 0.00001 -0.00007 2.07540 R24 2.07628 -0.00004 0.00000 0.00006 0.00006 2.07634 R25 2.68246 -0.00061 0.00000 0.00262 0.00263 2.68509 R26 2.68394 -0.00045 0.00000 0.00142 0.00124 2.68518 R27 2.09263 -0.00142 0.00000 -0.00675 -0.00675 2.08588 R28 2.06504 -0.00009 0.00000 0.00250 0.00250 2.06754 A1 2.06767 0.00009 0.00000 0.00083 0.00095 2.06862 A2 2.09771 -0.00008 0.00000 -0.00061 -0.00066 2.09705 A3 2.09048 -0.00001 0.00000 -0.00021 -0.00030 2.09019 A4 1.69334 0.00032 0.00000 0.00607 0.00615 1.69949 A5 2.13353 0.00032 0.00000 0.00636 0.00636 2.13989 A6 2.07401 0.00013 0.00000 0.00324 0.00308 2.07709 A7 2.10539 -0.00027 0.00000 -0.00162 -0.00163 2.10376 A8 1.73830 -0.00013 0.00000 -0.00262 -0.00256 1.73574 A9 1.65563 -0.00005 0.00000 -0.00797 -0.00810 1.64753 A10 1.46992 -0.00009 0.00000 -0.00302 -0.00295 1.46697 A11 1.45945 -0.00005 0.00000 -0.00772 -0.00773 1.45173 A12 2.02387 0.00007 0.00000 0.00012 0.00028 2.02415 A13 1.68219 0.00035 0.00000 0.01322 0.01329 1.69548 A14 2.12317 0.00023 0.00000 0.01235 0.01238 2.13555 A15 2.07502 0.00017 0.00000 0.00244 0.00218 2.07720 A16 2.11095 -0.00033 0.00000 -0.00268 -0.00278 2.10817 A17 1.74023 -0.00009 0.00000 -0.00211 -0.00209 1.73815 A18 1.64652 -0.00012 0.00000 -0.00562 -0.00575 1.64076 A19 1.46460 -0.00010 0.00000 -0.00003 -0.00001 1.46459 A20 1.45692 0.00007 0.00000 -0.00740 -0.00737 1.44955 A21 2.02500 0.00009 0.00000 -0.00220 -0.00185 2.02315 A22 2.07088 -0.00006 0.00000 -0.00145 -0.00128 2.06960 A23 2.09012 0.00002 0.00000 0.00014 0.00003 2.09015 A24 2.09555 0.00003 0.00000 0.00060 0.00051 2.09606 A25 1.87644 -0.00021 0.00000 -0.00666 -0.00660 1.86983 A26 1.76539 0.00059 0.00000 0.01711 0.01789 1.78328 A27 2.21485 -0.00017 0.00000 0.00376 0.00395 2.21880 A28 2.03838 0.00008 0.00000 -0.00979 -0.00880 2.02957 A29 1.89322 -0.00007 0.00000 0.01084 0.00927 1.90249 A30 0.90925 -0.00005 0.00000 0.00367 0.00365 0.91290 A31 1.79856 0.00000 0.00000 0.01557 0.01544 1.81400 A32 1.86233 -0.00014 0.00000 0.00436 0.00441 1.86674 A33 1.76786 0.00089 0.00000 0.02006 0.02096 1.78882 A34 2.22362 0.00019 0.00000 -0.00287 -0.00251 2.22111 A35 1.89836 -0.00045 0.00000 0.00601 0.00400 1.90236 A36 2.04901 -0.00013 0.00000 -0.01855 -0.01772 2.03129 A37 1.92144 -0.00004 0.00000 0.00071 0.00075 1.92219 A38 1.88792 -0.00016 0.00000 -0.00142 -0.00137 1.88655 A39 1.96882 0.00028 0.00000 0.00087 0.00073 1.96955 A40 1.83722 0.00009 0.00000 0.00051 0.00049 1.83771 A41 1.93685 -0.00006 0.00000 -0.00006 0.00004 1.93689 A42 1.90620 -0.00013 0.00000 -0.00072 -0.00072 1.90548 A43 1.96809 0.00016 0.00000 0.00148 0.00140 1.96949 A44 1.92161 -0.00001 0.00000 0.00198 0.00189 1.92350 A45 1.88659 -0.00009 0.00000 -0.00191 -0.00191 1.88469 A46 1.93686 0.00002 0.00000 -0.00023 -0.00005 1.93681 A47 1.90657 -0.00009 0.00000 -0.00127 -0.00125 1.90533 A48 1.83886 -0.00001 0.00000 -0.00026 -0.00032 1.83854 A49 1.76297 0.00009 0.00000 0.00229 0.00231 1.76528 A50 1.82896 -0.00059 0.00000 0.02904 0.02233 1.85129 A51 1.82549 -0.00025 0.00000 0.03313 0.02608 1.85157 A52 1.85453 0.00206 0.00000 0.02579 0.02038 1.87491 A53 1.92699 -0.00127 0.00000 -0.01271 -0.01143 1.91557 A54 1.91488 -0.00031 0.00000 -0.00259 -0.00123 1.91365 A55 1.92808 -0.00152 0.00000 -0.01469 -0.01329 1.91478 A56 1.91148 -0.00012 0.00000 0.00100 0.00227 1.91375 A57 1.92658 0.00117 0.00000 0.00390 0.00378 1.93036 D1 -1.15929 -0.00005 0.00000 0.00426 0.00445 -1.15484 D2 -1.20894 0.00007 0.00000 0.00555 0.00565 -1.20329 D3 -2.99264 -0.00012 0.00000 0.00278 0.00287 -2.98978 D4 0.58451 0.00003 0.00000 -0.00176 -0.00170 0.58280 D5 1.73278 -0.00004 0.00000 0.00428 0.00438 1.73717 D6 1.68314 0.00008 0.00000 0.00557 0.00558 1.68872 D7 -0.10057 -0.00012 0.00000 0.00279 0.00280 -0.09776 D8 -2.80660 0.00004 0.00000 -0.00175 -0.00176 -2.80837 D9 -0.00071 0.00006 0.00000 0.00337 0.00341 0.00269 D10 2.89519 0.00001 0.00000 0.00023 0.00017 2.89536 D11 -2.89385 0.00007 0.00000 0.00342 0.00352 -2.89032 D12 0.00206 0.00001 0.00000 0.00028 0.00028 0.00234 D13 0.98790 -0.00001 0.00000 0.00183 0.00152 0.98942 D14 -0.99533 -0.00012 0.00000 -0.01518 -0.01412 -1.00946 D15 3.09808 0.00018 0.00000 0.00622 0.00576 3.10385 D16 1.11484 0.00007 0.00000 -0.01080 -0.00987 1.10497 D17 -1.13640 0.00022 0.00000 0.00399 0.00373 -1.13267 D18 -3.11963 0.00011 0.00000 -0.01302 -0.01191 -3.13154 D19 2.44158 -0.00027 0.00000 -0.00554 -0.00553 2.43605 D20 -1.73653 -0.00010 0.00000 -0.00203 -0.00215 -1.73868 D21 0.30555 0.00001 0.00000 -0.00005 0.00002 0.30557 D22 -0.56620 -0.00014 0.00000 0.00211 0.00210 -0.56410 D23 -2.73974 -0.00027 0.00000 -0.00018 -0.00031 -2.74006 D24 1.54330 -0.00021 0.00000 0.00014 0.00012 1.54342 D25 1.19873 0.00015 0.00000 0.00400 0.00401 1.20275 D26 -0.97481 0.00002 0.00000 0.00172 0.00160 -0.97321 D27 -2.97496 0.00009 0.00000 0.00204 0.00203 -2.97292 D28 1.59617 0.00014 0.00000 0.00432 0.00434 1.60052 D29 -0.57737 0.00001 0.00000 0.00204 0.00193 -0.57544 D30 -2.57752 0.00007 0.00000 0.00236 0.00236 -2.57515 D31 2.99904 -0.00001 0.00000 -0.00307 -0.00302 2.99602 D32 0.82550 -0.00014 0.00000 -0.00536 -0.00544 0.82006 D33 -1.17465 -0.00007 0.00000 -0.00504 -0.00500 -1.17965 D34 1.15652 -0.00006 0.00000 -0.00511 -0.00532 1.15120 D35 -1.73860 -0.00001 0.00000 -0.00189 -0.00200 -1.74060 D36 1.21567 -0.00006 0.00000 -0.00927 -0.00937 1.20630 D37 -1.67944 0.00000 0.00000 -0.00605 -0.00605 -1.68549 D38 2.98570 0.00009 0.00000 0.00099 0.00085 2.98655 D39 0.09058 0.00014 0.00000 0.00421 0.00417 0.09475 D40 -0.57075 -0.00007 0.00000 -0.00616 -0.00620 -0.57695 D41 2.81732 -0.00002 0.00000 -0.00294 -0.00288 2.81444 D42 -1.01307 0.00019 0.00000 0.00872 0.00892 -1.00415 D43 0.97192 0.00002 0.00000 0.02521 0.02389 0.99582 D44 -3.12178 -0.00006 0.00000 0.00315 0.00357 -3.11821 D45 -1.13678 -0.00023 0.00000 0.01964 0.01854 -1.11824 D46 1.11332 -0.00011 0.00000 0.00709 0.00714 1.12046 D47 3.09831 -0.00028 0.00000 0.02358 0.02211 3.12043 D48 2.70191 0.00016 0.00000 0.00812 0.00811 2.71002 D49 -1.58243 0.00016 0.00000 0.00833 0.00833 -1.57410 D50 0.52798 0.00006 0.00000 0.00701 0.00694 0.53492 D51 0.95472 -0.00011 0.00000 -0.00350 -0.00348 0.95124 D52 2.95356 -0.00012 0.00000 -0.00329 -0.00326 2.95030 D53 -1.21922 -0.00021 0.00000 -0.00461 -0.00464 -1.22386 D54 0.55208 -0.00007 0.00000 -0.00119 -0.00124 0.55083 D55 2.55092 -0.00007 0.00000 -0.00098 -0.00102 2.54990 D56 -1.62186 -0.00017 0.00000 -0.00230 -0.00241 -1.62427 D57 -0.84326 0.00003 0.00000 0.00222 0.00219 -0.84107 D58 1.15558 0.00002 0.00000 0.00243 0.00241 1.15799 D59 -3.01720 -0.00007 0.00000 0.00111 0.00103 -3.01617 D60 1.32602 -0.00031 0.00000 -0.02810 -0.02823 1.29779 D61 -2.41966 -0.00063 0.00000 -0.01541 -0.01677 -2.43643 D62 0.01433 -0.00007 0.00000 -0.00594 -0.00584 0.00849 D63 1.77381 0.00007 0.00000 0.00415 0.00440 1.77820 D64 -1.87994 -0.00083 0.00000 -0.03341 -0.03368 -1.91361 D65 -1.79560 0.00023 0.00000 0.02163 0.02158 -1.77402 D66 -0.03613 0.00037 0.00000 0.03172 0.03182 -0.00431 D67 2.59331 -0.00053 0.00000 -0.00584 -0.00626 2.58706 D68 1.91001 0.00048 0.00000 0.01542 0.01576 1.92577 D69 -2.61370 0.00062 0.00000 0.02550 0.02600 -2.58771 D70 0.01574 -0.00028 0.00000 -0.01206 -0.01207 0.00366 D71 2.23825 -0.00078 0.00000 -0.10129 -0.10170 2.13655 D72 -2.37451 -0.00048 0.00000 -0.11496 -0.11487 -2.48938 D73 0.26769 -0.00078 0.00000 -0.10536 -0.10589 0.16179 D74 -0.43359 -0.00002 0.00000 0.00035 0.00024 -0.43335 D75 0.30766 -0.00001 0.00000 0.01333 0.01352 0.32119 D76 -2.24987 0.00113 0.00000 0.10775 0.10847 -2.14140 D77 -0.29209 0.00121 0.00000 0.12373 0.12450 -0.16758 D78 2.39561 0.00054 0.00000 0.09476 0.09528 2.49089 D79 0.02334 0.00005 0.00000 -0.00441 -0.00439 0.01895 D80 2.18850 0.00017 0.00000 -0.00087 -0.00088 2.18762 D81 -2.07472 0.00012 0.00000 -0.00208 -0.00203 -2.07675 D82 -2.14214 -0.00006 0.00000 -0.00596 -0.00596 -2.14810 D83 0.02302 0.00006 0.00000 -0.00242 -0.00245 0.02057 D84 2.04299 0.00000 0.00000 -0.00363 -0.00360 2.03939 D85 2.12329 -0.00006 0.00000 -0.00612 -0.00615 2.11715 D86 -1.99473 0.00006 0.00000 -0.00259 -0.00264 -1.99737 D87 0.02524 0.00000 0.00000 -0.00380 -0.00379 0.02145 D88 0.62932 0.00005 0.00000 0.00164 0.00175 0.63107 D89 -1.56209 -0.00016 0.00000 -0.00156 -0.00142 -1.56351 D90 2.65960 -0.00006 0.00000 0.00022 0.00027 2.65987 D91 -0.44704 0.00094 0.00000 0.18307 0.18316 -0.26388 D92 1.64411 -0.00034 0.00000 0.17383 0.17292 1.81703 D93 -2.51190 0.00009 0.00000 0.16869 0.16943 -2.34247 D94 0.45583 -0.00100 0.00000 -0.18934 -0.18970 0.26613 D95 -1.63461 0.00012 0.00000 -0.18140 -0.18066 -1.81527 D96 2.52294 -0.00028 0.00000 -0.17740 -0.17828 2.34465 Item Value Threshold Converged? Maximum Force 0.002694 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.299815 0.001800 NO RMS Displacement 0.041934 0.001200 NO Predicted change in Energy=-7.228878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.643410 1.051221 0.072899 2 6 0 -2.309377 0.399176 -1.100038 3 6 0 -2.308682 3.132776 -1.079480 4 6 0 -2.641301 2.463047 0.083546 5 1 0 -3.119597 0.506219 0.884062 6 1 0 -3.113989 2.997133 0.903992 7 6 0 -4.121199 1.080132 -2.342604 8 1 0 -3.786736 0.438547 -3.146442 9 6 0 -4.129580 2.463372 -2.326716 10 1 0 -3.800240 3.129140 -3.112599 11 1 0 -2.444776 4.212218 -1.124728 12 1 0 -2.445441 -0.679418 -1.161771 13 6 0 -1.298471 2.551827 -2.046746 14 1 0 -1.473653 2.944459 -3.057470 15 1 0 -0.302911 2.919015 -1.761739 16 6 0 -1.288391 0.994409 -2.047627 17 1 0 -1.437641 0.600951 -3.062060 18 1 0 -0.294419 0.639914 -1.741670 19 8 0 -5.191480 0.611037 -1.583132 20 8 0 -5.202062 2.901480 -1.553252 21 6 0 -5.986257 1.748802 -1.278601 22 1 0 -6.889647 1.753398 -1.912827 23 1 0 -6.259627 1.733645 -0.219319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382939 0.000000 3 C 2.402684 2.733677 0.000000 4 C 1.411868 2.402208 1.382679 0.000000 5 H 1.087092 2.145826 3.378148 2.167664 0.000000 6 H 2.167657 3.378301 2.145013 1.087113 2.491001 7 C 2.831846 2.300080 3.015633 3.160499 3.426946 8 H 3.470838 2.524264 3.703491 3.980382 4.085905 9 C 3.156109 3.013102 2.306376 2.832726 3.893535 10 H 3.975349 3.704832 2.521574 3.464414 4.828695 11 H 3.386099 3.815525 1.088928 2.134982 4.269081 12 H 2.135114 1.088894 3.815534 3.385892 2.458792 13 C 2.924649 2.559706 1.514473 2.519765 4.011315 14 H 3.840819 3.317896 2.155268 3.385430 4.918315 15 H 3.511764 3.288364 2.129387 3.013478 4.555828 16 C 2.517128 1.514807 2.559475 2.920472 3.490909 17 H 3.388891 2.156424 3.331587 3.848510 4.290668 18 H 2.996596 2.128310 3.272631 3.487561 3.859272 19 O 3.070645 2.929980 3.863076 3.565272 3.223466 20 O 3.551693 3.851565 2.941021 3.070639 4.001804 21 C 3.672574 3.920819 3.934411 3.681619 3.799850 22 H 4.739905 4.844938 4.856171 4.747373 4.857091 23 H 3.691629 4.261567 4.278716 3.703517 3.547367 6 7 8 9 10 6 H 0.000000 7 C 3.902531 0.000000 8 H 4.837868 1.081505 0.000000 9 C 3.428381 1.383356 2.211201 0.000000 10 H 4.076931 2.212315 2.690840 1.081353 0.000000 11 H 2.457637 3.755473 4.486511 2.709576 2.638555 12 H 4.269820 2.701583 2.643451 3.751073 4.488466 13 C 3.493029 3.197063 3.444815 2.846294 2.779961 14 H 4.287966 3.316058 3.411431 2.796318 2.334557 15 H 3.874840 4.277641 4.495238 3.894895 3.755035 16 C 4.006965 2.849414 2.785337 3.210623 3.464192 17 H 4.927616 2.819347 2.356214 3.354978 3.460660 18 H 4.528354 3.898610 3.769643 4.286693 4.512923 19 O 4.024326 1.393682 2.108791 2.260905 3.258168 20 O 3.226026 2.260232 3.256907 1.392984 2.109147 21 C 3.817324 2.248925 3.169147 2.248645 3.169788 22 H 4.872057 2.881372 3.588691 2.879816 3.588392 23 H 3.571171 3.083553 4.044814 3.083946 4.045623 11 12 13 14 15 11 H 0.000000 12 H 4.891777 0.000000 13 C 2.218339 3.541139 0.000000 14 H 2.507147 4.203633 1.098368 0.000000 15 H 2.581810 4.230735 1.098724 1.746483 0.000000 16 C 3.541647 2.219280 1.557451 2.203814 2.181057 17 H 4.220050 2.503219 2.203667 2.343788 2.889959 18 H 4.214975 2.589173 2.180964 2.903937 2.279205 19 O 4.552254 3.063258 4.374600 4.630417 5.408952 20 O 3.082903 4.535973 3.950167 4.020641 4.903617 21 C 4.316733 4.295030 4.817700 4.995755 5.822649 22 H 5.140407 5.121880 5.649485 5.662317 6.690784 23 H 4.638554 4.610760 5.349952 5.694447 6.266309 16 17 18 19 20 16 C 0.000000 17 H 1.098252 0.000000 18 H 1.098753 1.746969 0.000000 19 O 3.949282 4.034680 4.899712 0.000000 20 O 4.381569 4.662596 5.406953 2.290662 0.000000 21 C 4.819798 5.018785 5.817309 1.420886 1.420936 22 H 5.654052 5.689749 6.690753 2.073032 2.072518 23 H 5.348118 5.711018 6.252800 2.064261 2.064379 21 22 23 21 C 0.000000 22 H 1.103802 0.000000 23 H 1.094093 1.807010 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 0.803485 -0.698677 1.469696 2 6 0 1.095366 -1.365818 0.294005 3 6 0 1.108882 1.367801 0.282560 4 6 0 0.812215 0.713151 1.463756 5 1 0 0.352165 -1.231977 2.302564 6 1 0 0.369492 1.258945 2.293165 7 6 0 -0.753797 -0.690510 -0.895501 8 1 0 -0.449146 -1.342936 -1.702459 9 6 0 -0.755504 0.692845 -0.895520 10 1 0 -0.449570 1.347903 -1.699653 11 1 0 0.976150 2.447294 0.229243 12 1 0 0.952534 -2.444384 0.249448 13 6 0 2.083725 0.770861 -0.710904 14 1 0 1.876720 1.152643 -1.719766 15 1 0 3.089846 1.136503 -0.463475 16 6 0 2.086855 -0.786495 -0.693908 17 1 0 1.902155 -1.190908 -1.698146 18 1 0 3.088883 -1.142229 -0.417049 19 8 0 -1.800260 -1.145638 -0.095424 20 8 0 -1.799672 1.145021 -0.091995 21 6 0 -2.579393 -0.000612 0.222042 22 1 0 -3.503378 0.001025 -0.381802 23 1 0 -2.817394 -0.002224 1.289934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9507936 0.9992593 0.9277782 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0101114802 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_endots_tsb3ylpopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003782 -0.001187 -0.000942 Ang= -0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490568194 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0093 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 0.000009046 0.000140506 -0.000119235 2 6 0.000084257 0.000172369 0.000121935 3 6 -0.000080145 -0.000106395 0.000087408 4 6 0.000057786 -0.000173419 -0.000072224 5 1 0.000028088 -0.000002966 0.000021711 6 1 0.000029994 0.000000450 0.000017959 7 6 -0.000731360 0.000157161 0.000181016 8 1 0.000152184 -0.000027500 0.000166610 9 6 -0.000756805 -0.000291309 0.000264770 10 1 0.000011727 0.000017899 0.000100300 11 1 -0.000055043 -0.000004290 0.000004142 12 1 -0.000051496 0.000011087 -0.000033147 13 6 0.000060570 0.000063684 -0.000014568 14 1 0.000011054 0.000028520 -0.000021592 15 1 0.000016515 -0.000003320 -0.000009863 16 6 -0.000055539 -0.000140526 0.000017775 17 1 -0.000051280 0.000041821 0.000007388 18 1 0.000003605 -0.000016309 -0.000018617 19 8 0.000769207 0.000252677 0.000071448 20 8 0.000928054 -0.000039917 0.000113801 21 6 0.000012097 -0.000073448 -0.000892770 22 1 -0.000482113 -0.000046432 0.000159546 23 1 0.000089597 0.000039658 -0.000153797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928054 RMS 0.000247061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000733876 RMS 0.000109769 Search for a saddle point. Step number 7 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02701 0.00043 0.00307 0.00354 0.00404 Eigenvalues --- 0.00762 0.01042 0.01187 0.01222 0.01253 Eigenvalues --- 0.01545 0.01699 0.01912 0.02051 0.02800 Eigenvalues --- 0.02997 0.03267 0.03457 0.03503 0.03834 Eigenvalues --- 0.04002 0.05170 0.05515 0.05977 0.06250 Eigenvalues --- 0.06421 0.06903 0.07487 0.07915 0.08371 Eigenvalues --- 0.09079 0.09606 0.09940 0.10951 0.11549 Eigenvalues --- 0.11654 0.12027 0.13460 0.15945 0.18144 Eigenvalues --- 0.22166 0.23202 0.24439 0.25795 0.26628 Eigenvalues --- 0.27445 0.28826 0.29376 0.29893 0.30288 Eigenvalues --- 0.31560 0.32704 0.33028 0.33651 0.34674 Eigenvalues --- 0.35111 0.35149 0.35981 0.36070 0.37423 Eigenvalues --- 0.42457 0.45399 0.47482 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.50155 -0.46920 0.22291 -0.20083 -0.19846 R5 D63 D72 R10 D65 1 -0.18238 0.17923 0.17607 -0.16338 -0.14552 RFO step: Lambda0=8.247995947D-07 Lambda=-2.63752722D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00851538 RMS(Int)= 0.00006127 Iteration 2 RMS(Cart)= 0.00007394 RMS(Int)= 0.00002014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61338 -0.00012 0.00000 -0.00017 -0.00017 2.61321 R2 2.66804 -0.00021 0.00000 -0.00111 -0.00110 2.66694 R3 2.05431 0.00001 0.00000 -0.00001 -0.00001 2.05430 R4 4.34652 0.00009 0.00000 0.00633 0.00632 4.35284 R5 4.77017 -0.00005 0.00000 -0.00802 -0.00803 4.76214 R6 2.05771 0.00000 0.00000 0.00010 0.00010 2.05781 R7 2.86257 -0.00007 0.00000 0.00008 0.00004 2.86261 R8 2.61289 -0.00009 0.00000 0.00030 0.00031 2.61320 R9 4.35842 0.00007 0.00000 -0.01239 -0.01239 4.34603 R10 4.76508 -0.00004 0.00000 -0.00128 -0.00128 4.76381 R11 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05776 R12 2.86194 0.00002 0.00000 0.00052 0.00053 2.86247 R13 2.05435 0.00000 0.00000 -0.00001 -0.00001 2.05433 R14 2.04375 -0.00006 0.00000 -0.00052 -0.00052 2.04323 R15 2.61416 -0.00022 0.00000 0.00016 0.00014 2.61431 R16 2.63368 -0.00070 0.00000 -0.00336 -0.00336 2.63031 R17 4.45260 -0.00006 0.00000 -0.02424 -0.02423 4.42837 R18 2.04346 -0.00005 0.00000 0.00039 0.00040 2.04386 R19 2.63236 -0.00073 0.00000 -0.00068 -0.00068 2.63168 R20 2.07561 0.00003 0.00000 -0.00010 -0.00010 2.07551 R21 2.07629 0.00001 0.00000 0.00000 0.00000 2.07629 R22 2.94316 -0.00003 0.00000 0.00034 0.00033 2.94349 R23 2.07540 -0.00004 0.00000 0.00009 0.00011 2.07550 R24 2.07634 0.00000 0.00000 -0.00002 -0.00002 2.07632 R25 2.68509 -0.00011 0.00000 0.00006 0.00007 2.68515 R26 2.68518 -0.00001 0.00000 -0.00061 -0.00060 2.68458 R27 2.08588 0.00030 0.00000 0.00105 0.00105 2.08693 R28 2.06754 -0.00017 0.00000 -0.00041 -0.00041 2.06713 A1 2.06862 0.00001 0.00000 0.00076 0.00073 2.06935 A2 2.09705 0.00000 0.00000 -0.00048 -0.00047 2.09658 A3 2.09019 -0.00002 0.00000 -0.00004 -0.00003 2.09016 A4 1.69949 0.00002 0.00000 -0.00229 -0.00227 1.69722 A5 2.13989 0.00001 0.00000 -0.00205 -0.00206 2.13784 A6 2.07709 0.00000 0.00000 -0.00024 -0.00025 2.07684 A7 2.10376 0.00004 0.00000 0.00254 0.00254 2.10630 A8 1.73574 -0.00003 0.00000 0.00082 0.00083 1.73657 A9 1.64753 0.00000 0.00000 -0.00335 -0.00337 1.64415 A10 1.46697 -0.00003 0.00000 -0.00201 -0.00199 1.46498 A11 1.45173 0.00000 0.00000 -0.00096 -0.00098 1.45074 A12 2.02415 -0.00003 0.00000 -0.00024 -0.00025 2.02390 A13 1.69548 0.00003 0.00000 0.00376 0.00378 1.69926 A14 2.13555 0.00002 0.00000 0.00447 0.00447 2.14002 A15 2.07720 0.00000 0.00000 -0.00036 -0.00036 2.07684 A16 2.10817 0.00002 0.00000 -0.00254 -0.00257 2.10560 A17 1.73815 -0.00002 0.00000 -0.00162 -0.00162 1.73653 A18 1.64076 0.00001 0.00000 0.00414 0.00412 1.64488 A19 1.46459 -0.00002 0.00000 0.00090 0.00091 1.46550 A20 1.44955 0.00001 0.00000 0.00108 0.00108 1.45063 A21 2.02315 -0.00003 0.00000 0.00028 0.00029 2.02344 A22 2.06960 0.00000 0.00000 -0.00101 -0.00102 2.06858 A23 2.09015 -0.00001 0.00000 0.00030 0.00031 2.09046 A24 2.09606 0.00001 0.00000 0.00074 0.00075 2.09681 A25 1.86983 -0.00001 0.00000 -0.00261 -0.00263 1.86721 A26 1.78328 -0.00003 0.00000 0.00118 0.00121 1.78449 A27 2.21880 0.00006 0.00000 0.00263 0.00258 2.22138 A28 2.02957 -0.00005 0.00000 0.00228 0.00231 2.03188 A29 1.90249 0.00004 0.00000 0.00022 0.00020 1.90269 A30 0.91290 -0.00001 0.00000 0.00313 0.00312 0.91602 A31 1.81400 0.00005 0.00000 0.00070 0.00060 1.81460 A32 1.86674 -0.00002 0.00000 0.00268 0.00264 1.86938 A33 1.78882 -0.00008 0.00000 -0.00281 -0.00278 1.78604 A34 2.22111 0.00005 0.00000 -0.00171 -0.00171 2.21940 A35 1.90236 0.00012 0.00000 -0.00067 -0.00069 1.90168 A36 2.03129 -0.00011 0.00000 -0.00069 -0.00070 2.03059 A37 1.92219 0.00001 0.00000 0.00054 0.00056 1.92275 A38 1.88655 0.00003 0.00000 -0.00098 -0.00095 1.88560 A39 1.96955 -0.00007 0.00000 -0.00003 -0.00011 1.96944 A40 1.83771 -0.00002 0.00000 0.00074 0.00072 1.83843 A41 1.93689 0.00003 0.00000 -0.00051 -0.00049 1.93641 A42 1.90548 0.00001 0.00000 0.00028 0.00030 1.90578 A43 1.96949 -0.00002 0.00000 -0.00060 -0.00066 1.96884 A44 1.92350 0.00002 0.00000 -0.00029 -0.00032 1.92318 A45 1.88469 0.00001 0.00000 0.00172 0.00175 1.88643 A46 1.93681 0.00000 0.00000 -0.00027 -0.00021 1.93659 A47 1.90533 0.00001 0.00000 0.00010 0.00012 1.90544 A48 1.83854 -0.00001 0.00000 -0.00059 -0.00060 1.83794 A49 1.76528 0.00000 0.00000 0.00762 0.00758 1.77286 A50 1.85129 -0.00004 0.00000 -0.00202 -0.00209 1.84920 A51 1.85157 -0.00010 0.00000 -0.00179 -0.00184 1.84973 A52 1.87491 -0.00012 0.00000 -0.00118 -0.00123 1.87368 A53 1.91557 0.00027 0.00000 0.00275 0.00276 1.91833 A54 1.91365 -0.00013 0.00000 -0.00206 -0.00205 1.91159 A55 1.91478 0.00034 0.00000 0.00318 0.00319 1.91797 A56 1.91375 -0.00019 0.00000 -0.00126 -0.00126 1.91250 A57 1.93036 -0.00018 0.00000 -0.00142 -0.00141 1.92894 D1 -1.15484 0.00000 0.00000 0.00178 0.00179 -1.15305 D2 -1.20329 -0.00001 0.00000 -0.00214 -0.00212 -1.20541 D3 -2.98978 0.00002 0.00000 0.00228 0.00227 -2.98751 D4 0.58280 0.00003 0.00000 -0.00302 -0.00304 0.57977 D5 1.73717 0.00001 0.00000 0.00286 0.00287 1.74004 D6 1.68872 -0.00001 0.00000 -0.00107 -0.00104 1.68768 D7 -0.09776 0.00003 0.00000 0.00335 0.00334 -0.09442 D8 -2.80837 0.00003 0.00000 -0.00194 -0.00196 -2.81033 D9 0.00269 0.00001 0.00000 -0.00129 -0.00128 0.00141 D10 2.89536 0.00001 0.00000 -0.00101 -0.00101 2.89435 D11 -2.89032 0.00000 0.00000 -0.00229 -0.00229 -2.89261 D12 0.00234 0.00000 0.00000 -0.00202 -0.00201 0.00033 D13 0.98942 -0.00001 0.00000 0.00828 0.00827 0.99768 D14 -1.00946 -0.00004 0.00000 0.00850 0.00851 -1.00094 D15 3.10385 -0.00001 0.00000 0.00761 0.00760 3.11144 D16 1.10497 -0.00004 0.00000 0.00783 0.00784 1.11282 D17 -1.13267 -0.00005 0.00000 0.00674 0.00672 -1.12595 D18 -3.13154 -0.00008 0.00000 0.00696 0.00696 -3.12458 D19 2.43605 0.00004 0.00000 -0.00376 -0.00379 2.43226 D20 -1.73868 0.00002 0.00000 -0.00596 -0.00597 -1.74465 D21 0.30557 -0.00001 0.00000 -0.00566 -0.00568 0.29989 D22 -0.56410 -0.00001 0.00000 0.01507 0.01508 -0.54902 D23 -2.74006 -0.00001 0.00000 0.01610 0.01609 -2.72397 D24 1.54342 -0.00001 0.00000 0.01600 0.01601 1.55942 D25 1.20275 0.00002 0.00000 0.01081 0.01081 1.21355 D26 -0.97321 0.00002 0.00000 0.01183 0.01182 -0.96139 D27 -2.97292 0.00002 0.00000 0.01174 0.01174 -2.96119 D28 1.60052 0.00001 0.00000 0.01268 0.01266 1.61317 D29 -0.57544 0.00002 0.00000 0.01370 0.01367 -0.56177 D30 -2.57515 0.00001 0.00000 0.01361 0.01359 -2.56157 D31 2.99602 -0.00001 0.00000 0.00996 0.00995 3.00597 D32 0.82006 -0.00001 0.00000 0.01098 0.01096 0.83102 D33 -1.17965 -0.00001 0.00000 0.01089 0.01088 -1.16877 D34 1.15120 0.00000 0.00000 0.00097 0.00096 1.15215 D35 -1.74060 0.00000 0.00000 0.00076 0.00075 -1.73985 D36 1.20630 0.00001 0.00000 -0.00285 -0.00286 1.20344 D37 -1.68549 0.00000 0.00000 -0.00306 -0.00307 -1.68856 D38 2.98655 -0.00001 0.00000 0.00125 0.00125 2.98780 D39 0.09475 -0.00001 0.00000 0.00104 0.00104 0.09579 D40 -0.57695 -0.00003 0.00000 -0.00572 -0.00570 -0.58265 D41 2.81444 -0.00004 0.00000 -0.00593 -0.00591 2.80853 D42 -1.00415 0.00002 0.00000 0.00860 0.00860 -0.99556 D43 0.99582 0.00011 0.00000 0.00765 0.00763 1.00345 D44 -3.11821 0.00001 0.00000 0.00835 0.00835 -3.10986 D45 -1.11824 0.00010 0.00000 0.00739 0.00738 -1.11086 D46 1.12046 0.00005 0.00000 0.00739 0.00739 1.12785 D47 3.12043 0.00014 0.00000 0.00644 0.00642 3.12685 D48 2.71002 0.00003 0.00000 0.01716 0.01715 2.72717 D49 -1.57410 0.00003 0.00000 0.01778 0.01778 -1.55633 D50 0.53492 0.00002 0.00000 0.01744 0.01744 0.55235 D51 0.95124 -0.00002 0.00000 0.01064 0.01063 0.96187 D52 2.95030 -0.00002 0.00000 0.01126 0.01126 2.96156 D53 -1.22386 -0.00002 0.00000 0.01092 0.01092 -1.21294 D54 0.55083 -0.00001 0.00000 0.01180 0.01180 0.56263 D55 2.54990 0.00000 0.00000 0.01242 0.01243 2.56232 D56 -1.62427 -0.00001 0.00000 0.01208 0.01209 -1.61218 D57 -0.84107 0.00001 0.00000 0.01028 0.01028 -0.83080 D58 1.15799 0.00001 0.00000 0.01090 0.01091 1.16890 D59 -3.01617 0.00001 0.00000 0.01056 0.01057 -3.00561 D60 1.29779 -0.00004 0.00000 -0.01925 -0.01927 1.27852 D61 -2.43643 0.00006 0.00000 -0.00867 -0.00866 -2.44510 D62 0.00849 0.00000 0.00000 -0.00978 -0.00977 -0.00128 D63 1.77820 -0.00005 0.00000 -0.00134 -0.00136 1.77685 D64 -1.91361 0.00005 0.00000 -0.00752 -0.00753 -1.92114 D65 -1.77402 0.00005 0.00000 0.00091 0.00094 -1.77308 D66 -0.00431 0.00000 0.00000 0.00935 0.00936 0.00505 D67 2.58706 0.00010 0.00000 0.00317 0.00318 2.59024 D68 1.92577 -0.00002 0.00000 -0.00956 -0.00955 1.91622 D69 -2.58771 -0.00007 0.00000 -0.00113 -0.00113 -2.58884 D70 0.00366 0.00003 0.00000 -0.00731 -0.00731 -0.00365 D71 2.13655 0.00017 0.00000 0.01401 0.01399 2.15053 D72 -2.48938 0.00007 0.00000 0.00689 0.00689 -2.48249 D73 0.16179 0.00017 0.00000 0.01630 0.01630 0.17809 D74 -0.43335 0.00002 0.00000 0.00767 0.00770 -0.42565 D75 0.32119 0.00006 0.00000 0.02191 0.02195 0.34313 D76 -2.14140 -0.00019 0.00000 -0.00624 -0.00622 -2.14762 D77 -0.16758 -0.00020 0.00000 -0.00481 -0.00481 -0.17240 D78 2.49089 -0.00007 0.00000 -0.01060 -0.01060 2.48029 D79 0.01895 -0.00001 0.00000 -0.02054 -0.02054 -0.00159 D80 2.18762 0.00000 0.00000 -0.02158 -0.02162 2.16600 D81 -2.07675 -0.00001 0.00000 -0.02240 -0.02240 -2.09916 D82 -2.14810 0.00000 0.00000 -0.02084 -0.02082 -2.16892 D83 0.02057 0.00000 0.00000 -0.02188 -0.02190 -0.00133 D84 2.03939 0.00000 0.00000 -0.02270 -0.02269 2.01670 D85 2.11715 -0.00001 0.00000 -0.02161 -0.02160 2.09554 D86 -1.99737 0.00000 0.00000 -0.02265 -0.02268 -2.02005 D87 0.02145 0.00000 0.00000 -0.02347 -0.02347 -0.00202 D88 0.63107 -0.00002 0.00000 -0.01167 -0.01170 0.61937 D89 -1.56351 0.00000 0.00000 -0.01048 -0.01046 -1.57398 D90 2.65987 -0.00001 0.00000 -0.01012 -0.01014 2.64972 D91 -0.26388 -0.00028 0.00000 -0.01923 -0.01923 -0.28311 D92 1.81703 0.00022 0.00000 -0.01456 -0.01457 1.80246 D93 -2.34247 0.00009 0.00000 -0.01588 -0.01588 -2.35834 D94 0.26613 0.00028 0.00000 0.01486 0.01486 0.28099 D95 -1.81527 -0.00017 0.00000 0.01046 0.01047 -1.80481 D96 2.34465 -0.00004 0.00000 0.01099 0.01099 2.35564 Item Value Threshold Converged? Maximum Force 0.000734 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.042892 0.001800 NO RMS Displacement 0.008516 0.001200 NO Predicted change in Energy=-1.296596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.636580 1.049951 0.074428 2 6 0 -2.302937 0.398315 -1.098741 3 6 0 -2.314436 3.131008 -1.080162 4 6 0 -2.641737 2.461190 0.084516 5 1 0 -3.106633 0.502848 0.887748 6 1 0 -3.115396 2.993448 0.905581 7 6 0 -4.124309 1.075848 -2.335397 8 1 0 -3.789771 0.427254 -3.133187 9 6 0 -4.127272 2.459243 -2.325767 10 1 0 -3.798949 3.118821 -3.117561 11 1 0 -2.454907 4.209862 -1.125871 12 1 0 -2.435940 -0.680779 -1.159358 13 6 0 -1.297032 2.554049 -2.042702 14 1 0 -1.461906 2.953680 -3.052358 15 1 0 -0.303464 2.916781 -1.745304 16 6 0 -1.291173 0.996476 -2.054381 17 1 0 -1.454425 0.610603 -3.069630 18 1 0 -0.294164 0.637173 -1.764368 19 8 0 -5.190132 0.614681 -1.568104 20 8 0 -5.198766 2.904030 -1.555400 21 6 0 -5.988745 1.755006 -1.283687 22 1 0 -6.886393 1.755470 -1.926984 23 1 0 -6.273817 1.747541 -0.227636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382849 0.000000 3 C 2.401594 2.732781 0.000000 4 C 1.411285 2.402153 1.382844 0.000000 5 H 1.087089 2.145459 3.377495 2.167121 0.000000 6 H 2.167317 3.378182 2.145609 1.087106 2.490679 7 C 2.832183 2.303425 3.012464 3.158033 3.428215 8 H 3.465024 2.520017 3.701596 3.975990 4.079254 9 C 3.157404 3.013506 2.299821 2.831304 3.898188 10 H 3.977451 3.703356 2.520898 3.467696 4.833748 11 H 3.385079 3.814672 1.088921 2.134899 4.268649 12 H 2.134926 1.088948 3.814545 3.385491 2.457935 13 C 2.922146 2.559316 1.514753 2.518315 4.008694 14 H 3.844584 3.324732 2.155878 3.387406 4.923021 15 H 3.498558 3.280032 2.128923 3.003884 4.540682 16 C 2.518889 1.514830 2.559764 2.923061 3.492232 17 H 3.387568 2.156257 3.324161 3.844869 4.289784 18 H 3.006404 2.129620 3.281592 3.500930 3.868041 19 O 3.067246 2.933089 3.852223 3.554584 3.222527 20 O 3.557913 3.856549 2.932019 3.069826 4.013934 21 C 3.684913 3.931920 3.928785 3.684174 3.819633 22 H 4.750191 4.851384 4.848918 4.749872 4.876306 23 H 3.715827 4.283354 4.279893 3.714666 3.581117 6 7 8 9 10 6 H 0.000000 7 C 3.898594 0.000000 8 H 4.832369 1.081231 0.000000 9 C 3.427956 1.383432 2.212423 0.000000 10 H 4.082725 2.211646 2.691628 1.081562 0.000000 11 H 2.458192 3.751253 4.485455 2.702078 2.638873 12 H 4.269143 2.705438 2.637536 3.752447 4.486570 13 C 3.491690 3.203786 3.453428 2.845940 2.780985 14 H 4.289626 3.335967 3.436323 2.806524 2.343778 15 H 3.865234 4.282067 4.503143 3.894584 3.760628 16 C 4.009621 2.848145 2.780436 3.202623 3.453062 17 H 4.923320 2.807817 2.343394 3.333904 3.433693 18 H 4.543128 3.897245 3.759920 4.281101 4.502580 19 O 4.010260 1.391903 2.108466 2.259676 3.256828 20 O 3.225656 2.259447 3.257162 1.392624 2.108547 21 C 3.818739 2.245767 3.165291 2.246544 3.165169 22 H 4.876109 2.873638 3.578848 2.875252 3.578898 23 H 3.579398 3.084511 4.044239 3.084854 4.044384 11 12 13 14 15 11 H 0.000000 12 H 4.890793 0.000000 13 C 2.218777 3.541401 0.000000 14 H 2.505074 4.212064 1.098313 0.000000 15 H 2.585433 4.222940 1.098725 1.746923 0.000000 16 C 3.541505 2.219176 1.557628 2.203578 2.181437 17 H 4.211156 2.506028 2.203710 2.343152 2.897759 18 H 4.223813 2.586549 2.181199 2.896333 2.279707 19 O 4.538982 3.070971 4.375229 4.644739 5.404682 20 O 3.068950 4.543227 3.947592 4.025850 4.899001 21 C 4.305721 4.309400 4.819414 5.005725 5.821102 22 H 5.128732 5.131383 5.647307 5.668089 6.687047 23 H 4.631838 4.636178 5.358480 5.708617 6.270211 16 17 18 19 20 16 C 0.000000 17 H 1.098308 0.000000 18 H 1.098742 1.746603 0.000000 19 O 3.947672 4.026178 4.899952 0.000000 20 O 4.376874 4.644652 5.407165 2.289401 0.000000 21 C 4.820427 5.005928 5.823131 1.420921 1.420617 22 H 5.647901 5.667684 6.688387 2.075451 2.074934 23 H 5.359835 5.709299 6.273014 2.062667 2.063045 21 22 23 21 C 0.000000 22 H 1.104357 0.000000 23 H 1.093876 1.806404 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 0.810755 -0.707930 1.465505 2 6 0 1.103726 -1.366773 0.285520 3 6 0 1.099913 1.366002 0.289561 4 6 0 0.809583 0.703352 1.468060 5 1 0 0.366448 -1.249359 2.296895 6 1 0 0.364718 1.241315 2.301420 7 6 0 -0.755796 -0.690854 -0.893920 8 1 0 -0.449506 -1.344643 -1.698785 9 6 0 -0.754862 0.692575 -0.891745 10 1 0 -0.451204 1.346984 -1.697548 11 1 0 0.960796 2.444979 0.242637 12 1 0 0.966002 -2.445805 0.235221 13 6 0 2.083428 0.781076 -0.702929 14 1 0 1.886282 1.175736 -1.708746 15 1 0 3.087223 1.142650 -0.440525 16 6 0 2.084870 -0.776548 -0.706297 17 1 0 1.887131 -1.167412 -1.713474 18 1 0 3.089994 -1.137044 -0.447450 19 8 0 -1.796845 -1.144949 -0.089304 20 8 0 -1.799136 1.144451 -0.088811 21 6 0 -2.582663 -0.000911 0.215135 22 1 0 -3.501093 -0.001418 -0.398125 23 1 0 -2.832667 -0.001920 1.280058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522465 0.9994774 0.9279171 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1446990924 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_endots_tsb3ylpopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002700 -0.000221 -0.000851 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490581821 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0093 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 0.000121086 -0.000137836 -0.000015979 2 6 0.000033268 0.000044539 -0.000025583 3 6 0.000029835 0.000010960 -0.000107434 4 6 -0.000050037 0.000041957 0.000019741 5 1 0.000008677 -0.000021188 0.000005201 6 1 -0.000012988 -0.000008521 -0.000011629 7 6 0.000360659 0.000098831 0.000022733 8 1 0.000066633 -0.000022919 -0.000066533 9 6 -0.000142694 -0.000050939 -0.000283793 10 1 0.000098933 -0.000042838 0.000105030 11 1 -0.000019864 0.000005589 -0.000017462 12 1 -0.000003398 0.000020186 -0.000016703 13 6 -0.000043132 0.000048109 -0.000042833 14 1 0.000002697 0.000021333 0.000007238 15 1 0.000006920 -0.000013903 -0.000014551 16 6 -0.000070513 0.000014006 0.000096828 17 1 -0.000056506 -0.000024366 0.000004896 18 1 -0.000020335 -0.000020531 0.000033355 19 8 -0.000274947 0.000089944 0.000100127 20 8 0.000055057 -0.000002341 0.000219803 21 6 -0.000101965 -0.000046582 0.000135401 22 1 0.000022458 -0.000029594 -0.000066274 23 1 -0.000009844 0.000026105 -0.000081580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360659 RMS 0.000089246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266654 RMS 0.000036265 Search for a saddle point. Step number 8 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02706 0.00040 0.00294 0.00364 0.00413 Eigenvalues --- 0.00763 0.01042 0.01186 0.01220 0.01249 Eigenvalues --- 0.01545 0.01699 0.01912 0.02052 0.02803 Eigenvalues --- 0.03002 0.03267 0.03457 0.03504 0.03833 Eigenvalues --- 0.04002 0.05172 0.05515 0.05978 0.06253 Eigenvalues --- 0.06422 0.06902 0.07487 0.07918 0.08372 Eigenvalues --- 0.09079 0.09603 0.09953 0.10951 0.11549 Eigenvalues --- 0.11655 0.12027 0.13461 0.15947 0.18144 Eigenvalues --- 0.22164 0.23177 0.24441 0.25781 0.26631 Eigenvalues --- 0.27446 0.28820 0.29330 0.29892 0.30289 Eigenvalues --- 0.31561 0.32707 0.33038 0.33651 0.34672 Eigenvalues --- 0.35111 0.35149 0.35981 0.36070 0.37410 Eigenvalues --- 0.42445 0.45400 0.47483 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.50145 -0.46930 0.22259 -0.20135 -0.19842 R5 D63 D72 R10 D65 1 -0.18171 0.17857 0.17636 -0.16363 -0.14668 RFO step: Lambda0=3.535987489D-09 Lambda=-9.79060168D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00729190 RMS(Int)= 0.00004604 Iteration 2 RMS(Cart)= 0.00005518 RMS(Int)= 0.00001335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61321 -0.00009 0.00000 -0.00003 -0.00003 2.61317 R2 2.66694 0.00006 0.00000 0.00047 0.00047 2.66741 R3 2.05430 0.00001 0.00000 -0.00004 -0.00004 2.05426 R4 4.35284 0.00004 0.00000 -0.00492 -0.00492 4.34792 R5 4.76214 0.00001 0.00000 -0.00349 -0.00349 4.75865 R6 2.05781 -0.00002 0.00000 0.00000 0.00000 2.05782 R7 2.86261 -0.00009 0.00000 -0.00044 -0.00045 2.86216 R8 2.61320 0.00004 0.00000 -0.00025 -0.00025 2.61295 R9 4.34603 0.00000 0.00000 0.00262 0.00262 4.34865 R10 4.76381 -0.00008 0.00000 -0.00314 -0.00313 4.76067 R11 2.05776 0.00001 0.00000 -0.00003 -0.00003 2.05773 R12 2.86247 -0.00003 0.00000 -0.00026 -0.00025 2.86222 R13 2.05433 -0.00001 0.00000 -0.00005 -0.00005 2.05428 R14 2.04323 0.00005 0.00000 0.00039 0.00038 2.04361 R15 2.61431 -0.00008 0.00000 -0.00023 -0.00024 2.61407 R16 2.63031 0.00027 0.00000 0.00232 0.00233 2.63264 R17 4.42837 -0.00008 0.00000 -0.02288 -0.02288 4.40550 R18 2.04386 -0.00004 0.00000 -0.00026 -0.00026 2.04360 R19 2.63168 0.00013 0.00000 0.00071 0.00071 2.63238 R20 2.07551 0.00000 0.00000 -0.00016 -0.00016 2.07535 R21 2.07629 0.00000 0.00000 0.00005 0.00005 2.07634 R22 2.94349 0.00003 0.00000 0.00013 0.00014 2.94363 R23 2.07550 0.00000 0.00000 0.00026 0.00027 2.07577 R24 2.07632 0.00000 0.00000 -0.00010 -0.00010 2.07622 R25 2.68515 -0.00004 0.00000 -0.00093 -0.00093 2.68422 R26 2.68458 0.00003 0.00000 0.00007 0.00006 2.68464 R27 2.08693 0.00002 0.00000 0.00026 0.00026 2.08719 R28 2.06713 -0.00008 0.00000 -0.00046 -0.00046 2.06667 A1 2.06935 -0.00001 0.00000 -0.00029 -0.00031 2.06905 A2 2.09658 -0.00001 0.00000 -0.00028 -0.00028 2.09630 A3 2.09016 0.00002 0.00000 0.00012 0.00013 2.09029 A4 1.69722 0.00001 0.00000 0.00058 0.00059 1.69781 A5 2.13784 0.00002 0.00000 0.00080 0.00080 2.13863 A6 2.07684 -0.00002 0.00000 -0.00032 -0.00032 2.07652 A7 2.10630 0.00001 0.00000 0.00151 0.00152 2.10782 A8 1.73657 0.00001 0.00000 0.00105 0.00105 1.73762 A9 1.64415 -0.00001 0.00000 -0.00263 -0.00265 1.64150 A10 1.46498 0.00000 0.00000 -0.00079 -0.00078 1.46419 A11 1.45074 -0.00001 0.00000 -0.00137 -0.00138 1.44936 A12 2.02390 0.00001 0.00000 -0.00078 -0.00078 2.02312 A13 1.69926 0.00000 0.00000 -0.00051 -0.00051 1.69875 A14 2.14002 0.00000 0.00000 -0.00006 -0.00006 2.13995 A15 2.07684 0.00001 0.00000 0.00035 0.00035 2.07719 A16 2.10560 -0.00001 0.00000 -0.00117 -0.00118 2.10442 A17 1.73653 -0.00001 0.00000 -0.00129 -0.00129 1.73523 A18 1.64488 0.00001 0.00000 0.00168 0.00167 1.64655 A19 1.46550 0.00000 0.00000 0.00020 0.00021 1.46571 A20 1.45063 0.00000 0.00000 0.00009 0.00008 1.45071 A21 2.02344 0.00000 0.00000 0.00086 0.00087 2.02431 A22 2.06858 -0.00001 0.00000 0.00020 0.00019 2.06877 A23 2.09046 0.00000 0.00000 -0.00024 -0.00023 2.09022 A24 2.09681 0.00001 0.00000 0.00025 0.00025 2.09706 A25 1.86721 0.00003 0.00000 0.00138 0.00138 1.86859 A26 1.78449 0.00006 0.00000 0.00260 0.00261 1.78710 A27 2.22138 0.00001 0.00000 -0.00063 -0.00066 2.22072 A28 2.03188 0.00002 0.00000 0.00024 0.00025 2.03213 A29 1.90269 -0.00006 0.00000 -0.00178 -0.00179 1.90090 A30 0.91602 -0.00002 0.00000 0.00205 0.00204 0.91806 A31 1.81460 -0.00001 0.00000 -0.00401 -0.00405 1.81055 A32 1.86938 -0.00001 0.00000 -0.00114 -0.00116 1.86823 A33 1.78604 0.00000 0.00000 -0.00429 -0.00428 1.78176 A34 2.21940 0.00000 0.00000 0.00137 0.00136 2.22076 A35 1.90168 0.00000 0.00000 0.00052 0.00050 1.90218 A36 2.03059 0.00003 0.00000 0.00260 0.00259 2.03318 A37 1.92275 0.00001 0.00000 0.00071 0.00072 1.92347 A38 1.88560 0.00002 0.00000 -0.00067 -0.00066 1.88495 A39 1.96944 -0.00003 0.00000 -0.00012 -0.00015 1.96929 A40 1.83843 -0.00001 0.00000 0.00023 0.00022 1.83865 A41 1.93641 0.00002 0.00000 0.00012 0.00014 1.93655 A42 1.90578 0.00000 0.00000 -0.00029 -0.00028 1.90550 A43 1.96884 0.00004 0.00000 0.00020 0.00016 1.96900 A44 1.92318 0.00000 0.00000 -0.00127 -0.00129 1.92189 A45 1.88643 -0.00004 0.00000 0.00059 0.00061 1.88704 A46 1.93659 -0.00002 0.00000 -0.00002 0.00002 1.93662 A47 1.90544 0.00001 0.00000 0.00050 0.00050 1.90594 A48 1.83794 0.00001 0.00000 0.00004 0.00003 1.83796 A49 1.77286 0.00002 0.00000 0.00835 0.00833 1.78119 A50 1.84920 0.00005 0.00000 -0.00121 -0.00126 1.84793 A51 1.84973 0.00005 0.00000 -0.00240 -0.00246 1.84726 A52 1.87368 -0.00005 0.00000 -0.00107 -0.00111 1.87257 A53 1.91833 -0.00002 0.00000 -0.00066 -0.00065 1.91768 A54 1.91159 0.00004 0.00000 0.00097 0.00098 1.91257 A55 1.91797 0.00001 0.00000 -0.00012 -0.00011 1.91787 A56 1.91250 0.00001 0.00000 -0.00031 -0.00030 1.91220 A57 1.92894 0.00002 0.00000 0.00113 0.00113 1.93008 D1 -1.15305 0.00003 0.00000 0.00244 0.00244 -1.15061 D2 -1.20541 0.00002 0.00000 0.00016 0.00017 -1.20524 D3 -2.98751 0.00002 0.00000 0.00094 0.00093 -2.98657 D4 0.57977 0.00003 0.00000 0.00002 0.00001 0.57978 D5 1.74004 0.00002 0.00000 0.00039 0.00040 1.74043 D6 1.68768 0.00000 0.00000 -0.00189 -0.00188 1.68581 D7 -0.09442 0.00000 0.00000 -0.00111 -0.00111 -0.09553 D8 -2.81033 0.00001 0.00000 -0.00203 -0.00203 -2.81236 D9 0.00141 -0.00002 0.00000 -0.00568 -0.00567 -0.00426 D10 2.89435 -0.00002 0.00000 -0.00467 -0.00467 2.88968 D11 -2.89261 0.00000 0.00000 -0.00358 -0.00358 -2.89619 D12 0.00033 0.00000 0.00000 -0.00258 -0.00258 -0.00225 D13 0.99768 0.00002 0.00000 0.00457 0.00458 1.00226 D14 -1.00094 0.00005 0.00000 0.00490 0.00491 -0.99604 D15 3.11144 0.00001 0.00000 0.00466 0.00467 3.11611 D16 1.11282 0.00004 0.00000 0.00499 0.00500 1.11781 D17 -1.12595 0.00001 0.00000 0.00344 0.00345 -1.12251 D18 -3.12458 0.00004 0.00000 0.00377 0.00377 -3.12081 D19 2.43226 0.00002 0.00000 -0.00351 -0.00354 2.42872 D20 -1.74465 0.00000 0.00000 -0.00423 -0.00425 -1.74891 D21 0.29989 0.00001 0.00000 -0.00463 -0.00465 0.29524 D22 -0.54902 -0.00003 0.00000 0.01075 0.01075 -0.53827 D23 -2.72397 -0.00003 0.00000 0.01160 0.01158 -2.71238 D24 1.55942 -0.00001 0.00000 0.01190 0.01190 1.57132 D25 1.21355 -0.00002 0.00000 0.01009 0.01009 1.22364 D26 -0.96139 -0.00002 0.00000 0.01094 0.01092 -0.95047 D27 -2.96119 0.00000 0.00000 0.01124 0.01124 -2.94995 D28 1.61317 -0.00001 0.00000 0.01121 0.01120 1.62438 D29 -0.56177 -0.00001 0.00000 0.01206 0.01204 -0.54973 D30 -2.56157 0.00001 0.00000 0.01236 0.01235 -2.54921 D31 3.00597 -0.00002 0.00000 0.00977 0.00977 3.01574 D32 0.83102 -0.00001 0.00000 0.01062 0.01060 0.84163 D33 -1.16877 0.00000 0.00000 0.01092 0.01092 -1.15785 D34 1.15215 0.00001 0.00000 0.00213 0.00213 1.15428 D35 -1.73985 0.00001 0.00000 0.00120 0.00120 -1.73866 D36 1.20344 0.00000 0.00000 -0.00011 -0.00011 1.20333 D37 -1.68856 0.00000 0.00000 -0.00104 -0.00105 -1.68961 D38 2.98780 0.00000 0.00000 0.00040 0.00040 2.98820 D39 0.09579 0.00000 0.00000 -0.00054 -0.00054 0.09526 D40 -0.58265 0.00001 0.00000 0.00073 0.00074 -0.58191 D41 2.80853 0.00001 0.00000 -0.00020 -0.00019 2.80834 D42 -0.99556 0.00001 0.00000 0.00459 0.00458 -0.99098 D43 1.00345 0.00001 0.00000 0.00285 0.00284 1.00628 D44 -3.10986 0.00000 0.00000 0.00469 0.00468 -3.10518 D45 -1.11086 0.00000 0.00000 0.00295 0.00293 -1.10793 D46 1.12785 0.00000 0.00000 0.00364 0.00362 1.13147 D47 3.12685 0.00000 0.00000 0.00190 0.00188 3.12873 D48 2.72717 0.00000 0.00000 0.01077 0.01076 2.73793 D49 -1.55633 0.00000 0.00000 0.01104 0.01104 -1.54529 D50 0.55235 0.00000 0.00000 0.01015 0.01014 0.56249 D51 0.96187 0.00000 0.00000 0.01056 0.01055 0.97242 D52 2.96156 0.00000 0.00000 0.01083 0.01083 2.97239 D53 -1.21294 0.00000 0.00000 0.00994 0.00993 -1.20302 D54 0.56263 0.00001 0.00000 0.01108 0.01108 0.57371 D55 2.56232 0.00001 0.00000 0.01136 0.01136 2.57368 D56 -1.61218 0.00000 0.00000 0.01046 0.01046 -1.60172 D57 -0.83080 0.00001 0.00000 0.01099 0.01099 -0.81981 D58 1.16890 0.00001 0.00000 0.01126 0.01127 1.18016 D59 -3.00561 0.00000 0.00000 0.01037 0.01037 -2.99524 D60 1.27852 0.00002 0.00000 -0.00449 -0.00449 1.27403 D61 -2.44510 -0.00006 0.00000 -0.00959 -0.00960 -2.45470 D62 -0.00128 0.00000 0.00000 -0.00530 -0.00529 -0.00658 D63 1.77685 -0.00006 0.00000 -0.00949 -0.00950 1.76735 D64 -1.92114 0.00001 0.00000 -0.00005 -0.00005 -1.92120 D65 -1.77308 0.00001 0.00000 -0.00673 -0.00672 -1.77980 D66 0.00505 -0.00005 0.00000 -0.01093 -0.01092 -0.00587 D67 2.59024 0.00001 0.00000 -0.00148 -0.00147 2.58877 D68 1.91622 0.00006 0.00000 -0.00245 -0.00244 1.91378 D69 -2.58884 0.00000 0.00000 -0.00665 -0.00664 -2.59548 D70 -0.00365 0.00007 0.00000 0.00280 0.00280 -0.00084 D71 2.15053 0.00000 0.00000 0.01068 0.01067 2.16120 D72 -2.48249 0.00001 0.00000 0.01257 0.01257 -2.46991 D73 0.17809 -0.00003 0.00000 0.00859 0.00859 0.18668 D74 -0.42565 -0.00001 0.00000 0.00622 0.00624 -0.41942 D75 0.34313 0.00001 0.00000 0.01255 0.01256 0.35569 D76 -2.14762 -0.00006 0.00000 -0.00980 -0.00978 -2.15740 D77 -0.17240 -0.00007 0.00000 -0.01289 -0.01288 -0.18528 D78 2.48029 -0.00002 0.00000 -0.00494 -0.00493 2.47536 D79 -0.00159 0.00000 0.00000 -0.01471 -0.01472 -0.01631 D80 2.16600 0.00001 0.00000 -0.01626 -0.01628 2.14973 D81 -2.09916 0.00001 0.00000 -0.01593 -0.01593 -2.11509 D82 -2.16892 0.00000 0.00000 -0.01566 -0.01566 -2.18458 D83 -0.00133 0.00001 0.00000 -0.01721 -0.01722 -0.01854 D84 2.01670 0.00001 0.00000 -0.01688 -0.01687 1.99982 D85 2.09554 0.00000 0.00000 -0.01584 -0.01584 2.07970 D86 -2.02005 0.00001 0.00000 -0.01738 -0.01740 -2.03745 D87 -0.00202 0.00001 0.00000 -0.01705 -0.01706 -0.01908 D88 0.61937 0.00002 0.00000 -0.00940 -0.00943 0.60994 D89 -1.57398 -0.00001 0.00000 -0.00871 -0.00871 -1.58269 D90 2.64972 -0.00002 0.00000 -0.00931 -0.00934 2.64039 D91 -0.28311 0.00000 0.00000 -0.01669 -0.01669 -0.29980 D92 1.80246 -0.00003 0.00000 -0.01784 -0.01785 1.78461 D93 -2.35834 0.00000 0.00000 -0.01624 -0.01623 -2.37457 D94 0.28099 0.00004 0.00000 0.01818 0.01818 0.29917 D95 -1.80481 0.00010 0.00000 0.01968 0.01969 -1.78512 D96 2.35564 0.00006 0.00000 0.01855 0.01854 2.37418 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.035735 0.001800 NO RMS Displacement 0.007295 0.001200 NO Predicted change in Energy=-4.936577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.630113 1.050191 0.076341 2 6 0 -2.299578 0.399009 -1.097938 3 6 0 -2.314705 3.131729 -1.079736 4 6 0 -2.640510 2.461657 0.085058 5 1 0 -3.095906 0.502039 0.891378 6 1 0 -3.116115 2.992716 0.905738 7 6 0 -4.124070 1.071742 -2.327752 8 1 0 -3.793601 0.419961 -3.124914 9 6 0 -4.127864 2.455038 -2.324765 10 1 0 -3.796331 3.112096 -3.117129 11 1 0 -2.458706 4.210051 -1.126645 12 1 0 -2.429682 -0.680519 -1.157143 13 6 0 -1.294837 2.556029 -2.040212 14 1 0 -1.452120 2.961713 -3.048571 15 1 0 -0.301551 2.912931 -1.734837 16 6 0 -1.295094 0.998453 -2.060052 17 1 0 -1.471303 0.618450 -3.075505 18 1 0 -0.296579 0.633362 -1.782935 19 8 0 -5.189969 0.615572 -1.555360 20 8 0 -5.196325 2.903655 -1.551734 21 6 0 -5.991954 1.756835 -1.287111 22 1 0 -6.879246 1.755254 -1.944844 23 1 0 -6.292727 1.754537 -0.235654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382832 0.000000 3 C 2.401832 2.732822 0.000000 4 C 1.411531 2.402131 1.382712 0.000000 5 H 1.087069 2.145258 3.377993 2.167404 0.000000 6 H 2.167372 3.377687 2.145621 1.087078 2.490801 7 C 2.830554 2.300822 3.012455 3.155070 3.427022 8 H 3.463947 2.518169 3.704534 3.975181 4.077268 9 C 3.159457 3.012473 2.301207 2.831875 3.901630 10 H 3.976150 3.698411 2.519240 3.465977 4.834369 11 H 3.385450 3.814471 1.088906 2.134985 4.269402 12 H 2.134716 1.088950 3.814766 3.385378 2.457384 13 C 2.920669 2.559320 1.514621 2.517244 4.007112 14 H 3.847942 3.330256 2.156217 3.388505 4.926990 15 H 3.488892 3.273768 2.128338 2.997733 4.529661 16 C 2.519747 1.514590 2.559588 2.924484 3.492891 17 H 3.385760 2.155217 3.318281 3.841044 4.288244 18 H 3.012646 2.129823 3.287728 3.510851 3.873684 19 O 3.066627 2.934364 3.850247 3.549470 3.222501 20 O 3.559692 3.856207 2.928913 3.067025 4.018497 21 C 3.695987 3.938670 3.931347 3.689416 3.835025 22 H 4.757881 4.850774 4.845423 4.752514 4.891662 23 H 3.742751 4.304211 4.293459 3.733840 3.613671 6 7 8 9 10 6 H 0.000000 7 C 3.893786 0.000000 8 H 4.829515 1.081432 0.000000 9 C 3.427665 1.383304 2.212127 0.000000 10 H 4.081716 2.212143 2.692148 1.081425 0.000000 11 H 2.458591 3.750344 4.487740 2.702158 2.637570 12 H 4.268410 2.704014 2.635043 3.752183 4.482545 13 C 3.490899 3.207857 3.461674 2.849072 2.779646 14 H 4.290268 3.351252 3.456713 2.817840 2.350030 15 H 3.860152 4.284060 4.510169 3.898507 3.763494 16 C 4.011124 2.842558 2.776890 3.196295 3.441088 17 H 4.918622 2.793166 2.331288 3.315717 3.409657 18 H 4.554701 3.890846 3.751747 4.276777 4.491376 19 O 4.001086 1.393134 2.109883 2.259134 3.257911 20 O 3.220928 2.260053 3.257494 1.392998 2.110425 21 C 3.821837 2.245279 3.161883 2.244781 3.163299 22 H 4.880398 2.864403 3.563254 2.864287 3.566461 23 H 3.595376 3.089686 4.046548 3.088967 4.046957 11 12 13 14 15 11 H 0.000000 12 H 4.890751 0.000000 13 C 2.219231 3.541600 0.000000 14 H 2.503071 4.218884 1.098228 0.000000 15 H 2.589544 4.216106 1.098749 1.747022 0.000000 16 C 3.541131 2.218440 1.557703 2.203683 2.181311 17 H 4.203882 2.507173 2.203902 2.343497 2.903507 18 H 4.230628 2.582252 2.181595 2.891077 2.280081 19 O 4.534741 3.075323 4.378642 4.658924 5.404322 20 O 3.062994 4.544923 3.947286 4.032737 4.898207 21 C 4.304400 4.318260 4.823772 5.016430 5.823890 22 H 5.122173 5.133428 5.642337 5.668109 6.682095 23 H 4.639303 4.658515 5.373800 5.727238 6.283599 16 17 18 19 20 16 C 0.000000 17 H 1.098452 0.000000 18 H 1.098688 1.746692 0.000000 19 O 3.946056 4.017377 4.898710 0.000000 20 O 4.371245 4.628156 5.405108 2.288095 0.000000 21 C 4.820069 4.993050 5.826261 1.420429 1.420650 22 H 5.636379 5.640617 6.679547 2.074664 2.074990 23 H 5.373679 5.709779 6.293242 2.062751 2.062678 21 22 23 21 C 0.000000 22 H 1.104492 0.000000 23 H 1.093632 1.807024 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 0.815419 -0.709252 1.465429 2 6 0 1.105765 -1.366785 0.284085 3 6 0 1.099397 1.366024 0.290106 4 6 0 0.809525 0.702265 1.467939 5 1 0 0.374659 -1.252240 2.297663 6 1 0 0.362365 1.238528 2.301130 7 6 0 -0.755620 -0.693918 -0.889063 8 1 0 -0.453116 -1.350339 -1.693487 9 6 0 -0.755184 0.689382 -0.892365 10 1 0 -0.447552 1.341799 -1.698092 11 1 0 0.957173 2.444569 0.242893 12 1 0 0.970587 -2.446157 0.234130 13 6 0 2.085868 0.782781 -0.700237 14 1 0 1.897190 1.184379 -1.704838 15 1 0 3.089593 1.137947 -0.428867 16 6 0 2.080316 -0.774862 -0.712841 17 1 0 1.870145 -1.158910 -1.720279 18 1 0 3.086195 -1.141820 -0.466538 19 8 0 -1.797276 -1.143237 -0.080431 20 8 0 -1.796678 1.144848 -0.087203 21 6 0 -2.586731 0.001739 0.208375 22 1 0 -3.494881 -0.000042 -0.420245 23 1 0 -2.853264 0.005151 1.269026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533509 0.9992704 0.9276327 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1606992553 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_endots_tsb3ylpopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 -0.000147 0.000104 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583611 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0093 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 0.000016642 0.000086169 -0.000039691 2 6 -0.000021922 -0.000023993 0.000031572 3 6 0.000018099 -0.000017851 0.000006271 4 6 0.000004385 -0.000066068 0.000025937 5 1 0.000001195 -0.000000013 0.000001424 6 1 0.000007310 -0.000000455 0.000005886 7 6 -0.000416609 -0.000048176 0.000057821 8 1 0.000073055 -0.000001083 0.000036594 9 6 0.000132993 0.000102554 0.000132246 10 1 -0.000091091 0.000015133 0.000024015 11 1 0.000012091 -0.000002296 0.000001889 12 1 -0.000022967 -0.000000355 -0.000023266 13 6 -0.000003302 -0.000026046 0.000017313 14 1 -0.000030714 -0.000011344 -0.000010174 15 1 0.000006950 0.000006990 -0.000027497 16 6 -0.000012251 0.000030075 -0.000066418 17 1 0.000054608 -0.000008812 0.000029778 18 1 0.000006672 0.000022498 0.000022492 19 8 0.000189371 -0.000077157 0.000009670 20 8 0.000015678 -0.000043179 -0.000106877 21 6 0.000068241 0.000058310 -0.000121779 22 1 -0.000033184 0.000026761 0.000018889 23 1 0.000024749 -0.000021661 -0.000026095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416609 RMS 0.000071712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177719 RMS 0.000027188 Search for a saddle point. Step number 9 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02712 0.00048 0.00308 0.00361 0.00419 Eigenvalues --- 0.00763 0.01042 0.01186 0.01220 0.01249 Eigenvalues --- 0.01545 0.01700 0.01912 0.02052 0.02804 Eigenvalues --- 0.03005 0.03267 0.03457 0.03505 0.03833 Eigenvalues --- 0.04001 0.05172 0.05515 0.05978 0.06254 Eigenvalues --- 0.06423 0.06903 0.07489 0.07920 0.08372 Eigenvalues --- 0.09080 0.09598 0.09962 0.10950 0.11549 Eigenvalues --- 0.11655 0.12024 0.13462 0.15945 0.18143 Eigenvalues --- 0.22157 0.23152 0.24440 0.25765 0.26629 Eigenvalues --- 0.27444 0.28809 0.29278 0.29890 0.30289 Eigenvalues --- 0.31560 0.32708 0.33041 0.33652 0.34673 Eigenvalues --- 0.35111 0.35149 0.35981 0.36070 0.37415 Eigenvalues --- 0.42424 0.45399 0.47483 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.50134 -0.46947 0.22272 -0.20167 -0.19831 R5 D63 D72 R10 D65 1 -0.18118 0.17889 0.17652 -0.16334 -0.14712 RFO step: Lambda0=1.074581396D-10 Lambda=-3.81762182D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00306915 RMS(Int)= 0.00000829 Iteration 2 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61317 -0.00001 0.00000 -0.00014 -0.00014 2.61303 R2 2.66741 -0.00006 0.00000 -0.00016 -0.00016 2.66724 R3 2.05426 0.00000 0.00000 0.00003 0.00003 2.05429 R4 4.34792 0.00001 0.00000 0.00291 0.00290 4.35083 R5 4.75865 -0.00002 0.00000 0.00003 0.00003 4.75868 R6 2.05782 0.00000 0.00000 -0.00002 -0.00002 2.05779 R7 2.86216 0.00002 0.00000 0.00014 0.00014 2.86230 R8 2.61295 0.00001 0.00000 0.00019 0.00019 2.61314 R9 4.34865 0.00001 0.00000 -0.00237 -0.00237 4.34628 R10 4.76067 0.00000 0.00000 -0.00022 -0.00022 4.76046 R11 2.05773 0.00000 0.00000 0.00002 0.00002 2.05776 R12 2.86222 -0.00001 0.00000 0.00003 0.00004 2.86225 R13 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R14 2.04361 0.00000 0.00000 -0.00007 -0.00007 2.04354 R15 2.61407 0.00008 0.00000 0.00018 0.00018 2.61425 R16 2.63264 -0.00018 0.00000 -0.00093 -0.00093 2.63171 R17 4.40550 0.00001 0.00000 0.00923 0.00923 4.41473 R18 2.04360 -0.00004 0.00000 0.00001 0.00001 2.04361 R19 2.63238 -0.00015 0.00000 -0.00007 -0.00007 2.63232 R20 2.07535 0.00001 0.00000 0.00010 0.00010 2.07545 R21 2.07634 0.00000 0.00000 -0.00004 -0.00004 2.07630 R22 2.94363 -0.00004 0.00000 -0.00014 -0.00014 2.94350 R23 2.07577 -0.00003 0.00000 -0.00015 -0.00015 2.07562 R24 2.07622 0.00000 0.00000 0.00006 0.00006 2.07628 R25 2.68422 0.00002 0.00000 0.00037 0.00037 2.68459 R26 2.68464 -0.00006 0.00000 -0.00027 -0.00027 2.68437 R27 2.08719 0.00002 0.00000 -0.00001 -0.00001 2.08718 R28 2.06667 -0.00003 0.00000 -0.00001 -0.00001 2.06666 A1 2.06905 0.00002 0.00000 0.00015 0.00014 2.06919 A2 2.09630 -0.00001 0.00000 0.00011 0.00011 2.09641 A3 2.09029 -0.00001 0.00000 -0.00006 -0.00005 2.09023 A4 1.69781 0.00001 0.00000 -0.00027 -0.00027 1.69754 A5 2.13863 0.00001 0.00000 -0.00016 -0.00016 2.13847 A6 2.07652 0.00002 0.00000 0.00031 0.00031 2.07683 A7 2.10782 -0.00001 0.00000 -0.00083 -0.00083 2.10699 A8 1.73762 -0.00002 0.00000 -0.00067 -0.00067 1.73696 A9 1.64150 0.00001 0.00000 0.00115 0.00114 1.64264 A10 1.46419 -0.00001 0.00000 0.00028 0.00028 1.46447 A11 1.44936 0.00000 0.00000 0.00029 0.00028 1.44964 A12 2.02312 0.00000 0.00000 0.00043 0.00043 2.02355 A13 1.69875 0.00001 0.00000 0.00030 0.00031 1.69906 A14 2.13995 0.00000 0.00000 0.00021 0.00021 2.14016 A15 2.07719 0.00001 0.00000 -0.00023 -0.00023 2.07696 A16 2.10442 0.00000 0.00000 0.00076 0.00075 2.10518 A17 1.73523 0.00000 0.00000 0.00055 0.00055 1.73578 A18 1.64655 -0.00001 0.00000 -0.00102 -0.00102 1.64553 A19 1.46571 -0.00001 0.00000 -0.00042 -0.00042 1.46529 A20 1.45071 0.00001 0.00000 -0.00015 -0.00015 1.45056 A21 2.02431 -0.00001 0.00000 -0.00046 -0.00046 2.02386 A22 2.06877 -0.00001 0.00000 -0.00008 -0.00009 2.06868 A23 2.09022 0.00000 0.00000 0.00006 0.00006 2.09029 A24 2.09706 0.00001 0.00000 -0.00013 -0.00013 2.09693 A25 1.86859 -0.00002 0.00000 -0.00092 -0.00092 1.86766 A26 1.78710 -0.00001 0.00000 -0.00145 -0.00144 1.78566 A27 2.22072 -0.00002 0.00000 0.00054 0.00053 2.22125 A28 2.03213 -0.00001 0.00000 0.00060 0.00060 2.03273 A29 1.90090 0.00005 0.00000 0.00085 0.00085 1.90175 A30 0.91806 0.00000 0.00000 -0.00066 -0.00066 0.91740 A31 1.81055 0.00002 0.00000 0.00343 0.00342 1.81397 A32 1.86823 0.00000 0.00000 0.00085 0.00085 1.86907 A33 1.78176 0.00004 0.00000 0.00199 0.00199 1.78376 A34 2.22076 0.00004 0.00000 -0.00035 -0.00035 2.22041 A35 1.90218 -0.00001 0.00000 -0.00060 -0.00060 1.90158 A36 2.03318 -0.00005 0.00000 -0.00108 -0.00108 2.03209 A37 1.92347 0.00000 0.00000 -0.00040 -0.00039 1.92307 A38 1.88495 0.00000 0.00000 0.00051 0.00051 1.88546 A39 1.96929 0.00001 0.00000 -0.00002 -0.00003 1.96926 A40 1.83865 0.00000 0.00000 -0.00015 -0.00015 1.83850 A41 1.93655 0.00000 0.00000 0.00001 0.00002 1.93656 A42 1.90550 -0.00001 0.00000 0.00006 0.00006 1.90556 A43 1.96900 -0.00001 0.00000 0.00011 0.00010 1.96910 A44 1.92189 0.00000 0.00000 0.00055 0.00054 1.92243 A45 1.88704 0.00001 0.00000 -0.00054 -0.00054 1.88650 A46 1.93662 0.00001 0.00000 0.00004 0.00005 1.93667 A47 1.90594 -0.00001 0.00000 -0.00026 -0.00026 1.90569 A48 1.83796 0.00000 0.00000 0.00007 0.00007 1.83804 A49 1.78119 0.00000 0.00000 -0.00446 -0.00446 1.77673 A50 1.84793 -0.00008 0.00000 -0.00025 -0.00025 1.84769 A51 1.84726 -0.00003 0.00000 0.00054 0.00054 1.84780 A52 1.87257 0.00006 0.00000 0.00025 0.00025 1.87282 A53 1.91768 0.00003 0.00000 0.00029 0.00029 1.91797 A54 1.91257 -0.00005 0.00000 -0.00055 -0.00055 1.91202 A55 1.91787 -0.00001 0.00000 0.00004 0.00004 1.91791 A56 1.91220 -0.00002 0.00000 0.00019 0.00019 1.91238 A57 1.93008 -0.00001 0.00000 -0.00021 -0.00021 1.92987 D1 -1.15061 -0.00002 0.00000 -0.00104 -0.00104 -1.15165 D2 -1.20524 0.00000 0.00000 0.00033 0.00034 -1.20490 D3 -2.98657 -0.00001 0.00000 -0.00017 -0.00017 -2.98675 D4 0.57978 -0.00001 0.00000 -0.00003 -0.00004 0.57974 D5 1.74043 -0.00001 0.00000 -0.00014 -0.00014 1.74029 D6 1.68581 0.00001 0.00000 0.00123 0.00123 1.68704 D7 -0.09553 0.00000 0.00000 0.00072 0.00072 -0.09481 D8 -2.81236 0.00000 0.00000 0.00086 0.00086 -2.81151 D9 -0.00426 0.00001 0.00000 0.00287 0.00287 -0.00139 D10 2.88968 0.00001 0.00000 0.00214 0.00214 2.89182 D11 -2.89619 0.00000 0.00000 0.00195 0.00195 -2.89423 D12 -0.00225 0.00000 0.00000 0.00122 0.00122 -0.00103 D13 1.00226 0.00000 0.00000 -0.00255 -0.00255 0.99971 D14 -0.99604 -0.00005 0.00000 -0.00251 -0.00251 -0.99855 D15 3.11611 0.00001 0.00000 -0.00247 -0.00247 3.11364 D16 1.11781 -0.00003 0.00000 -0.00244 -0.00244 1.11538 D17 -1.12251 0.00001 0.00000 -0.00189 -0.00188 -1.12439 D18 -3.12081 -0.00004 0.00000 -0.00185 -0.00185 -3.12265 D19 2.42872 -0.00002 0.00000 0.00182 0.00181 2.43053 D20 -1.74891 0.00000 0.00000 0.00234 0.00234 -1.74657 D21 0.29524 0.00000 0.00000 0.00268 0.00267 0.29791 D22 -0.53827 0.00000 0.00000 -0.00576 -0.00576 -0.54403 D23 -2.71238 -0.00001 0.00000 -0.00631 -0.00632 -2.71870 D24 1.57132 -0.00001 0.00000 -0.00639 -0.00639 1.56493 D25 1.22364 0.00001 0.00000 -0.00553 -0.00552 1.21812 D26 -0.95047 0.00000 0.00000 -0.00608 -0.00608 -0.95655 D27 -2.94995 0.00000 0.00000 -0.00615 -0.00615 -2.95611 D28 1.62438 0.00001 0.00000 -0.00598 -0.00598 1.61840 D29 -0.54973 0.00000 0.00000 -0.00653 -0.00654 -0.55627 D30 -2.54921 0.00000 0.00000 -0.00661 -0.00661 -2.55583 D31 3.01574 0.00000 0.00000 -0.00561 -0.00561 3.01013 D32 0.84163 -0.00002 0.00000 -0.00616 -0.00617 0.83546 D33 -1.15785 -0.00002 0.00000 -0.00624 -0.00624 -1.16410 D34 1.15428 0.00000 0.00000 -0.00097 -0.00097 1.15331 D35 -1.73866 -0.00001 0.00000 -0.00027 -0.00027 -1.73892 D36 1.20333 0.00001 0.00000 0.00041 0.00041 1.20373 D37 -1.68961 0.00001 0.00000 0.00111 0.00111 -1.68850 D38 2.98820 0.00000 0.00000 -0.00020 -0.00020 2.98800 D39 0.09526 0.00000 0.00000 0.00050 0.00050 0.09576 D40 -0.58191 0.00000 0.00000 -0.00013 -0.00012 -0.58203 D41 2.80834 -0.00001 0.00000 0.00058 0.00058 2.80892 D42 -0.99098 0.00001 0.00000 -0.00250 -0.00251 -0.99348 D43 1.00628 0.00001 0.00000 -0.00199 -0.00199 1.00430 D44 -3.10518 0.00000 0.00000 -0.00249 -0.00249 -3.10768 D45 -1.10793 0.00000 0.00000 -0.00197 -0.00197 -1.10990 D46 1.13147 0.00001 0.00000 -0.00188 -0.00189 1.12958 D47 3.12873 0.00001 0.00000 -0.00136 -0.00137 3.12736 D48 2.73793 0.00000 0.00000 -0.00600 -0.00601 2.73192 D49 -1.54529 0.00000 0.00000 -0.00611 -0.00611 -1.55140 D50 0.56249 -0.00001 0.00000 -0.00570 -0.00570 0.55679 D51 0.97242 -0.00001 0.00000 -0.00588 -0.00588 0.96654 D52 2.97239 -0.00001 0.00000 -0.00598 -0.00598 2.96641 D53 -1.20302 -0.00002 0.00000 -0.00558 -0.00558 -1.20859 D54 0.57371 -0.00001 0.00000 -0.00635 -0.00635 0.56736 D55 2.57368 -0.00001 0.00000 -0.00645 -0.00645 2.56723 D56 -1.60172 -0.00001 0.00000 -0.00604 -0.00604 -1.60777 D57 -0.81981 -0.00001 0.00000 -0.00589 -0.00589 -0.82570 D58 1.18016 0.00000 0.00000 -0.00599 -0.00599 1.17417 D59 -2.99524 -0.00001 0.00000 -0.00558 -0.00558 -3.00083 D60 1.27403 -0.00004 0.00000 0.00104 0.00104 1.27507 D61 -2.45470 0.00002 0.00000 0.00544 0.00545 -2.44925 D62 -0.00658 -0.00001 0.00000 0.00293 0.00293 -0.00364 D63 1.76735 0.00001 0.00000 0.00486 0.00486 1.77220 D64 -1.92120 -0.00004 0.00000 0.00051 0.00051 -1.92069 D65 -1.77980 0.00004 0.00000 0.00529 0.00530 -1.77450 D66 -0.00587 0.00006 0.00000 0.00722 0.00722 0.00135 D67 2.58877 0.00000 0.00000 0.00287 0.00287 2.59164 D68 1.91378 -0.00001 0.00000 0.00121 0.00122 1.91499 D69 -2.59548 0.00002 0.00000 0.00314 0.00314 -2.59235 D70 -0.00084 -0.00004 0.00000 -0.00121 -0.00121 -0.00205 D71 2.16120 0.00003 0.00000 -0.00183 -0.00183 2.15937 D72 -2.46991 0.00001 0.00000 -0.00400 -0.00400 -2.47391 D73 0.18668 0.00004 0.00000 -0.00045 -0.00045 0.18623 D74 -0.41942 0.00000 0.00000 -0.00357 -0.00356 -0.42298 D75 0.35569 -0.00001 0.00000 -0.00653 -0.00653 0.34916 D76 -2.15740 0.00001 0.00000 0.00061 0.00062 -2.15679 D77 -0.18528 0.00002 0.00000 0.00227 0.00227 -0.18301 D78 2.47536 -0.00001 0.00000 -0.00132 -0.00131 2.47405 D79 -0.01631 0.00001 0.00000 0.00800 0.00800 -0.00831 D80 2.14973 0.00002 0.00000 0.00884 0.00883 2.15856 D81 -2.11509 0.00001 0.00000 0.00880 0.00880 -2.10629 D82 -2.18458 0.00001 0.00000 0.00853 0.00853 -2.17604 D83 -0.01854 0.00001 0.00000 0.00937 0.00936 -0.00918 D84 1.99982 0.00001 0.00000 0.00933 0.00933 2.00915 D85 2.07970 0.00001 0.00000 0.00867 0.00867 2.08837 D86 -2.03745 0.00002 0.00000 0.00950 0.00950 -2.02795 D87 -0.01908 0.00001 0.00000 0.00947 0.00946 -0.00961 D88 0.60994 0.00000 0.00000 0.00535 0.00534 0.61528 D89 -1.58269 0.00000 0.00000 0.00478 0.00478 -1.57791 D90 2.64039 0.00001 0.00000 0.00502 0.00501 2.64540 D91 -0.29980 -0.00004 0.00000 0.00189 0.00189 -0.29791 D92 1.78461 0.00000 0.00000 0.00225 0.00225 1.78686 D93 -2.37457 -0.00002 0.00000 0.00182 0.00182 -2.37275 D94 0.29917 0.00002 0.00000 -0.00249 -0.00249 0.29669 D95 -1.78512 -0.00005 0.00000 -0.00301 -0.00301 -1.78813 D96 2.37418 -0.00002 0.00000 -0.00289 -0.00289 2.37129 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.016271 0.001800 NO RMS Displacement 0.003069 0.001200 NO Predicted change in Energy=-1.908699D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.631781 1.049968 0.075943 2 6 0 -2.300640 0.398554 -1.097949 3 6 0 -2.313991 3.131272 -1.079799 4 6 0 -2.639569 2.461360 0.085272 5 1 0 -3.099153 0.502367 0.890467 6 1 0 -3.113718 2.993002 0.906415 7 6 0 -4.124530 1.073976 -2.330056 8 1 0 -3.791357 0.423775 -3.127330 9 6 0 -4.127646 2.457356 -2.323295 10 1 0 -3.798268 3.116111 -3.115157 11 1 0 -2.456305 4.209863 -1.125988 12 1 0 -2.432427 -0.680713 -1.157950 13 6 0 -1.296446 2.554973 -2.042408 14 1 0 -1.458958 2.957320 -3.051330 15 1 0 -0.302650 2.915031 -1.742516 16 6 0 -1.293340 0.997420 -2.057590 17 1 0 -1.463583 0.613994 -3.072689 18 1 0 -0.295355 0.635521 -1.774325 19 8 0 -5.189889 0.615269 -1.559312 20 8 0 -5.196937 2.903589 -1.550096 21 6 0 -5.991639 1.755967 -1.286946 22 1 0 -6.880343 1.755929 -1.942762 23 1 0 -6.290361 1.750596 -0.234921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382758 0.000000 3 C 2.401782 2.732811 0.000000 4 C 1.411444 2.402094 1.382813 0.000000 5 H 1.087084 2.145274 3.377806 2.167305 0.000000 6 H 2.167331 3.377829 2.145630 1.087076 2.490728 7 C 2.831556 2.302359 3.012252 3.156541 3.427814 8 H 3.463769 2.518186 3.702098 3.974818 4.077747 9 C 3.158274 3.012987 2.299955 2.831181 3.899750 10 H 3.976526 3.700964 2.519125 3.466126 4.833782 11 H 3.385316 3.814589 1.088919 2.134946 4.269059 12 H 2.134829 1.088937 3.814625 3.385430 2.457685 13 C 2.921570 2.559405 1.514640 2.517888 4.008079 14 H 3.846212 3.327373 2.155986 3.387933 4.924917 15 H 3.494297 3.277208 2.128720 3.001303 4.535855 16 C 2.519157 1.514663 2.559518 2.923578 3.492432 17 H 3.386539 2.155615 3.321369 3.842970 4.288841 18 H 3.009012 2.129509 3.284210 3.505301 3.870418 19 O 3.067073 2.933868 3.851103 3.552019 3.222630 20 O 3.558080 3.855927 2.929914 3.067592 4.015335 21 C 3.693852 3.937228 3.931853 3.690113 3.831334 22 H 4.756451 4.850758 4.846426 4.753390 4.888354 23 H 3.738011 4.300083 4.293205 3.733094 3.606714 6 7 8 9 10 6 H 0.000000 7 C 3.896042 0.000000 8 H 4.830240 1.081394 0.000000 9 C 3.427243 1.383399 2.212467 0.000000 10 H 4.081275 2.212046 2.692372 1.081432 0.000000 11 H 2.458374 3.750538 4.485776 2.701519 2.637034 12 H 4.268716 2.704807 2.635345 3.752236 4.484647 13 C 3.491403 3.205332 3.455957 2.846774 2.779349 14 H 4.289901 3.342529 3.444519 2.811032 2.345562 15 H 3.863291 4.282693 4.505013 3.895814 3.760841 16 C 4.010168 2.845301 2.777319 3.199266 3.447023 17 H 4.920964 2.800665 2.336172 3.325177 3.422447 18 H 4.548324 3.894055 3.754663 4.278658 4.496839 19 O 4.005485 1.392640 2.109797 2.259494 3.257526 20 O 3.222149 2.259618 3.257729 1.392962 2.109706 21 C 3.824071 2.244835 3.162750 2.245091 3.162788 22 H 4.882174 2.865233 3.566465 2.866033 3.567043 23 H 3.596844 3.088403 4.046172 3.088390 4.046100 11 12 13 14 15 11 H 0.000000 12 H 4.890738 0.000000 13 C 2.218954 3.541523 0.000000 14 H 2.504098 4.215189 1.098279 0.000000 15 H 2.587456 4.219839 1.098730 1.746949 0.000000 16 C 3.541209 2.218783 1.557631 2.203669 2.181278 17 H 4.207780 2.506222 2.203818 2.343428 2.900327 18 H 4.226816 2.584467 2.181364 2.894040 2.279744 19 O 4.536667 3.073151 4.376612 4.650932 5.404403 20 O 3.065498 4.543513 3.946863 4.028533 4.898081 21 C 4.306518 4.315326 4.822237 5.010140 5.823708 22 H 5.124550 5.131970 5.641658 5.662480 6.682040 23 H 4.641334 4.652624 5.371519 5.721084 6.283426 16 17 18 19 20 16 C 0.000000 17 H 1.098373 0.000000 18 H 1.098720 1.746703 0.000000 19 O 3.946823 4.021898 4.899297 0.000000 20 O 4.373682 4.636643 5.405545 2.288349 0.000000 21 C 4.821131 4.999627 5.825856 1.420626 1.420505 22 H 5.639426 5.649959 6.681748 2.075036 2.074889 23 H 5.372115 5.713369 6.289139 2.062528 2.062681 21 22 23 21 C 0.000000 22 H 1.104486 0.000000 23 H 1.093627 1.806883 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 0.814240 -0.708707 1.465460 2 6 0 1.105182 -1.366841 0.284684 3 6 0 1.099927 1.365961 0.289580 4 6 0 0.810633 0.702730 1.467972 5 1 0 0.372146 -1.250939 2.297499 6 1 0 0.364942 1.239775 2.301445 7 6 0 -0.756012 -0.692184 -0.890754 8 1 0 -0.450769 -1.347260 -1.695188 9 6 0 -0.755110 0.691215 -0.890820 10 1 0 -0.449892 1.345112 -1.696274 11 1 0 0.959144 2.444720 0.242651 12 1 0 0.968549 -2.446002 0.234409 13 6 0 2.083994 0.781985 -0.702750 14 1 0 1.889811 1.179840 -1.707848 15 1 0 3.088015 1.140623 -0.437179 16 6 0 2.082330 -0.775627 -0.710228 17 1 0 1.878063 -1.163539 -1.717315 18 1 0 3.088015 -1.139028 -0.457798 19 8 0 -1.796956 -1.144001 -0.083447 20 8 0 -1.797421 1.144346 -0.085461 21 6 0 -2.586276 0.000346 0.209164 22 1 0 -3.495866 -0.000332 -0.417362 23 1 0 -2.850588 0.001012 1.270371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532038 0.9992482 0.9276164 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1564814329 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_endots_tsb3ylpopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000014 -0.000062 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490585837 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0093 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 0.000024024 -0.000003851 -0.000004902 2 6 0.000011973 0.000016347 0.000000369 3 6 0.000001258 0.000000349 0.000011101 4 6 0.000003943 -0.000009891 -0.000009221 5 1 0.000003596 -0.000000098 0.000001413 6 1 0.000003385 0.000001209 0.000000784 7 6 0.000028063 0.000014777 0.000009833 8 1 -0.000009580 0.000008357 0.000008302 9 6 -0.000063447 -0.000026063 -0.000015003 10 1 0.000022621 -0.000001606 0.000016704 11 1 -0.000003170 -0.000000054 -0.000004999 12 1 -0.000004332 0.000002740 -0.000010560 13 6 -0.000005162 0.000003067 -0.000003939 14 1 -0.000013301 -0.000001631 -0.000000034 15 1 0.000002921 0.000007218 -0.000014243 16 6 -0.000020669 -0.000018805 0.000002304 17 1 0.000012675 -0.000010506 0.000008765 18 1 -0.000003305 0.000003011 0.000009843 19 8 -0.000000391 0.000012190 -0.000006833 20 8 0.000020797 0.000006136 0.000032720 21 6 -0.000005166 -0.000000837 -0.000013985 22 1 -0.000006106 -0.000008560 -0.000006050 23 1 -0.000000629 0.000006500 -0.000012370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063447 RMS 0.000013543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022994 RMS 0.000006317 Search for a saddle point. Step number 10 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02717 0.00021 0.00239 0.00372 0.00443 Eigenvalues --- 0.00767 0.01041 0.01184 0.01217 0.01244 Eigenvalues --- 0.01546 0.01700 0.01912 0.02053 0.02803 Eigenvalues --- 0.03009 0.03264 0.03457 0.03504 0.03832 Eigenvalues --- 0.03999 0.05171 0.05513 0.05978 0.06253 Eigenvalues --- 0.06419 0.06900 0.07485 0.07922 0.08374 Eigenvalues --- 0.09079 0.09599 0.09977 0.10949 0.11549 Eigenvalues --- 0.11655 0.12025 0.13461 0.15946 0.18144 Eigenvalues --- 0.22154 0.23155 0.24440 0.25776 0.26628 Eigenvalues --- 0.27444 0.28810 0.29285 0.29890 0.30289 Eigenvalues --- 0.31560 0.32707 0.33040 0.33654 0.34673 Eigenvalues --- 0.35111 0.35149 0.35981 0.36070 0.37416 Eigenvalues --- 0.42427 0.45400 0.47482 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.50034 -0.47039 0.22212 -0.20289 -0.19727 R5 D63 D72 R10 D65 1 -0.18036 0.17809 0.17713 -0.16262 -0.14880 RFO step: Lambda0=4.606236930D-09 Lambda=-2.12026055D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00629522 RMS(Int)= 0.00003408 Iteration 2 RMS(Cart)= 0.00003795 RMS(Int)= 0.00001175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61303 -0.00001 0.00000 0.00019 0.00019 2.61322 R2 2.66724 -0.00001 0.00000 0.00000 0.00001 2.66725 R3 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05428 R4 4.35083 0.00002 0.00000 -0.00598 -0.00598 4.34484 R5 4.75868 0.00000 0.00000 0.00248 0.00247 4.76115 R6 2.05779 0.00000 0.00000 -0.00004 -0.00004 2.05775 R7 2.86230 -0.00002 0.00000 -0.00008 -0.00010 2.86219 R8 2.61314 -0.00001 0.00000 -0.00019 -0.00018 2.61295 R9 4.34628 0.00001 0.00000 0.00597 0.00597 4.35225 R10 4.76046 -0.00001 0.00000 -0.00279 -0.00279 4.75767 R11 2.05776 0.00000 0.00000 0.00003 0.00003 2.05779 R12 2.86225 0.00000 0.00000 -0.00007 -0.00006 2.86219 R13 2.05428 0.00000 0.00000 0.00003 0.00003 2.05430 R14 2.04354 -0.00001 0.00000 0.00005 0.00005 2.04358 R15 2.61425 -0.00002 0.00000 -0.00011 -0.00012 2.61413 R16 2.63171 -0.00001 0.00000 0.00101 0.00101 2.63272 R17 4.41473 -0.00001 0.00000 0.01757 0.01758 4.43231 R18 2.04361 0.00000 0.00000 -0.00008 -0.00008 2.04353 R19 2.63232 0.00000 0.00000 -0.00093 -0.00093 2.63139 R20 2.07545 0.00000 0.00000 0.00016 0.00016 2.07560 R21 2.07630 0.00000 0.00000 -0.00002 -0.00002 2.07628 R22 2.94350 0.00000 0.00000 0.00009 0.00009 2.94359 R23 2.07562 -0.00001 0.00000 -0.00012 -0.00011 2.07552 R24 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R25 2.68459 -0.00001 0.00000 -0.00053 -0.00053 2.68407 R26 2.68437 0.00000 0.00000 0.00066 0.00066 2.68503 R27 2.08718 0.00001 0.00000 -0.00006 -0.00006 2.08712 R28 2.06666 -0.00001 0.00000 0.00003 0.00003 2.06668 A1 2.06919 0.00000 0.00000 -0.00065 -0.00067 2.06852 A2 2.09641 0.00000 0.00000 0.00060 0.00061 2.09702 A3 2.09023 0.00000 0.00000 0.00010 0.00010 2.09034 A4 1.69754 0.00001 0.00000 0.00205 0.00206 1.69960 A5 2.13847 0.00000 0.00000 0.00220 0.00219 2.14067 A6 2.07683 0.00000 0.00000 0.00010 0.00010 2.07692 A7 2.10699 0.00000 0.00000 -0.00191 -0.00191 2.10508 A8 1.73696 0.00000 0.00000 -0.00125 -0.00124 1.73571 A9 1.64264 0.00000 0.00000 0.00290 0.00288 1.64553 A10 1.46447 0.00000 0.00000 0.00094 0.00095 1.46542 A11 1.44964 0.00000 0.00000 0.00074 0.00072 1.45036 A12 2.02355 0.00000 0.00000 0.00025 0.00024 2.02379 A13 1.69906 0.00001 0.00000 -0.00168 -0.00167 1.69739 A14 2.14016 0.00001 0.00000 -0.00175 -0.00176 2.13840 A15 2.07696 0.00000 0.00000 -0.00006 -0.00006 2.07690 A16 2.10518 0.00000 0.00000 0.00189 0.00188 2.10706 A17 1.73578 0.00000 0.00000 0.00101 0.00101 1.73680 A18 1.64553 0.00000 0.00000 -0.00297 -0.00299 1.64254 A19 1.46529 0.00000 0.00000 -0.00103 -0.00103 1.46425 A20 1.45056 0.00000 0.00000 -0.00103 -0.00103 1.44953 A21 2.02386 0.00000 0.00000 -0.00029 -0.00029 2.02357 A22 2.06868 0.00000 0.00000 0.00061 0.00060 2.06928 A23 2.09029 0.00000 0.00000 -0.00009 -0.00009 2.09020 A24 2.09693 0.00000 0.00000 -0.00056 -0.00056 2.09637 A25 1.86766 0.00000 0.00000 0.00208 0.00207 1.86973 A26 1.78566 0.00002 0.00000 -0.00131 -0.00130 1.78436 A27 2.22125 0.00001 0.00000 -0.00114 -0.00116 2.22009 A28 2.03273 -0.00001 0.00000 -0.00126 -0.00124 2.03149 A29 1.90175 -0.00001 0.00000 -0.00053 -0.00053 1.90122 A30 0.91740 -0.00001 0.00000 -0.00176 -0.00176 0.91564 A31 1.81397 0.00000 0.00000 0.00144 0.00138 1.81535 A32 1.86907 0.00000 0.00000 -0.00206 -0.00208 1.86700 A33 1.78376 0.00001 0.00000 0.00190 0.00192 1.78567 A34 2.22041 0.00000 0.00000 0.00082 0.00082 2.22122 A35 1.90158 0.00001 0.00000 0.00071 0.00071 1.90229 A36 2.03209 0.00000 0.00000 0.00119 0.00118 2.03327 A37 1.92307 0.00000 0.00000 -0.00064 -0.00063 1.92244 A38 1.88546 0.00000 0.00000 0.00101 0.00103 1.88649 A39 1.96926 0.00000 0.00000 -0.00013 -0.00018 1.96908 A40 1.83850 0.00000 0.00000 -0.00053 -0.00054 1.83796 A41 1.93656 0.00000 0.00000 0.00021 0.00023 1.93679 A42 1.90556 0.00000 0.00000 0.00009 0.00010 1.90566 A43 1.96910 0.00000 0.00000 0.00015 0.00011 1.96921 A44 1.92243 0.00000 0.00000 0.00059 0.00057 1.92300 A45 1.88650 0.00000 0.00000 -0.00107 -0.00105 1.88545 A46 1.93667 0.00000 0.00000 -0.00010 -0.00006 1.93661 A47 1.90569 0.00000 0.00000 -0.00008 -0.00007 1.90561 A48 1.83804 0.00000 0.00000 0.00049 0.00048 1.83852 A49 1.77673 0.00000 0.00000 -0.00713 -0.00715 1.76957 A50 1.84769 0.00000 0.00000 0.00061 0.00060 1.84829 A51 1.84780 -0.00001 0.00000 -0.00021 -0.00022 1.84758 A52 1.87282 0.00000 0.00000 0.00016 0.00016 1.87298 A53 1.91797 0.00000 0.00000 -0.00037 -0.00037 1.91760 A54 1.91202 0.00000 0.00000 0.00084 0.00084 1.91286 A55 1.91791 0.00001 0.00000 0.00003 0.00003 1.91794 A56 1.91238 -0.00001 0.00000 -0.00064 -0.00064 1.91174 A57 1.92987 0.00000 0.00000 -0.00001 -0.00001 1.92985 D1 -1.15165 0.00001 0.00000 -0.00144 -0.00144 -1.15309 D2 -1.20490 0.00000 0.00000 0.00166 0.00167 -1.20323 D3 -2.98675 0.00000 0.00000 -0.00125 -0.00126 -2.98801 D4 0.57974 0.00001 0.00000 0.00284 0.00283 0.58257 D5 1.74029 0.00000 0.00000 -0.00126 -0.00126 1.73903 D6 1.68704 0.00000 0.00000 0.00184 0.00185 1.68889 D7 -0.09481 0.00000 0.00000 -0.00107 -0.00108 -0.09589 D8 -2.81151 0.00000 0.00000 0.00302 0.00301 -2.80850 D9 -0.00139 0.00000 0.00000 0.00250 0.00251 0.00112 D10 2.89182 0.00000 0.00000 0.00224 0.00224 2.89406 D11 -2.89423 0.00000 0.00000 0.00225 0.00226 -2.89198 D12 -0.00103 0.00000 0.00000 0.00199 0.00199 0.00096 D13 0.99971 0.00000 0.00000 -0.00701 -0.00702 0.99269 D14 -0.99855 -0.00001 0.00000 -0.00665 -0.00664 -1.00520 D15 3.11364 0.00000 0.00000 -0.00667 -0.00667 3.10698 D16 1.11538 0.00000 0.00000 -0.00630 -0.00629 1.10909 D17 -1.12439 -0.00001 0.00000 -0.00596 -0.00597 -1.13036 D18 -3.12265 -0.00001 0.00000 -0.00560 -0.00560 -3.12825 D19 2.43053 0.00000 0.00000 0.00344 0.00342 2.43395 D20 -1.74657 0.00001 0.00000 0.00475 0.00474 -1.74183 D21 0.29791 0.00000 0.00000 0.00469 0.00468 0.30259 D22 -0.54403 -0.00001 0.00000 -0.01348 -0.01348 -0.55751 D23 -2.71870 -0.00001 0.00000 -0.01392 -0.01392 -2.73262 D24 1.56493 -0.00001 0.00000 -0.01422 -0.01422 1.55071 D25 1.21812 0.00000 0.00000 -0.00963 -0.00963 1.20849 D26 -0.95655 0.00000 0.00000 -0.01006 -0.01007 -0.96662 D27 -2.95611 0.00000 0.00000 -0.01036 -0.01037 -2.96647 D28 1.61840 0.00000 0.00000 -0.01088 -0.01090 1.60750 D29 -0.55627 0.00000 0.00000 -0.01132 -0.01134 -0.56761 D30 -2.55583 0.00000 0.00000 -0.01162 -0.01163 -2.56746 D31 3.01013 0.00000 0.00000 -0.00950 -0.00950 3.00063 D32 0.83546 -0.00001 0.00000 -0.00993 -0.00994 0.82552 D33 -1.16410 0.00000 0.00000 -0.01023 -0.01024 -1.17433 D34 1.15331 0.00000 0.00000 -0.00165 -0.00166 1.15165 D35 -1.73892 0.00000 0.00000 -0.00145 -0.00146 -1.74038 D36 1.20373 0.00000 0.00000 0.00121 0.00121 1.20494 D37 -1.68850 0.00000 0.00000 0.00141 0.00141 -1.68709 D38 2.98800 0.00000 0.00000 -0.00150 -0.00150 2.98649 D39 0.09576 0.00000 0.00000 -0.00130 -0.00130 0.09446 D40 -0.58203 0.00000 0.00000 0.00248 0.00249 -0.57954 D41 2.80892 0.00000 0.00000 0.00268 0.00269 2.81161 D42 -0.99348 0.00000 0.00000 -0.00692 -0.00692 -1.00040 D43 1.00430 0.00001 0.00000 -0.00608 -0.00608 0.99822 D44 -3.10768 0.00000 0.00000 -0.00665 -0.00665 -3.11433 D45 -1.10990 0.00001 0.00000 -0.00581 -0.00582 -1.11571 D46 1.12958 0.00000 0.00000 -0.00585 -0.00586 1.12373 D47 3.12736 0.00001 0.00000 -0.00501 -0.00502 3.12234 D48 2.73192 0.00000 0.00000 -0.01347 -0.01348 2.71844 D49 -1.55140 0.00000 0.00000 -0.01388 -0.01388 -1.56528 D50 0.55679 0.00000 0.00000 -0.01315 -0.01316 0.54363 D51 0.96654 -0.00001 0.00000 -0.01001 -0.01002 0.95652 D52 2.96641 -0.00001 0.00000 -0.01042 -0.01042 2.95598 D53 -1.20859 -0.00001 0.00000 -0.00970 -0.00970 -1.21829 D54 0.56736 0.00000 0.00000 -0.01121 -0.01121 0.55615 D55 2.56723 -0.00001 0.00000 -0.01162 -0.01161 2.55562 D56 -1.60777 -0.00001 0.00000 -0.01090 -0.01089 -1.61866 D57 -0.82570 0.00000 0.00000 -0.00957 -0.00957 -0.83526 D58 1.17417 0.00000 0.00000 -0.00998 -0.00997 1.16420 D59 -3.00083 0.00000 0.00000 -0.00925 -0.00925 -3.01008 D60 1.27507 0.00000 0.00000 0.01386 0.01386 1.28893 D61 -2.44925 -0.00001 0.00000 0.00756 0.00757 -2.44168 D62 -0.00364 0.00000 0.00000 0.00811 0.00811 0.00447 D63 1.77220 -0.00002 0.00000 0.00091 0.00090 1.77311 D64 -1.92069 -0.00001 0.00000 0.00658 0.00658 -1.91411 D65 -1.77450 0.00001 0.00000 0.00125 0.00127 -1.77322 D66 0.00135 -0.00001 0.00000 -0.00594 -0.00594 -0.00459 D67 2.59164 0.00000 0.00000 -0.00027 -0.00026 2.59138 D68 1.91499 0.00002 0.00000 0.00735 0.00736 1.92236 D69 -2.59235 0.00000 0.00000 0.00016 0.00015 -2.59219 D70 -0.00205 0.00001 0.00000 0.00583 0.00583 0.00378 D71 2.15937 0.00001 0.00000 -0.00426 -0.00427 2.15510 D72 -2.47391 0.00001 0.00000 -0.00044 -0.00043 -2.47434 D73 0.18623 0.00000 0.00000 -0.00579 -0.00579 0.18045 D74 -0.42298 0.00000 0.00000 -0.00627 -0.00624 -0.42922 D75 0.34916 0.00000 0.00000 -0.01705 -0.01703 0.33213 D76 -2.15679 -0.00002 0.00000 -0.00214 -0.00212 -2.15891 D77 -0.18301 -0.00001 0.00000 -0.00329 -0.00330 -0.18631 D78 2.47405 -0.00001 0.00000 0.00158 0.00158 2.47563 D79 -0.00831 0.00000 0.00000 0.01721 0.01721 0.00891 D80 2.15856 0.00001 0.00000 0.01802 0.01800 2.17656 D81 -2.10629 0.00001 0.00000 0.01852 0.01851 -2.08778 D82 -2.17604 0.00000 0.00000 0.01799 0.01800 -2.15804 D83 -0.00918 0.00001 0.00000 0.01880 0.01879 0.00961 D84 2.00915 0.00001 0.00000 0.01930 0.01930 2.02846 D85 2.08837 0.00000 0.00000 0.01847 0.01847 2.10684 D86 -2.02795 0.00001 0.00000 0.01928 0.01926 -2.00869 D87 -0.00961 0.00001 0.00000 0.01977 0.01977 0.01016 D88 0.61528 0.00001 0.00000 0.00943 0.00940 0.62468 D89 -1.57791 0.00000 0.00000 0.00887 0.00888 -1.56903 D90 2.64540 0.00000 0.00000 0.00873 0.00872 2.65412 D91 -0.29791 -0.00001 0.00000 0.00372 0.00372 -0.29419 D92 1.78686 0.00000 0.00000 0.00364 0.00364 1.79051 D93 -2.37275 0.00000 0.00000 0.00393 0.00393 -2.36882 D94 0.29669 0.00001 0.00000 -0.00032 -0.00032 0.29637 D95 -1.78813 0.00001 0.00000 0.00001 0.00001 -1.78811 D96 2.37129 0.00001 0.00000 0.00042 0.00042 2.37171 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.031900 0.001800 NO RMS Displacement 0.006298 0.001200 NO Predicted change in Energy=-1.066500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.634990 1.050903 0.075680 2 6 0 -2.305203 0.399319 -1.098618 3 6 0 -2.309707 3.131974 -1.079118 4 6 0 -2.636551 2.462314 0.085626 5 1 0 -3.105499 0.504921 0.889472 6 1 0 -3.107512 2.995604 0.907553 7 6 0 -4.122301 1.077786 -2.333171 8 1 0 -3.788876 0.432866 -3.134651 9 6 0 -4.129723 2.461046 -2.320779 10 1 0 -3.799969 3.124717 -3.108311 11 1 0 -2.448863 4.211030 -1.124454 12 1 0 -2.440337 -0.679455 -1.159644 13 6 0 -1.298645 2.553053 -2.046917 14 1 0 -1.471622 2.949168 -3.056654 15 1 0 -0.303063 2.917784 -1.758865 16 6 0 -1.291230 0.995403 -2.052861 17 1 0 -1.450744 0.605627 -3.067221 18 1 0 -0.295158 0.637973 -1.757445 19 8 0 -5.189528 0.613168 -1.567602 20 8 0 -5.197959 2.901566 -1.543739 21 6 0 -5.991496 1.751307 -1.286764 22 1 0 -6.881001 1.754554 -1.941436 23 1 0 -6.288911 1.739874 -0.234402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382857 0.000000 3 C 2.402129 2.732728 0.000000 4 C 1.411447 2.401702 1.382715 0.000000 5 H 1.087076 2.145723 3.377875 2.167364 0.000000 6 H 2.167292 3.377738 2.145217 1.087090 2.490749 7 C 2.831144 2.299192 3.012945 3.158315 3.427461 8 H 3.466936 2.519493 3.701127 3.977022 4.082373 9 C 3.156857 3.012188 2.303112 2.832023 3.896303 10 H 3.974378 3.701485 2.517649 3.463172 4.829896 11 H 3.385464 3.814505 1.088936 2.134837 4.268760 12 H 2.134959 1.088916 3.814517 3.385249 2.458468 13 C 2.923643 2.559492 1.514606 2.519121 4.010230 14 H 3.842961 3.321219 2.155563 3.386446 4.920957 15 H 3.505522 3.284381 2.129449 3.009115 4.548543 16 C 2.517828 1.514608 2.559376 2.921446 3.491342 17 H 3.387999 2.155937 3.327581 3.846281 4.289963 18 H 3.000944 2.128682 3.276976 3.493888 3.862886 19 O 3.068819 2.930019 3.856990 3.559522 3.223679 20 O 3.551940 3.850638 2.934444 3.067341 4.005348 21 C 3.689574 3.930907 3.937630 3.693866 3.823410 22 H 4.753156 4.846125 4.851557 4.756601 4.881602 23 H 3.731216 4.291141 4.299483 3.736853 3.594763 6 7 8 9 10 6 H 0.000000 7 C 3.900015 0.000000 8 H 4.834387 1.081418 0.000000 9 C 3.428235 1.383336 2.211805 0.000000 10 H 4.077172 2.212390 2.692003 1.081390 0.000000 11 H 2.457668 3.752148 4.484535 2.705352 2.634626 12 H 4.269014 2.700752 2.637512 3.750334 4.485268 13 C 3.492384 3.198654 3.446681 2.845782 2.776685 14 H 4.288734 3.324395 3.421627 2.800942 2.335527 15 H 3.870501 4.278084 4.496499 3.894572 3.753955 16 C 4.007959 2.846107 2.779380 3.205766 3.455680 17 H 4.925008 2.810513 2.345476 3.343155 3.444758 18 H 4.535413 3.895114 3.760961 4.283086 4.504712 19 O 4.017111 1.393176 2.109498 2.259451 3.257690 20 O 3.222987 2.259738 3.257453 1.392471 2.109990 21 C 3.831536 2.245549 3.162991 2.244798 3.163397 22 H 4.888370 2.867385 3.568173 2.865756 3.568151 23 H 3.605859 3.088267 4.045972 3.087904 4.046230 11 12 13 14 15 11 H 0.000000 12 H 4.890619 0.000000 13 C 2.218745 3.541161 0.000000 14 H 2.506131 4.207608 1.098362 0.000000 15 H 2.584457 4.226954 1.098720 1.746646 0.000000 16 C 3.541512 2.218881 1.557679 2.203937 2.181389 17 H 4.215390 2.503914 2.203774 2.343657 2.893966 18 H 4.219698 2.587426 2.181355 2.900626 2.279825 19 O 4.544474 3.065184 4.373999 4.636486 5.406050 20 O 3.073764 4.536046 3.947062 4.022035 4.899647 21 C 4.315882 4.305287 4.821150 4.999665 5.825961 22 H 5.132795 5.123972 5.640162 5.650858 6.682492 23 H 4.652395 4.639046 5.371148 5.712598 6.288230 16 17 18 19 20 16 C 0.000000 17 H 1.098315 0.000000 18 H 1.098720 1.746980 0.000000 19 O 3.946936 4.028328 4.898113 0.000000 20 O 4.376664 4.651231 5.404347 2.288538 0.000000 21 C 4.821908 5.010094 5.823171 1.420347 1.420857 22 H 5.642186 5.663490 6.682359 2.074511 2.075194 23 H 5.370088 5.720074 6.281633 2.062894 2.062539 21 22 23 21 C 0.000000 22 H 1.104456 0.000000 23 H 1.093641 1.806862 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 0.810546 -0.701355 1.468747 2 6 0 1.099191 -1.365694 0.290769 3 6 0 1.105894 1.367016 0.283490 4 6 0 0.814768 0.710080 1.464838 5 1 0 0.364823 -1.237428 2.302827 6 1 0 0.373033 1.253299 2.296432 7 6 0 -0.754713 -0.691655 -0.890331 8 1 0 -0.450201 -1.345723 -1.695894 9 6 0 -0.756377 0.691680 -0.891328 10 1 0 -0.450017 1.346281 -1.695720 11 1 0 0.969502 2.446154 0.232103 12 1 0 0.957961 -2.444435 0.244822 13 6 0 2.082484 0.774490 -0.711102 14 1 0 1.878076 1.161495 -1.718496 15 1 0 3.088365 1.137832 -0.459365 16 6 0 2.083678 -0.783162 -0.701944 17 1 0 1.889536 -1.182105 -1.706658 18 1 0 3.087497 -1.141871 -0.435749 19 8 0 -1.798093 -1.144339 -0.085736 20 8 0 -1.796890 1.144198 -0.084150 21 6 0 -2.586031 -0.000177 0.209951 22 1 0 -3.496472 0.000432 -0.415286 23 1 0 -2.848877 -0.000138 1.271537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530409 0.9991891 0.9275914 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1444319473 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_endots_tsb3ylpopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002041 -0.000031 0.000537 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585203 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0093 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 -0.000003015 0.000027753 -0.000025529 2 6 -0.000028195 -0.000021940 0.000014484 3 6 0.000010226 0.000003726 0.000008592 4 6 0.000015439 0.000001002 0.000019950 5 1 -0.000000364 -0.000001700 -0.000002176 6 1 0.000004736 0.000000357 0.000002096 7 6 -0.000301564 0.000008783 0.000011603 8 1 0.000066526 -0.000007641 0.000010740 9 6 0.000215288 0.000060066 0.000017418 10 1 -0.000069202 0.000007733 0.000018100 11 1 0.000001006 -0.000001772 -0.000001647 12 1 -0.000004223 -0.000003484 -0.000004394 13 6 -0.000003480 -0.000005943 0.000004337 14 1 0.000008373 0.000003635 -0.000005500 15 1 0.000000643 -0.000006226 0.000008702 16 6 -0.000004150 0.000012700 -0.000045550 17 1 -0.000004526 0.000018556 0.000018317 18 1 0.000008104 -0.000001015 -0.000011344 19 8 0.000155859 -0.000075175 0.000097733 20 8 -0.000032850 -0.000117679 -0.000054680 21 6 -0.000014401 0.000087159 -0.000075272 22 1 -0.000027050 0.000042632 0.000005300 23 1 0.000006820 -0.000031528 -0.000011282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301564 RMS 0.000058122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063309 RMS 0.000017589 Search for a saddle point. Step number 11 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 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02717 0.00044 0.00164 0.00369 0.00455 Eigenvalues --- 0.00771 0.01032 0.01178 0.01208 0.01237 Eigenvalues --- 0.01546 0.01701 0.01913 0.02050 0.02799 Eigenvalues --- 0.03018 0.03255 0.03457 0.03501 0.03830 Eigenvalues --- 0.03994 0.05168 0.05508 0.05977 0.06253 Eigenvalues --- 0.06414 0.06900 0.07484 0.07925 0.08375 Eigenvalues --- 0.09078 0.09602 0.09999 0.10951 0.11549 Eigenvalues --- 0.11655 0.12027 0.13459 0.15944 0.18143 Eigenvalues --- 0.22151 0.23156 0.24435 0.25796 0.26622 Eigenvalues --- 0.27442 0.28802 0.29290 0.29890 0.30289 Eigenvalues --- 0.31560 0.32713 0.33032 0.33656 0.34674 Eigenvalues --- 0.35111 0.35149 0.35981 0.36071 0.37434 Eigenvalues --- 0.42424 0.45399 0.47480 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.50031 -0.46959 0.22317 -0.20390 -0.19551 D63 R5 D72 R10 D65 1 0.17912 -0.17887 0.17536 -0.16149 -0.14877 RFO step: Lambda0=4.137368573D-11 Lambda=-2.99690766D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00354334 RMS(Int)= 0.00001104 Iteration 2 RMS(Cart)= 0.00001401 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61322 0.00000 0.00000 -0.00021 -0.00021 2.61301 R2 2.66725 -0.00001 0.00000 0.00001 0.00001 2.66726 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05427 R4 4.34484 0.00000 0.00000 0.00395 0.00395 4.34879 R5 4.76115 -0.00001 0.00000 -0.00220 -0.00220 4.75895 R6 2.05775 0.00000 0.00000 0.00002 0.00002 2.05777 R7 2.86219 0.00003 0.00000 0.00003 0.00003 2.86222 R8 2.61295 0.00000 0.00000 0.00010 0.00011 2.61306 R9 4.35225 0.00001 0.00000 -0.00436 -0.00436 4.34789 R10 4.75767 0.00000 0.00000 0.00064 0.00064 4.75830 R11 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05778 R12 2.86219 0.00000 0.00000 0.00006 0.00006 2.86225 R13 2.05430 0.00000 0.00000 -0.00003 -0.00003 2.05427 R14 2.04358 0.00001 0.00000 -0.00002 -0.00002 2.04356 R15 2.61413 0.00002 0.00000 0.00012 0.00011 2.61424 R16 2.63272 -0.00005 0.00000 -0.00061 -0.00061 2.63211 R17 4.43231 0.00000 0.00000 -0.00845 -0.00845 4.42385 R18 2.04353 -0.00003 0.00000 0.00001 0.00001 2.04354 R19 2.63139 -0.00005 0.00000 0.00095 0.00096 2.63235 R20 2.07560 0.00000 0.00000 -0.00006 -0.00006 2.07554 R21 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R22 2.94359 -0.00001 0.00000 -0.00002 -0.00002 2.94357 R23 2.07552 -0.00002 0.00000 -0.00004 -0.00003 2.07548 R24 2.07628 0.00001 0.00000 0.00002 0.00002 2.07630 R25 2.68407 0.00005 0.00000 0.00050 0.00050 2.68456 R26 2.68503 -0.00006 0.00000 -0.00090 -0.00090 2.68413 R27 2.08712 0.00002 0.00000 0.00018 0.00018 2.08730 R28 2.06668 -0.00001 0.00000 -0.00018 -0.00018 2.06651 A1 2.06852 0.00001 0.00000 0.00045 0.00045 2.06896 A2 2.09702 -0.00001 0.00000 -0.00032 -0.00032 2.09670 A3 2.09034 0.00000 0.00000 -0.00012 -0.00012 2.09021 A4 1.69960 0.00000 0.00000 -0.00121 -0.00120 1.69840 A5 2.14067 0.00001 0.00000 -0.00116 -0.00116 2.13951 A6 2.07692 0.00001 0.00000 0.00007 0.00007 2.07699 A7 2.10508 -0.00001 0.00000 0.00086 0.00086 2.10594 A8 1.73571 -0.00001 0.00000 0.00050 0.00050 1.73621 A9 1.64553 0.00000 0.00000 -0.00139 -0.00139 1.64414 A10 1.46542 -0.00001 0.00000 -0.00053 -0.00053 1.46490 A11 1.45036 0.00000 0.00000 -0.00046 -0.00046 1.44991 A12 2.02379 0.00000 0.00000 -0.00004 -0.00004 2.02375 A13 1.69739 0.00000 0.00000 0.00104 0.00104 1.69843 A14 2.13840 0.00000 0.00000 0.00114 0.00114 2.13954 A15 2.07690 0.00000 0.00000 0.00003 0.00003 2.07693 A16 2.10706 0.00000 0.00000 -0.00082 -0.00082 2.10624 A17 1.73680 0.00001 0.00000 -0.00044 -0.00044 1.73636 A18 1.64254 -0.00001 0.00000 0.00116 0.00115 1.64370 A19 1.46425 0.00000 0.00000 0.00036 0.00036 1.46462 A20 1.44953 0.00001 0.00000 0.00031 0.00031 1.44983 A21 2.02357 0.00000 0.00000 0.00005 0.00006 2.02362 A22 2.06928 -0.00001 0.00000 -0.00034 -0.00034 2.06894 A23 2.09020 0.00000 0.00000 0.00005 0.00005 2.09025 A24 2.09637 0.00000 0.00000 0.00027 0.00027 2.09665 A25 1.86973 -0.00002 0.00000 -0.00153 -0.00154 1.86820 A26 1.78436 -0.00002 0.00000 -0.00004 -0.00004 1.78432 A27 2.22009 -0.00002 0.00000 0.00080 0.00079 2.22088 A28 2.03149 0.00000 0.00000 0.00139 0.00140 2.03288 A29 1.90122 0.00004 0.00000 0.00048 0.00047 1.90170 A30 0.91564 0.00000 0.00000 0.00098 0.00098 0.91661 A31 1.81535 0.00001 0.00000 0.00052 0.00050 1.81585 A32 1.86700 0.00001 0.00000 0.00160 0.00159 1.86859 A33 1.78567 0.00003 0.00000 -0.00067 -0.00066 1.78501 A34 2.22122 0.00005 0.00000 -0.00023 -0.00023 2.22099 A35 1.90229 -0.00005 0.00000 -0.00103 -0.00104 1.90125 A36 2.03327 -0.00002 0.00000 -0.00065 -0.00065 2.03262 A37 1.92244 0.00000 0.00000 0.00021 0.00021 1.92266 A38 1.88649 0.00000 0.00000 -0.00043 -0.00043 1.88606 A39 1.96908 0.00001 0.00000 0.00011 0.00010 1.96918 A40 1.83796 0.00000 0.00000 0.00024 0.00024 1.83821 A41 1.93679 0.00000 0.00000 -0.00011 -0.00011 1.93668 A42 1.90566 0.00000 0.00000 -0.00002 -0.00002 1.90564 A43 1.96921 0.00000 0.00000 0.00000 -0.00001 1.96920 A44 1.92300 0.00000 0.00000 -0.00021 -0.00021 1.92280 A45 1.88545 0.00001 0.00000 0.00041 0.00041 1.88587 A46 1.93661 0.00001 0.00000 0.00010 0.00010 1.93672 A47 1.90561 -0.00001 0.00000 -0.00004 -0.00004 1.90558 A48 1.83852 0.00000 0.00000 -0.00026 -0.00027 1.83826 A49 1.76957 0.00001 0.00000 0.00280 0.00279 1.77237 A50 1.84829 -0.00004 0.00000 -0.00145 -0.00147 1.84682 A51 1.84758 0.00004 0.00000 -0.00045 -0.00046 1.84712 A52 1.87298 0.00000 0.00000 -0.00053 -0.00054 1.87244 A53 1.91760 0.00005 0.00000 0.00044 0.00044 1.91804 A54 1.91286 -0.00004 0.00000 -0.00084 -0.00084 1.91203 A55 1.91794 -0.00001 0.00000 -0.00003 -0.00003 1.91791 A56 1.91174 0.00001 0.00000 0.00064 0.00064 1.91239 A57 1.92985 -0.00001 0.00000 0.00029 0.00029 1.93014 D1 -1.15309 -0.00001 0.00000 0.00056 0.00057 -1.15252 D2 -1.20323 0.00000 0.00000 -0.00080 -0.00080 -1.20403 D3 -2.98801 -0.00001 0.00000 0.00069 0.00069 -2.98731 D4 0.58257 -0.00001 0.00000 -0.00163 -0.00163 0.58093 D5 1.73903 -0.00001 0.00000 0.00056 0.00056 1.73959 D6 1.68889 0.00000 0.00000 -0.00081 -0.00081 1.68809 D7 -0.09589 0.00000 0.00000 0.00069 0.00068 -0.09520 D8 -2.80850 0.00000 0.00000 -0.00164 -0.00164 -2.81014 D9 0.00112 0.00000 0.00000 -0.00069 -0.00069 0.00043 D10 2.89406 0.00000 0.00000 -0.00075 -0.00075 2.89331 D11 -2.89198 0.00000 0.00000 -0.00066 -0.00066 -2.89263 D12 0.00096 0.00000 0.00000 -0.00072 -0.00072 0.00025 D13 0.99269 0.00001 0.00000 0.00337 0.00337 0.99606 D14 -1.00520 -0.00003 0.00000 0.00344 0.00344 -1.00176 D15 3.10698 0.00002 0.00000 0.00324 0.00324 3.11021 D16 1.10909 -0.00002 0.00000 0.00331 0.00331 1.11240 D17 -1.13036 0.00002 0.00000 0.00297 0.00297 -1.12740 D18 -3.12825 -0.00002 0.00000 0.00304 0.00304 -3.12521 D19 2.43395 -0.00002 0.00000 -0.00145 -0.00145 2.43250 D20 -1.74183 -0.00001 0.00000 -0.00202 -0.00202 -1.74385 D21 0.30259 -0.00001 0.00000 -0.00188 -0.00188 0.30071 D22 -0.55751 0.00000 0.00000 0.00604 0.00604 -0.55148 D23 -2.73262 0.00000 0.00000 0.00607 0.00607 -2.72655 D24 1.55071 0.00000 0.00000 0.00627 0.00627 1.55698 D25 1.20849 0.00001 0.00000 0.00393 0.00393 1.21241 D26 -0.96662 0.00000 0.00000 0.00396 0.00396 -0.96266 D27 -2.96647 0.00001 0.00000 0.00415 0.00415 -2.96232 D28 1.60750 0.00001 0.00000 0.00459 0.00459 1.61208 D29 -0.56761 0.00001 0.00000 0.00462 0.00462 -0.56299 D30 -2.56746 0.00001 0.00000 0.00482 0.00481 -2.56265 D31 3.00063 0.00000 0.00000 0.00376 0.00376 3.00439 D32 0.82552 0.00000 0.00000 0.00380 0.00379 0.82931 D33 -1.17433 0.00000 0.00000 0.00399 0.00399 -1.17034 D34 1.15165 -0.00001 0.00000 0.00058 0.00058 1.15223 D35 -1.74038 -0.00001 0.00000 0.00067 0.00067 -1.73971 D36 1.20494 0.00000 0.00000 -0.00062 -0.00062 1.20432 D37 -1.68709 0.00001 0.00000 -0.00052 -0.00052 -1.68762 D38 2.98649 0.00000 0.00000 0.00071 0.00071 2.98720 D39 0.09446 0.00000 0.00000 0.00080 0.00080 0.09526 D40 -0.57954 0.00000 0.00000 -0.00126 -0.00125 -0.58080 D41 2.81161 0.00000 0.00000 -0.00116 -0.00116 2.81045 D42 -1.00040 0.00002 0.00000 0.00342 0.00342 -0.99698 D43 0.99822 -0.00002 0.00000 0.00258 0.00258 1.00080 D44 -3.11433 0.00002 0.00000 0.00322 0.00322 -3.11111 D45 -1.11571 -0.00002 0.00000 0.00238 0.00238 -1.11333 D46 1.12373 0.00002 0.00000 0.00297 0.00297 1.12670 D47 3.12234 -0.00001 0.00000 0.00214 0.00214 3.12448 D48 2.71844 0.00000 0.00000 0.00576 0.00576 2.72420 D49 -1.56528 0.00000 0.00000 0.00592 0.00592 -1.55936 D50 0.54363 0.00000 0.00000 0.00566 0.00566 0.54929 D51 0.95652 0.00000 0.00000 0.00397 0.00397 0.96049 D52 2.95598 0.00001 0.00000 0.00413 0.00413 2.96012 D53 -1.21829 0.00000 0.00000 0.00387 0.00388 -1.21442 D54 0.55615 0.00000 0.00000 0.00442 0.00441 0.56057 D55 2.55562 0.00000 0.00000 0.00458 0.00458 2.56020 D56 -1.61866 0.00000 0.00000 0.00432 0.00432 -1.61434 D57 -0.83526 0.00000 0.00000 0.00386 0.00385 -0.83141 D58 1.16420 0.00000 0.00000 0.00402 0.00402 1.16822 D59 -3.01008 0.00000 0.00000 0.00376 0.00376 -3.00632 D60 1.28893 -0.00003 0.00000 -0.00809 -0.00809 1.28084 D61 -2.44168 0.00002 0.00000 -0.00237 -0.00237 -2.44405 D62 0.00447 -0.00002 0.00000 -0.00394 -0.00394 0.00053 D63 1.77311 0.00001 0.00000 0.00057 0.00057 1.77367 D64 -1.91411 -0.00004 0.00000 -0.00347 -0.00347 -1.91758 D65 -1.77322 0.00002 0.00000 0.00111 0.00112 -1.77211 D66 -0.00459 0.00005 0.00000 0.00562 0.00562 0.00103 D67 2.59138 0.00000 0.00000 0.00158 0.00158 2.59297 D68 1.92236 -0.00002 0.00000 -0.00451 -0.00450 1.91785 D69 -2.59219 0.00001 0.00000 0.00000 0.00000 -2.59219 D70 0.00378 -0.00004 0.00000 -0.00404 -0.00404 -0.00026 D71 2.15510 0.00004 0.00000 0.00671 0.00671 2.16181 D72 -2.47434 0.00002 0.00000 0.00351 0.00351 -2.47084 D73 0.18045 0.00005 0.00000 0.00827 0.00827 0.18872 D74 -0.42922 0.00000 0.00000 0.00251 0.00252 -0.42670 D75 0.33213 0.00000 0.00000 0.00794 0.00794 0.34007 D76 -2.15891 0.00000 0.00000 -0.00314 -0.00313 -2.16205 D77 -0.18631 0.00001 0.00000 -0.00205 -0.00205 -0.18836 D78 2.47563 -0.00001 0.00000 -0.00543 -0.00543 2.47020 D79 0.00891 0.00000 0.00000 -0.00742 -0.00742 0.00148 D80 2.17656 0.00000 0.00000 -0.00762 -0.00763 2.16893 D81 -2.08778 0.00000 0.00000 -0.00791 -0.00791 -2.09569 D82 -2.15804 0.00000 0.00000 -0.00770 -0.00769 -2.16574 D83 0.00961 0.00000 0.00000 -0.00790 -0.00790 0.00171 D84 2.02846 -0.00001 0.00000 -0.00818 -0.00818 2.02028 D85 2.10684 0.00000 0.00000 -0.00791 -0.00791 2.09893 D86 -2.00869 0.00000 0.00000 -0.00811 -0.00812 -2.01681 D87 0.01016 0.00000 0.00000 -0.00840 -0.00840 0.00176 D88 0.62468 -0.00001 0.00000 -0.00382 -0.00382 0.62086 D89 -1.56903 -0.00001 0.00000 -0.00373 -0.00373 -1.57276 D90 2.65412 0.00000 0.00000 -0.00358 -0.00358 2.65054 D91 -0.29419 -0.00003 0.00000 -0.00953 -0.00953 -0.30372 D92 1.79051 -0.00002 0.00000 -0.00963 -0.00963 1.78088 D93 -2.36882 -0.00002 0.00000 -0.00953 -0.00953 -2.37834 D94 0.29637 0.00002 0.00000 0.00724 0.00724 0.30361 D95 -1.78811 -0.00003 0.00000 0.00704 0.00704 -1.78107 D96 2.37171 -0.00002 0.00000 0.00629 0.00629 2.37800 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.016647 0.001800 NO RMS Displacement 0.003544 0.001200 NO Predicted change in Energy=-1.498471D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.631817 1.050288 0.076295 2 6 0 -2.302239 0.398750 -1.097954 3 6 0 -2.311207 3.131503 -1.079151 4 6 0 -2.636195 2.461700 0.086097 5 1 0 -3.100316 0.503566 0.890749 6 1 0 -3.107833 2.994169 0.908147 7 6 0 -4.124042 1.076206 -2.330021 8 1 0 -3.790445 0.428658 -3.129291 9 6 0 -4.128611 2.459557 -2.319809 10 1 0 -3.800189 3.121107 -3.109688 11 1 0 -2.451808 4.210358 -1.124681 12 1 0 -2.436002 -0.680228 -1.158536 13 6 0 -1.298161 2.553878 -2.045699 14 1 0 -1.467795 2.952581 -3.054948 15 1 0 -0.303127 2.916882 -1.753595 16 6 0 -1.292246 0.996252 -2.055550 17 1 0 -1.457155 0.609050 -3.070014 18 1 0 -0.294951 0.637198 -1.766254 19 8 0 -5.189121 0.614462 -1.560317 20 8 0 -5.197133 2.902297 -1.543517 21 6 0 -5.993021 1.753787 -1.288634 22 1 0 -6.877988 1.755662 -1.949591 23 1 0 -6.297483 1.744817 -0.238362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382744 0.000000 3 C 2.401937 2.732832 0.000000 4 C 1.411453 2.401930 1.382771 0.000000 5 H 1.087075 2.145426 3.377758 2.167293 0.000000 6 H 2.167312 3.377813 2.145419 1.087074 2.490675 7 C 2.831565 2.301282 3.012522 3.157674 3.427724 8 H 3.464769 2.518329 3.700891 3.975459 4.079536 9 C 3.157173 3.012555 2.300804 2.831200 3.897560 10 H 3.975408 3.701642 2.517986 3.464497 4.831650 11 H 3.385379 3.814635 1.088930 2.134897 4.268820 12 H 2.134908 1.088924 3.814599 3.385395 2.458099 13 C 2.922718 2.559486 1.514638 2.518608 4.009273 14 H 3.844262 3.323880 2.155721 3.387077 4.922533 15 H 3.500781 3.281357 2.129161 3.005806 4.543228 16 C 2.518359 1.514624 2.559480 2.922395 3.491781 17 H 3.387297 2.155786 3.325013 3.844930 4.289377 18 H 3.004425 2.129011 3.280085 3.498776 3.866212 19 O 3.067286 2.931620 3.853492 3.555334 3.222286 20 O 3.554515 3.853140 2.932019 3.067274 4.009515 21 C 3.695354 3.936287 3.936717 3.695850 3.831515 22 H 4.757283 4.848090 4.848308 4.757660 4.889385 23 H 3.744127 4.302646 4.303512 3.744893 3.610744 6 7 8 9 10 6 H 0.000000 7 C 3.898332 0.000000 8 H 4.832050 1.081406 0.000000 9 C 3.427462 1.383396 2.212276 0.000000 10 H 4.079028 2.212325 2.692538 1.081397 0.000000 11 H 2.458022 3.751282 4.484603 2.702833 2.635309 12 H 4.268925 2.703130 2.635909 3.751230 4.485325 13 C 3.491987 3.201555 3.449958 2.845256 2.777403 14 H 4.289239 3.331959 3.430804 2.804183 2.339115 15 H 3.867456 4.280158 4.499465 3.894108 3.756347 16 C 4.008930 2.846189 2.777783 3.202509 3.451955 17 H 4.923341 2.806797 2.341003 3.335245 3.435377 18 H 4.540928 3.895189 3.757637 4.280696 4.501256 19 O 4.010995 1.392855 2.110094 2.259620 3.257752 20 O 3.222464 2.259363 3.257659 1.392977 2.110028 21 C 3.832585 2.244256 3.161539 2.244428 3.161378 22 H 4.890260 2.861924 3.561679 2.862098 3.561336 23 H 3.612372 3.089647 4.046601 3.089867 4.046623 11 12 13 14 15 11 H 0.000000 12 H 4.890728 0.000000 13 C 2.218806 3.541353 0.000000 14 H 2.505238 4.210832 1.098328 0.000000 15 H 2.585623 4.224033 1.098722 1.746782 0.000000 16 C 3.541409 2.218873 1.557669 2.203823 2.181365 17 H 4.212253 2.504821 2.203828 2.343604 2.896693 18 H 4.222691 2.586316 2.181326 2.897808 2.279734 19 O 4.540168 3.068763 4.374529 4.642089 5.404760 20 O 3.069732 4.539442 3.946589 4.024290 4.898534 21 C 4.312982 4.312045 4.822344 5.003463 5.826137 22 H 5.128068 5.127433 5.637452 5.650187 6.679495 23 H 4.653350 4.651730 5.377199 5.719942 6.293010 16 17 18 19 20 16 C 0.000000 17 H 1.098298 0.000000 18 H 1.098730 1.746797 0.000000 19 O 3.946727 4.025765 4.898553 0.000000 20 O 4.375309 4.645063 5.404782 2.287912 0.000000 21 C 4.822790 5.005778 5.826053 1.420609 1.420380 22 H 5.638125 5.652920 6.679891 2.075126 2.074836 23 H 5.377259 5.721625 6.292190 2.062458 2.062514 21 22 23 21 C 0.000000 22 H 1.104552 0.000000 23 H 1.093549 1.807044 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 0.813592 -0.705559 1.466743 2 6 0 1.102777 -1.366407 0.287068 3 6 0 1.103101 1.366426 0.286758 4 6 0 0.814015 0.705894 1.466666 5 1 0 0.370065 -1.244976 2.299837 6 1 0 0.371026 1.245698 2.299794 7 6 0 -0.755930 -0.691382 -0.889984 8 1 0 -0.450533 -1.345633 -1.695047 9 6 0 -0.755773 0.692014 -0.889447 10 1 0 -0.451086 1.346905 -1.694246 11 1 0 0.964522 2.445408 0.238161 12 1 0 0.963691 -2.445320 0.238519 13 6 0 2.082374 0.778614 -0.708045 14 1 0 1.881308 1.170827 -1.714059 15 1 0 3.087520 1.140262 -0.450981 16 6 0 2.083020 -0.779054 -0.707028 17 1 0 1.884012 -1.172775 -1.712830 18 1 0 3.088041 -1.139470 -0.447720 19 8 0 -1.796902 -1.144107 -0.082852 20 8 0 -1.797100 1.143804 -0.082038 21 6 0 -2.587930 -0.000180 0.206693 22 1 0 -3.493893 0.000087 -0.425183 23 1 0 -2.858138 -0.000773 1.266333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535721 0.9990437 0.9274024 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1492114187 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_endots_tsb3ylpopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001207 -0.000091 -0.000319 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586418 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0093 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 -0.000004720 0.000005695 0.000004236 2 6 0.000011169 0.000003990 0.000002171 3 6 -0.000001062 -0.000004166 -0.000002153 4 6 0.000006155 -0.000008443 -0.000002875 5 1 0.000001706 0.000000234 0.000001247 6 1 0.000000519 -0.000000887 -0.000000482 7 6 0.000067780 -0.000019873 -0.000005124 8 1 -0.000007989 -0.000007348 0.000005161 9 6 -0.000099782 -0.000016023 0.000027439 10 1 0.000012480 -0.000001295 -0.000006971 11 1 -0.000000905 -0.000000669 -0.000000821 12 1 0.000000203 0.000000667 -0.000000054 13 6 0.000001421 -0.000001054 -0.000002209 14 1 0.000001764 0.000000350 -0.000001236 15 1 -0.000001360 -0.000001900 0.000001124 16 6 0.000004676 0.000002405 0.000011462 17 1 -0.000007040 0.000004027 -0.000011600 18 1 -0.000001406 -0.000001632 -0.000003553 19 8 -0.000052413 0.000046237 -0.000032246 20 8 0.000041070 0.000068507 0.000002843 21 6 0.000020033 -0.000064778 0.000004190 22 1 0.000004203 -0.000018653 0.000005732 23 1 0.000003497 0.000014609 0.000003717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099782 RMS 0.000022413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041091 RMS 0.000007363 Search for a saddle point. Step number 12 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 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02717 0.00037 0.00207 0.00370 0.00459 Eigenvalues --- 0.00767 0.01026 0.01170 0.01204 0.01235 Eigenvalues --- 0.01546 0.01701 0.01913 0.02050 0.02797 Eigenvalues --- 0.03022 0.03248 0.03457 0.03499 0.03827 Eigenvalues --- 0.03989 0.05167 0.05502 0.05980 0.06253 Eigenvalues --- 0.06412 0.06889 0.07471 0.07929 0.08374 Eigenvalues --- 0.09077 0.09602 0.10040 0.10954 0.11549 Eigenvalues --- 0.11655 0.12026 0.13460 0.15943 0.18142 Eigenvalues --- 0.22147 0.23141 0.24434 0.25806 0.26616 Eigenvalues --- 0.27442 0.28796 0.29265 0.29890 0.30289 Eigenvalues --- 0.31561 0.32725 0.33035 0.33656 0.34673 Eigenvalues --- 0.35111 0.35149 0.35981 0.36071 0.37425 Eigenvalues --- 0.42426 0.45399 0.47479 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.49926 -0.46982 0.22300 -0.20549 -0.19414 D63 R5 D72 R10 D65 1 0.17874 -0.17711 0.17551 -0.16053 -0.15059 RFO step: Lambda0=8.921857073D-10 Lambda=-2.88972078D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114969 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61301 0.00000 0.00000 0.00006 0.00005 2.61306 R2 2.66726 -0.00001 0.00000 -0.00005 -0.00005 2.66721 R3 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34879 0.00000 0.00000 -0.00024 -0.00024 4.34855 R5 4.75895 0.00000 0.00000 -0.00032 -0.00032 4.75863 R6 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R7 2.86222 0.00000 0.00000 0.00002 0.00002 2.86224 R8 2.61306 0.00000 0.00000 0.00001 0.00001 2.61307 R9 4.34789 0.00000 0.00000 0.00013 0.00013 4.34802 R10 4.75830 0.00001 0.00000 0.00035 0.00035 4.75865 R11 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R12 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86223 R13 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 R14 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R15 2.61424 0.00001 0.00000 0.00002 0.00002 2.61426 R16 2.63211 -0.00001 0.00000 0.00003 0.00003 2.63215 R17 4.42385 0.00000 0.00000 -0.00313 -0.00313 4.42073 R18 2.04354 0.00001 0.00000 0.00003 0.00003 2.04358 R19 2.63235 -0.00002 0.00000 -0.00024 -0.00024 2.63210 R20 2.07554 0.00000 0.00000 -0.00003 -0.00003 2.07551 R21 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.94357 -0.00001 0.00000 -0.00002 -0.00002 2.94354 R23 2.07548 0.00001 0.00000 0.00007 0.00007 2.07555 R24 2.07630 0.00000 0.00000 -0.00002 -0.00002 2.07628 R25 2.68456 -0.00004 0.00000 -0.00029 -0.00029 2.68427 R26 2.68413 0.00004 0.00000 0.00038 0.00038 2.68451 R27 2.08730 -0.00001 0.00000 -0.00005 -0.00005 2.08725 R28 2.06651 0.00000 0.00000 0.00004 0.00004 2.06655 A1 2.06896 0.00000 0.00000 -0.00001 -0.00001 2.06896 A2 2.09670 0.00000 0.00000 -0.00005 -0.00005 2.09665 A3 2.09021 0.00000 0.00000 0.00003 0.00003 2.09025 A4 1.69840 0.00000 0.00000 -0.00004 -0.00004 1.69836 A5 2.13951 0.00000 0.00000 -0.00006 -0.00006 2.13944 A6 2.07699 0.00000 0.00000 -0.00006 -0.00006 2.07693 A7 2.10594 0.00000 0.00000 0.00029 0.00029 2.10622 A8 1.73621 0.00000 0.00000 0.00017 0.00017 1.73639 A9 1.64414 0.00000 0.00000 -0.00042 -0.00043 1.64371 A10 1.46490 0.00000 0.00000 -0.00018 -0.00018 1.46472 A11 1.44991 0.00000 0.00000 -0.00010 -0.00010 1.44981 A12 2.02375 0.00000 0.00000 -0.00010 -0.00010 2.02365 A13 1.69843 0.00000 0.00000 0.00013 0.00013 1.69856 A14 2.13954 0.00000 0.00000 0.00016 0.00016 2.13970 A15 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A16 2.10624 0.00000 0.00000 -0.00031 -0.00031 2.10593 A17 1.73636 0.00000 0.00000 -0.00020 -0.00020 1.73616 A18 1.64370 0.00001 0.00000 0.00053 0.00053 1.64423 A19 1.46462 0.00000 0.00000 0.00019 0.00019 1.46481 A20 1.44983 0.00000 0.00000 0.00015 0.00015 1.44999 A21 2.02362 0.00000 0.00000 0.00009 0.00009 2.02372 A22 2.06894 0.00000 0.00000 -0.00003 -0.00003 2.06891 A23 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A24 2.09665 0.00000 0.00000 0.00006 0.00006 2.09671 A25 1.86820 0.00000 0.00000 0.00017 0.00017 1.86836 A26 1.78432 0.00001 0.00000 0.00068 0.00068 1.78500 A27 2.22088 0.00001 0.00000 0.00010 0.00010 2.22099 A28 2.03288 0.00000 0.00000 -0.00025 -0.00025 2.03263 A29 1.90170 -0.00002 0.00000 -0.00024 -0.00024 1.90145 A30 0.91661 0.00000 0.00000 0.00030 0.00030 0.91692 A31 1.81585 0.00000 0.00000 -0.00074 -0.00075 1.81511 A32 1.86859 -0.00001 0.00000 -0.00019 -0.00019 1.86840 A33 1.78501 -0.00001 0.00000 -0.00050 -0.00050 1.78452 A34 2.22099 -0.00002 0.00000 -0.00022 -0.00022 2.22077 A35 1.90125 0.00002 0.00000 0.00040 0.00040 1.90165 A36 2.03262 0.00000 0.00000 0.00009 0.00009 2.03272 A37 1.92266 0.00000 0.00000 0.00014 0.00014 1.92279 A38 1.88606 0.00000 0.00000 -0.00017 -0.00017 1.88589 A39 1.96918 0.00000 0.00000 0.00001 0.00001 1.96918 A40 1.83821 0.00000 0.00000 0.00008 0.00008 1.83829 A41 1.93668 0.00000 0.00000 -0.00003 -0.00003 1.93665 A42 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A43 1.96920 0.00000 0.00000 -0.00004 -0.00004 1.96916 A44 1.92280 0.00000 0.00000 -0.00011 -0.00011 1.92268 A45 1.88587 0.00000 0.00000 0.00019 0.00019 1.88606 A46 1.93672 0.00000 0.00000 -0.00007 -0.00007 1.93665 A47 1.90558 0.00000 0.00000 0.00007 0.00007 1.90565 A48 1.83826 0.00000 0.00000 -0.00003 -0.00003 1.83823 A49 1.77237 0.00000 0.00000 0.00136 0.00136 1.77373 A50 1.84682 0.00001 0.00000 0.00043 0.00043 1.84724 A51 1.84712 -0.00003 0.00000 -0.00004 -0.00004 1.84709 A52 1.87244 0.00001 0.00000 0.00017 0.00016 1.87260 A53 1.91804 -0.00002 0.00000 -0.00015 -0.00015 1.91789 A54 1.91203 0.00001 0.00000 0.00027 0.00027 1.91230 A55 1.91791 0.00001 0.00000 0.00008 0.00008 1.91799 A56 1.91239 -0.00001 0.00000 -0.00028 -0.00028 1.91210 A57 1.93014 0.00000 0.00000 -0.00007 -0.00007 1.93007 D1 -1.15252 0.00000 0.00000 0.00032 0.00032 -1.15221 D2 -1.20403 0.00000 0.00000 -0.00019 -0.00019 -1.20421 D3 -2.98731 0.00000 0.00000 0.00016 0.00016 -2.98716 D4 0.58093 0.00000 0.00000 -0.00015 -0.00015 0.58079 D5 1.73959 0.00000 0.00000 0.00023 0.00023 1.73982 D6 1.68809 0.00000 0.00000 -0.00028 -0.00028 1.68781 D7 -0.09520 0.00000 0.00000 0.00007 0.00007 -0.09514 D8 -2.81014 0.00000 0.00000 -0.00024 -0.00024 -2.81038 D9 0.00043 0.00000 0.00000 -0.00066 -0.00066 -0.00023 D10 2.89331 0.00000 0.00000 -0.00054 -0.00054 2.89277 D11 -2.89263 0.00000 0.00000 -0.00056 -0.00056 -2.89319 D12 0.00025 0.00000 0.00000 -0.00044 -0.00044 -0.00019 D13 0.99606 -0.00001 0.00000 0.00086 0.00086 0.99693 D14 -1.00176 0.00001 0.00000 0.00077 0.00077 -1.00098 D15 3.11021 -0.00001 0.00000 0.00083 0.00083 3.11104 D16 1.11240 0.00001 0.00000 0.00074 0.00074 1.11314 D17 -1.12740 -0.00001 0.00000 0.00066 0.00066 -1.12673 D18 -3.12521 0.00001 0.00000 0.00057 0.00057 -3.12464 D19 2.43250 0.00000 0.00000 -0.00062 -0.00062 2.43188 D20 -1.74385 0.00000 0.00000 -0.00084 -0.00084 -1.74469 D21 0.30071 0.00000 0.00000 -0.00089 -0.00089 0.29982 D22 -0.55148 0.00000 0.00000 0.00201 0.00201 -0.54947 D23 -2.72655 0.00000 0.00000 0.00222 0.00222 -2.72434 D24 1.55698 0.00000 0.00000 0.00220 0.00220 1.55918 D25 1.21241 0.00000 0.00000 0.00175 0.00175 1.21416 D26 -0.96266 0.00000 0.00000 0.00196 0.00196 -0.96071 D27 -2.96232 0.00000 0.00000 0.00195 0.00195 -2.96037 D28 1.61208 0.00000 0.00000 0.00194 0.00194 1.61403 D29 -0.56299 0.00000 0.00000 0.00215 0.00215 -0.56084 D30 -2.56265 0.00000 0.00000 0.00214 0.00214 -2.56051 D31 3.00439 0.00000 0.00000 0.00171 0.00171 3.00610 D32 0.82931 0.00000 0.00000 0.00192 0.00192 0.83123 D33 -1.17034 0.00000 0.00000 0.00190 0.00190 -1.16844 D34 1.15223 0.00001 0.00000 0.00031 0.00031 1.15253 D35 -1.73971 0.00001 0.00000 0.00020 0.00020 -1.73952 D36 1.20432 0.00000 0.00000 -0.00024 -0.00024 1.20408 D37 -1.68762 0.00000 0.00000 -0.00035 -0.00035 -1.68797 D38 2.98720 0.00000 0.00000 0.00015 0.00015 2.98735 D39 0.09526 0.00000 0.00000 0.00004 0.00004 0.09530 D40 -0.58080 0.00000 0.00000 -0.00033 -0.00033 -0.58113 D41 2.81045 0.00000 0.00000 -0.00044 -0.00044 2.81001 D42 -0.99698 -0.00001 0.00000 0.00085 0.00085 -0.99613 D43 1.00080 0.00001 0.00000 0.00100 0.00100 1.00180 D44 -3.11111 -0.00001 0.00000 0.00084 0.00084 -3.11027 D45 -1.11333 0.00001 0.00000 0.00099 0.00099 -1.11234 D46 1.12670 -0.00001 0.00000 0.00066 0.00066 1.12736 D47 3.12448 0.00001 0.00000 0.00081 0.00081 3.12529 D48 2.72420 0.00000 0.00000 0.00225 0.00225 2.72645 D49 -1.55936 0.00000 0.00000 0.00233 0.00233 -1.55702 D50 0.54929 0.00000 0.00000 0.00219 0.00219 0.55148 D51 0.96049 0.00000 0.00000 0.00183 0.00183 0.96232 D52 2.96012 0.00000 0.00000 0.00191 0.00191 2.96203 D53 -1.21442 0.00000 0.00000 0.00177 0.00177 -1.21265 D54 0.56057 0.00000 0.00000 0.00205 0.00205 0.56261 D55 2.56020 0.00000 0.00000 0.00212 0.00212 2.56232 D56 -1.61434 0.00000 0.00000 0.00198 0.00198 -1.61236 D57 -0.83141 0.00000 0.00000 0.00177 0.00177 -0.82964 D58 1.16822 0.00000 0.00000 0.00185 0.00185 1.17007 D59 -3.00632 0.00000 0.00000 0.00171 0.00171 -3.00461 D60 1.28084 0.00000 0.00000 -0.00107 -0.00107 1.27977 D61 -2.44405 -0.00001 0.00000 -0.00199 -0.00199 -2.44604 D62 0.00053 0.00001 0.00000 -0.00100 -0.00100 -0.00047 D63 1.77367 -0.00001 0.00000 -0.00111 -0.00111 1.77256 D64 -1.91758 0.00001 0.00000 -0.00051 -0.00051 -1.91810 D65 -1.77211 0.00000 0.00000 -0.00112 -0.00112 -1.77323 D66 0.00103 -0.00001 0.00000 -0.00123 -0.00123 -0.00019 D67 2.59297 0.00000 0.00000 -0.00063 -0.00063 2.59234 D68 1.91785 0.00001 0.00000 -0.00025 -0.00025 1.91761 D69 -2.59219 0.00000 0.00000 -0.00035 -0.00035 -2.59254 D70 -0.00026 0.00001 0.00000 0.00024 0.00024 -0.00002 D71 2.16181 -0.00001 0.00000 -0.00093 -0.00093 2.16088 D72 -2.47084 -0.00001 0.00000 -0.00070 -0.00070 -2.47154 D73 0.18872 -0.00001 0.00000 -0.00134 -0.00134 0.18737 D74 -0.42670 0.00000 0.00000 0.00119 0.00119 -0.42551 D75 0.34007 0.00001 0.00000 0.00260 0.00260 0.34267 D76 -2.16205 0.00000 0.00000 0.00133 0.00133 -2.16071 D77 -0.18836 0.00000 0.00000 0.00103 0.00103 -0.18732 D78 2.47020 0.00001 0.00000 0.00143 0.00143 2.47163 D79 0.00148 0.00000 0.00000 -0.00281 -0.00281 -0.00132 D80 2.16893 0.00000 0.00000 -0.00304 -0.00304 2.16590 D81 -2.09569 0.00000 0.00000 -0.00307 -0.00307 -2.09876 D82 -2.16574 0.00000 0.00000 -0.00297 -0.00297 -2.16870 D83 0.00171 0.00000 0.00000 -0.00320 -0.00320 -0.00148 D84 2.02028 0.00000 0.00000 -0.00323 -0.00323 2.01705 D85 2.09893 0.00000 0.00000 -0.00303 -0.00303 2.09590 D86 -2.01681 0.00000 0.00000 -0.00326 -0.00326 -2.02007 D87 0.00176 0.00000 0.00000 -0.00330 -0.00330 -0.00154 D88 0.62086 0.00000 0.00000 -0.00179 -0.00179 0.61907 D89 -1.57276 0.00000 0.00000 -0.00161 -0.00161 -1.57436 D90 2.65054 0.00000 0.00000 -0.00164 -0.00164 2.64890 D91 -0.30372 0.00001 0.00000 0.00196 0.00196 -0.30176 D92 1.78088 0.00002 0.00000 0.00206 0.00206 1.78294 D93 -2.37834 0.00001 0.00000 0.00205 0.00205 -2.37629 D94 0.30361 0.00000 0.00000 -0.00189 -0.00189 0.30172 D95 -1.78107 0.00001 0.00000 -0.00185 -0.00184 -1.78292 D96 2.37800 0.00001 0.00000 -0.00163 -0.00163 2.37638 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006030 0.001800 NO RMS Displacement 0.001150 0.001200 YES Predicted change in Energy=-1.440326D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.631773 1.050280 0.076269 2 6 0 -2.301940 0.398800 -1.097974 3 6 0 -2.311912 3.131492 -1.079301 4 6 0 -2.637068 2.461664 0.085891 5 1 0 -3.099868 0.503325 0.890802 6 1 0 -3.109373 2.993927 0.907693 7 6 0 -4.123937 1.075512 -2.329924 8 1 0 -3.790660 0.427253 -3.128745 9 6 0 -4.128568 2.458884 -2.320822 10 1 0 -3.799462 3.119637 -3.111108 11 1 0 -2.453036 4.210264 -1.125047 12 1 0 -2.435170 -0.680257 -1.158389 13 6 0 -1.297636 2.554207 -2.044747 14 1 0 -1.465192 2.953993 -3.053901 15 1 0 -0.302917 2.916273 -1.750404 16 6 0 -1.292669 0.996601 -2.056159 17 1 0 -1.459224 0.610568 -3.070839 18 1 0 -0.295213 0.636593 -1.768645 19 8 0 -5.189459 0.614655 -1.560271 20 8 0 -5.197040 2.902682 -1.545300 21 6 0 -5.992639 1.754210 -1.288225 22 1 0 -6.878661 1.755505 -1.947724 23 1 0 -6.295468 1.746433 -0.237450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382773 0.000000 3 C 2.401894 2.732773 0.000000 4 C 1.411427 2.401927 1.382776 0.000000 5 H 1.087078 2.145424 3.377786 2.167293 0.000000 6 H 2.167287 3.377771 2.145464 1.087077 2.490678 7 C 2.831423 2.301154 3.012398 3.157271 3.427709 8 H 3.464577 2.518160 3.701327 3.975360 4.079184 9 C 3.157626 3.012618 2.300872 2.831404 3.898328 10 H 3.975564 3.701112 2.518170 3.464807 4.832163 11 H 3.385351 3.814553 1.088925 2.134910 4.268892 12 H 2.134899 1.088929 3.814561 3.385360 2.458022 13 C 2.922401 2.559450 1.514629 2.518385 4.008941 14 H 3.844865 3.324876 2.155802 3.387325 4.923273 15 H 3.498890 3.280156 2.129028 3.004482 4.541060 16 C 2.518596 1.514632 2.559466 2.922704 3.491972 17 H 3.387108 2.155739 3.323907 3.844323 4.289267 18 H 3.005720 2.129154 3.281279 3.500639 3.867364 19 O 3.067539 2.932248 3.853061 3.554715 3.222816 20 O 3.555485 3.853717 2.931462 3.067367 4.011189 21 C 3.694967 3.936317 3.935518 3.694393 3.831578 22 H 4.757095 4.848618 4.847957 4.756612 4.889219 23 H 3.742420 4.301730 4.300676 3.741656 3.609726 6 7 8 9 10 6 H 0.000000 7 C 3.897669 0.000000 8 H 4.831646 1.081401 0.000000 9 C 3.427585 1.383409 2.212339 0.000000 10 H 4.079557 2.212234 2.692456 1.081415 0.000000 11 H 2.458107 3.751041 4.484999 2.702706 2.635672 12 H 4.268826 2.703174 2.635571 3.751406 4.484819 13 C 3.491798 3.202474 3.451688 2.845959 2.777764 14 H 4.289423 3.334929 3.434794 2.806440 2.340838 15 H 3.866227 4.280705 4.501044 3.894893 3.757486 16 C 4.009258 2.845567 2.777509 3.201662 3.450248 17 H 4.922612 2.804607 2.339349 3.332295 3.431292 18 H 4.543051 3.894459 3.756573 4.280216 4.499719 19 O 4.009806 1.392872 2.109945 2.259449 3.257626 20 O 3.222399 2.259588 3.257753 1.392848 2.109988 21 C 3.830428 2.244508 3.161810 2.244456 3.161854 22 H 4.888213 2.863036 3.562978 2.863033 3.563115 23 H 3.608156 3.089357 4.046466 3.089252 4.046436 11 12 13 14 15 11 H 0.000000 12 H 4.890667 0.000000 13 C 2.218856 3.541380 0.000000 14 H 2.504901 4.212077 1.098314 0.000000 15 H 2.586213 4.222797 1.098725 1.746829 0.000000 16 C 3.541335 2.218817 1.557656 2.203778 2.181338 17 H 4.210888 2.505227 2.203793 2.343493 2.897735 18 H 4.223925 2.585715 2.181359 2.896736 2.279766 19 O 4.539366 3.069921 4.375257 4.644738 5.404803 20 O 3.068541 4.540383 3.946675 4.025568 4.898438 21 C 4.311336 4.312664 4.822383 5.005483 5.825542 22 H 5.127260 5.128411 5.638722 5.653817 6.680324 23 H 4.650008 4.651758 5.375606 5.720328 6.290327 16 17 18 19 20 16 C 0.000000 17 H 1.098334 0.000000 18 H 1.098721 1.746799 0.000000 19 O 3.946740 4.024486 4.898729 0.000000 20 O 4.374727 4.642449 5.404901 2.288089 0.000000 21 C 4.822179 5.003747 5.825850 1.420455 1.420582 22 H 5.638351 5.651776 6.680256 2.074864 2.075044 23 H 5.375680 5.719050 6.291212 2.062531 2.062504 21 22 23 21 C 0.000000 22 H 1.104525 0.000000 23 H 1.093569 1.806996 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 0.813814 -0.706024 1.466628 2 6 0 1.103215 -1.366432 0.286725 3 6 0 1.102413 1.366341 0.287177 4 6 0 0.813254 0.705403 1.466844 5 1 0 0.370764 -1.245957 2.299645 6 1 0 0.369613 1.244721 2.299943 7 6 0 -0.755782 -0.691861 -0.889879 8 1 0 -0.450710 -1.346552 -1.694701 9 6 0 -0.755783 0.691548 -0.890014 10 1 0 -0.450503 1.345904 -1.695049 11 1 0 0.963254 2.445251 0.238729 12 1 0 0.964711 -2.445416 0.237996 13 6 0 2.082920 0.779228 -0.706808 14 1 0 1.883862 1.172826 -1.712666 15 1 0 3.087820 1.139917 -0.447434 16 6 0 2.082635 -0.778428 -0.707809 17 1 0 1.881938 -1.170667 -1.713894 18 1 0 3.087787 -1.139847 -0.450452 19 8 0 -1.797130 -1.143996 -0.082871 20 8 0 -1.797055 1.144093 -0.083180 21 6 0 -2.587458 0.000034 0.207418 22 1 0 -3.494466 -0.000106 -0.422911 23 1 0 -2.855952 0.000289 1.267514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534576 0.9990953 0.9274612 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1517840806 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_endots_tsb3ylpopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000100 0.000021 -0.000027 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586508 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0093 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 0.000005381 -0.000003264 -0.000002644 2 6 -0.000004723 0.000000130 -0.000002839 3 6 0.000003928 0.000002032 0.000002589 4 6 -0.000000505 0.000004140 0.000001062 5 1 0.000001277 -0.000000175 -0.000000446 6 1 0.000002166 0.000000435 0.000000411 7 6 -0.000033526 0.000010656 0.000012410 8 1 0.000001248 0.000003924 -0.000002023 9 6 0.000047527 0.000006949 -0.000012355 10 1 -0.000005937 0.000002359 0.000006756 11 1 0.000000411 0.000000228 -0.000000889 12 1 -0.000000477 -0.000000026 -0.000001463 13 6 -0.000001190 0.000000416 -0.000000851 14 1 -0.000002794 0.000000013 -0.000000750 15 1 0.000000561 0.000001313 -0.000003838 16 6 -0.000004393 -0.000001735 -0.000005343 17 1 0.000003053 -0.000002352 0.000003945 18 1 0.000000134 0.000000670 0.000000112 19 8 0.000024835 -0.000032275 0.000008651 20 8 -0.000031538 -0.000037854 -0.000010767 21 6 -0.000003163 0.000041787 0.000005507 22 1 -0.000003151 0.000011280 0.000002367 23 1 0.000000875 -0.000008652 0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047527 RMS 0.000012325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025851 RMS 0.000004256 Search for a saddle point. Step number 13 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 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02717 0.00025 0.00207 0.00371 0.00463 Eigenvalues --- 0.00762 0.01019 0.01163 0.01201 0.01234 Eigenvalues --- 0.01546 0.01705 0.01914 0.02050 0.02793 Eigenvalues --- 0.03031 0.03239 0.03459 0.03499 0.03823 Eigenvalues --- 0.03984 0.05165 0.05495 0.05983 0.06252 Eigenvalues --- 0.06405 0.06887 0.07467 0.07932 0.08378 Eigenvalues --- 0.09075 0.09615 0.10072 0.10963 0.11549 Eigenvalues --- 0.11655 0.12030 0.13461 0.15943 0.18142 Eigenvalues --- 0.22144 0.23151 0.24433 0.25826 0.26610 Eigenvalues --- 0.27442 0.28794 0.29272 0.29890 0.30289 Eigenvalues --- 0.31561 0.32735 0.33034 0.33656 0.34672 Eigenvalues --- 0.35111 0.35149 0.35981 0.36071 0.37444 Eigenvalues --- 0.42433 0.45399 0.47478 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.49833 -0.47029 0.22253 -0.20664 -0.19432 D63 D72 R5 R10 D65 1 0.17844 0.17712 -0.17580 -0.15964 -0.15210 RFO step: Lambda0=4.371524150D-11 Lambda=-5.44494385D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054904 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66721 0.00000 0.00000 0.00001 0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34855 0.00000 0.00000 -0.00016 -0.00016 4.34839 R5 4.75863 0.00000 0.00000 0.00014 0.00014 4.75878 R6 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 2.61307 0.00000 0.00000 0.00000 0.00000 2.61306 R9 4.34802 0.00000 0.00000 0.00023 0.00023 4.34824 R10 4.75865 0.00000 0.00000 -0.00013 -0.00013 4.75853 R11 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R12 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R14 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R15 2.61426 0.00000 0.00000 -0.00001 -0.00001 2.61425 R16 2.63215 0.00000 0.00000 -0.00002 -0.00002 2.63213 R17 4.42073 0.00000 0.00000 0.00160 0.00160 4.42233 R18 2.04358 0.00000 0.00000 -0.00002 -0.00002 2.04356 R19 2.63210 0.00001 0.00000 0.00001 0.00001 2.63211 R20 2.07551 0.00000 0.00000 0.00001 0.00001 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R23 2.07555 0.00000 0.00000 -0.00002 -0.00002 2.07553 R24 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R25 2.68427 0.00003 0.00000 0.00011 0.00011 2.68438 R26 2.68451 -0.00003 0.00000 -0.00010 -0.00010 2.68441 R27 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R28 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06896 0.00000 0.00000 -0.00002 -0.00003 2.06893 A2 2.09665 0.00000 0.00000 0.00004 0.00004 2.09669 A3 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69836 0.00000 0.00000 0.00012 0.00012 1.69847 A5 2.13944 0.00000 0.00000 0.00014 0.00014 2.13958 A6 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A7 2.10622 0.00000 0.00000 -0.00017 -0.00017 2.10605 A8 1.73639 0.00000 0.00000 -0.00012 -0.00012 1.73627 A9 1.64371 0.00000 0.00000 0.00025 0.00025 1.64396 A10 1.46472 0.00000 0.00000 0.00008 0.00008 1.46480 A11 1.44981 0.00000 0.00000 0.00006 0.00006 1.44987 A12 2.02365 0.00000 0.00000 0.00004 0.00004 2.02369 A13 1.69856 0.00000 0.00000 -0.00008 -0.00008 1.69848 A14 2.13970 0.00000 0.00000 -0.00010 -0.00010 2.13960 A15 2.07695 0.00000 0.00000 -0.00001 -0.00001 2.07694 A16 2.10593 0.00000 0.00000 0.00016 0.00016 2.10609 A17 1.73616 0.00000 0.00000 0.00011 0.00011 1.73626 A18 1.64423 0.00000 0.00000 -0.00029 -0.00029 1.64394 A19 1.46481 0.00000 0.00000 -0.00009 -0.00009 1.46472 A20 1.44999 0.00000 0.00000 -0.00010 -0.00010 1.44989 A21 2.02372 0.00000 0.00000 -0.00004 -0.00004 2.02368 A22 2.06891 0.00000 0.00000 0.00003 0.00003 2.06894 A23 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A24 2.09671 0.00000 0.00000 -0.00004 -0.00004 2.09667 A25 1.86836 0.00000 0.00000 0.00001 0.00001 1.86837 A26 1.78500 0.00000 0.00000 -0.00022 -0.00022 1.78478 A27 2.22099 -0.00001 0.00000 -0.00010 -0.00010 2.22089 A28 2.03263 0.00000 0.00000 0.00000 0.00000 2.03263 A29 1.90145 0.00001 0.00000 0.00010 0.00010 1.90155 A30 0.91692 0.00000 0.00000 -0.00015 -0.00015 0.91677 A31 1.81511 0.00000 0.00000 0.00031 0.00031 1.81541 A32 1.86840 0.00000 0.00000 -0.00001 -0.00001 1.86839 A33 1.78452 0.00001 0.00000 0.00031 0.00031 1.78482 A34 2.22077 0.00001 0.00000 0.00010 0.00010 2.22087 A35 1.90165 -0.00001 0.00000 -0.00009 -0.00009 1.90156 A36 2.03272 0.00000 0.00000 -0.00006 -0.00006 2.03266 A37 1.92279 0.00000 0.00000 -0.00006 -0.00006 1.92273 A38 1.88589 0.00000 0.00000 0.00009 0.00009 1.88598 A39 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A40 1.83829 0.00000 0.00000 -0.00005 -0.00005 1.83824 A41 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A42 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A43 1.96916 0.00000 0.00000 0.00001 0.00001 1.96918 A44 1.92268 0.00000 0.00000 0.00006 0.00006 1.92274 A45 1.88606 0.00000 0.00000 -0.00010 -0.00010 1.88596 A46 1.93665 0.00000 0.00000 0.00002 0.00002 1.93666 A47 1.90565 0.00000 0.00000 -0.00003 -0.00003 1.90562 A48 1.83823 0.00000 0.00000 0.00003 0.00003 1.83825 A49 1.77373 0.00000 0.00000 -0.00069 -0.00069 1.77303 A50 1.84724 -0.00001 0.00000 -0.00003 -0.00003 1.84721 A51 1.84709 0.00002 0.00000 0.00012 0.00012 1.84720 A52 1.87260 0.00000 0.00000 0.00001 0.00001 1.87261 A53 1.91789 0.00001 0.00000 0.00005 0.00005 1.91794 A54 1.91230 -0.00001 0.00000 -0.00008 -0.00008 1.91221 A55 1.91799 -0.00001 0.00000 -0.00003 -0.00003 1.91796 A56 1.91210 0.00001 0.00000 0.00008 0.00008 1.91219 A57 1.93007 0.00000 0.00000 -0.00002 -0.00002 1.93005 D1 -1.15221 0.00000 0.00000 -0.00015 -0.00015 -1.15236 D2 -1.20421 0.00000 0.00000 0.00013 0.00013 -1.20409 D3 -2.98716 0.00000 0.00000 -0.00009 -0.00009 -2.98725 D4 0.58079 0.00000 0.00000 0.00018 0.00018 0.58096 D5 1.73982 0.00000 0.00000 -0.00012 -0.00012 1.73970 D6 1.68781 0.00000 0.00000 0.00016 0.00016 1.68797 D7 -0.09514 0.00000 0.00000 -0.00006 -0.00006 -0.09519 D8 -2.81038 0.00000 0.00000 0.00022 0.00022 -2.81016 D9 -0.00023 0.00000 0.00000 0.00029 0.00029 0.00006 D10 2.89277 0.00000 0.00000 0.00026 0.00026 2.89302 D11 -2.89319 0.00000 0.00000 0.00025 0.00025 -2.89294 D12 -0.00019 0.00000 0.00000 0.00021 0.00021 0.00002 D13 0.99693 0.00000 0.00000 -0.00051 -0.00051 0.99641 D14 -1.00098 -0.00001 0.00000 -0.00054 -0.00054 -1.00152 D15 3.11104 0.00000 0.00000 -0.00049 -0.00049 3.11056 D16 1.11314 0.00000 0.00000 -0.00051 -0.00051 1.11262 D17 -1.12673 0.00000 0.00000 -0.00041 -0.00041 -1.12714 D18 -3.12464 -0.00001 0.00000 -0.00043 -0.00043 -3.12507 D19 2.43188 0.00000 0.00000 0.00031 0.00031 2.43219 D20 -1.74469 0.00000 0.00000 0.00042 0.00042 -1.74427 D21 0.29982 0.00000 0.00000 0.00044 0.00044 0.30026 D22 -0.54947 0.00000 0.00000 -0.00115 -0.00115 -0.55061 D23 -2.72434 0.00000 0.00000 -0.00123 -0.00123 -2.72556 D24 1.55918 0.00000 0.00000 -0.00124 -0.00124 1.55794 D25 1.21416 0.00000 0.00000 -0.00088 -0.00088 1.21328 D26 -0.96071 0.00000 0.00000 -0.00096 -0.00096 -0.96167 D27 -2.96037 0.00000 0.00000 -0.00098 -0.00098 -2.96135 D28 1.61403 0.00000 0.00000 -0.00099 -0.00099 1.61304 D29 -0.56084 0.00000 0.00000 -0.00107 -0.00107 -0.56191 D30 -2.56051 0.00000 0.00000 -0.00108 -0.00108 -2.56159 D31 3.00610 0.00000 0.00000 -0.00088 -0.00088 3.00522 D32 0.83123 0.00000 0.00000 -0.00096 -0.00096 0.83027 D33 -1.16844 0.00000 0.00000 -0.00097 -0.00097 -1.16941 D34 1.15253 0.00000 0.00000 -0.00018 -0.00018 1.15235 D35 -1.73952 0.00000 0.00000 -0.00015 -0.00015 -1.73967 D36 1.20408 0.00000 0.00000 0.00009 0.00009 1.20417 D37 -1.68797 0.00000 0.00000 0.00012 0.00012 -1.68785 D38 2.98735 0.00000 0.00000 -0.00011 -0.00011 2.98724 D39 0.09530 0.00000 0.00000 -0.00008 -0.00008 0.09522 D40 -0.58113 0.00000 0.00000 0.00018 0.00018 -0.58095 D41 2.81001 0.00000 0.00000 0.00020 0.00020 2.81021 D42 -0.99613 0.00000 0.00000 -0.00049 -0.00049 -0.99662 D43 1.00180 -0.00001 0.00000 -0.00046 -0.00046 1.00134 D44 -3.11027 0.00000 0.00000 -0.00049 -0.00049 -3.11076 D45 -1.11234 -0.00001 0.00000 -0.00046 -0.00046 -1.11280 D46 1.12736 0.00000 0.00000 -0.00040 -0.00040 1.12696 D47 3.12529 -0.00001 0.00000 -0.00037 -0.00037 3.12492 D48 2.72645 0.00000 0.00000 -0.00117 -0.00117 2.72528 D49 -1.55702 0.00000 0.00000 -0.00121 -0.00121 -1.55824 D50 0.55148 0.00000 0.00000 -0.00114 -0.00114 0.55034 D51 0.96232 0.00000 0.00000 -0.00093 -0.00093 0.96139 D52 2.96203 0.00000 0.00000 -0.00097 -0.00097 2.96106 D53 -1.21265 0.00000 0.00000 -0.00090 -0.00090 -1.21355 D54 0.56261 0.00000 0.00000 -0.00103 -0.00103 0.56158 D55 2.56232 0.00000 0.00000 -0.00107 -0.00107 2.56125 D56 -1.61236 0.00000 0.00000 -0.00100 -0.00100 -1.61336 D57 -0.82964 0.00000 0.00000 -0.00089 -0.00089 -0.83053 D58 1.17007 0.00000 0.00000 -0.00093 -0.00093 1.16914 D59 -3.00461 0.00000 0.00000 -0.00086 -0.00086 -3.00547 D60 1.27977 0.00000 0.00000 0.00080 0.00080 1.28057 D61 -2.44604 0.00000 0.00000 0.00086 0.00086 -2.44518 D62 -0.00047 0.00000 0.00000 0.00059 0.00059 0.00012 D63 1.77256 0.00000 0.00000 0.00040 0.00040 1.77296 D64 -1.91810 -0.00001 0.00000 0.00028 0.00028 -1.91781 D65 -1.77323 0.00000 0.00000 0.00042 0.00042 -1.77281 D66 -0.00019 0.00000 0.00000 0.00023 0.00023 0.00003 D67 2.59234 0.00000 0.00000 0.00011 0.00011 2.59245 D68 1.91761 0.00000 0.00000 0.00039 0.00039 1.91800 D69 -2.59254 0.00000 0.00000 0.00020 0.00020 -2.59235 D70 -0.00002 -0.00001 0.00000 0.00008 0.00008 0.00007 D71 2.16088 0.00000 0.00000 -0.00031 -0.00031 2.16057 D72 -2.47154 0.00000 0.00000 -0.00025 -0.00025 -2.47178 D73 0.18737 0.00000 0.00000 -0.00026 -0.00026 0.18711 D74 -0.42551 0.00000 0.00000 -0.00059 -0.00059 -0.42610 D75 0.34267 0.00000 0.00000 -0.00142 -0.00142 0.34125 D76 -2.16071 0.00000 0.00000 0.00001 0.00001 -2.16071 D77 -0.18732 0.00000 0.00000 0.00011 0.00011 -0.18722 D78 2.47163 0.00000 0.00000 0.00006 0.00006 2.47169 D79 -0.00132 0.00000 0.00000 0.00151 0.00151 0.00019 D80 2.16590 0.00000 0.00000 0.00161 0.00161 2.16751 D81 -2.09876 0.00000 0.00000 0.00164 0.00164 -2.09712 D82 -2.16870 0.00000 0.00000 0.00158 0.00158 -2.16712 D83 -0.00148 0.00000 0.00000 0.00169 0.00169 0.00021 D84 2.01705 0.00000 0.00000 0.00172 0.00172 2.01876 D85 2.09590 0.00000 0.00000 0.00162 0.00162 2.09752 D86 -2.02007 0.00000 0.00000 0.00173 0.00173 -2.01834 D87 -0.00154 0.00000 0.00000 0.00176 0.00176 0.00022 D88 0.61907 0.00000 0.00000 0.00088 0.00088 0.61995 D89 -1.57436 0.00000 0.00000 0.00081 0.00081 -1.57356 D90 2.64890 0.00000 0.00000 0.00081 0.00081 2.64971 D91 -0.30176 0.00000 0.00000 0.00034 0.00034 -0.30142 D92 1.78294 -0.00001 0.00000 0.00033 0.00033 1.78328 D93 -2.37629 0.00000 0.00000 0.00028 0.00028 -2.37600 D94 0.30172 0.00000 0.00000 -0.00026 -0.00026 0.30146 D95 -1.78292 -0.00001 0.00000 -0.00031 -0.00031 -1.78323 D96 2.37638 -0.00001 0.00000 -0.00032 -0.00032 2.37606 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002860 0.001800 NO RMS Displacement 0.000549 0.001200 YES Predicted change in Energy=-2.720287D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.632057 1.050320 0.076226 2 6 0 -2.302286 0.398822 -1.098023 3 6 0 -2.311594 3.131524 -1.079240 4 6 0 -2.636829 2.461711 0.085936 5 1 0 -3.100444 0.503491 0.890676 6 1 0 -3.108848 2.994101 0.907821 7 6 0 -4.123865 1.075859 -2.330252 8 1 0 -3.790385 0.428022 -3.129333 9 6 0 -4.128616 2.459220 -2.320611 10 1 0 -3.799653 3.120391 -3.110595 11 1 0 -2.452433 4.210339 -1.124898 12 1 0 -2.435811 -0.680191 -1.158543 13 6 0 -1.297859 2.554038 -2.045138 14 1 0 -1.466354 2.953269 -3.054363 15 1 0 -0.302998 2.916555 -1.751836 16 6 0 -1.292451 0.996424 -2.055735 17 1 0 -1.458008 0.609806 -3.070342 18 1 0 -0.295143 0.636869 -1.767131 19 8 0 -5.189399 0.614480 -1.560948 20 8 0 -5.197197 2.902509 -1.544938 21 6 0 -5.992626 1.753910 -1.288205 22 1 0 -6.878813 1.755491 -1.947484 23 1 0 -6.295218 1.745541 -0.237365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401918 2.732782 0.000000 4 C 1.411432 2.401913 1.382774 0.000000 5 H 1.087078 2.145446 3.377782 2.167296 0.000000 6 H 2.167295 3.377784 2.145440 1.087077 2.490683 7 C 2.831480 2.301069 3.012492 3.157503 3.427736 8 H 3.464763 2.518236 3.701165 3.975492 4.079484 9 C 3.157454 3.012548 2.300992 2.831414 3.897997 10 H 3.975462 3.701282 2.518103 3.464654 4.831897 11 H 3.385363 3.814568 1.088927 2.134906 4.268862 12 H 2.134908 1.088926 3.814562 3.385363 2.458076 13 C 2.922574 2.559464 1.514631 2.518500 4.009123 14 H 3.844563 3.324342 2.155763 3.387200 4.922906 15 H 3.499880 3.280793 2.129097 3.005171 4.542186 16 C 2.518473 1.514631 2.559462 2.922528 3.491871 17 H 3.387231 2.155774 3.324478 3.844641 4.289355 18 H 3.005008 2.129083 3.280636 3.499628 3.866710 19 O 3.067620 2.931933 3.853480 3.555292 3.222811 20 O 3.555098 3.853400 2.931898 3.067497 4.010471 21 C 3.694609 3.935866 3.935921 3.694674 3.830899 22 H 4.756848 4.848374 4.848381 4.756887 4.888633 23 H 3.741714 4.300918 4.301042 3.741822 3.608566 6 7 8 9 10 6 H 0.000000 7 C 3.898080 0.000000 8 H 4.831963 1.081403 0.000000 9 C 3.427652 1.383402 2.212283 0.000000 10 H 4.079317 2.212274 2.692450 1.081406 0.000000 11 H 2.458061 3.751203 4.484841 2.702913 2.635523 12 H 4.268871 2.702987 2.635720 3.751252 4.484974 13 C 3.491891 3.201970 3.450812 2.845709 2.777575 14 H 4.289331 3.333372 3.432727 2.805373 2.339952 15 H 3.866857 4.280391 4.500240 3.894614 3.756909 16 C 4.009075 2.845799 2.777655 3.202150 3.451090 17 H 4.922999 2.805661 2.340194 3.333854 3.433360 18 H 4.541899 3.894731 3.757116 4.280516 4.500485 19 O 4.010749 1.392861 2.109938 2.259516 3.257666 20 O 3.222672 2.259515 3.257686 1.392853 2.109949 21 C 3.831028 2.244522 3.161898 2.244517 3.161883 22 H 4.888717 2.863241 3.563331 2.863222 3.563286 23 H 3.608781 3.089243 4.046421 3.089242 4.046419 11 12 13 14 15 11 H 0.000000 12 H 4.890674 0.000000 13 C 2.218832 3.541359 0.000000 14 H 2.505078 4.211414 1.098322 0.000000 15 H 2.585923 4.223443 1.098723 1.746803 0.000000 16 C 3.541365 2.218843 1.557659 2.203801 2.181347 17 H 4.211588 2.505028 2.203799 2.343533 2.897171 18 H 4.223275 2.586017 2.181345 2.897311 2.279751 19 O 4.539970 3.069259 4.374975 4.643413 5.404896 20 O 3.069297 4.539856 3.946704 4.024939 4.898591 21 C 4.312038 4.311913 4.822239 5.004489 5.825681 22 H 5.127940 5.127889 5.638640 5.652837 6.680396 23 H 4.650800 4.650567 5.375435 5.719442 6.290596 16 17 18 19 20 16 C 0.000000 17 H 1.098321 0.000000 18 H 1.098724 1.746810 0.000000 19 O 3.946758 4.025118 4.898648 0.000000 20 O 4.375056 4.643801 5.404871 2.288098 0.000000 21 C 4.822295 5.004773 5.825672 1.420515 1.420527 22 H 5.638736 5.653188 6.680460 2.074954 2.074976 23 H 5.375437 5.719638 6.290488 2.062525 2.062515 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093570 1.806984 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 0.813535 -0.705628 1.466789 2 6 0 1.102804 -1.366382 0.287049 3 6 0 1.102835 1.366400 0.286867 4 6 0 0.813588 0.705805 1.466703 5 1 0 0.370181 -1.245187 2.299885 6 1 0 0.370290 1.245496 2.299744 7 6 0 -0.755773 -0.691686 -0.889979 8 1 0 -0.450566 -1.346189 -1.694906 9 6 0 -0.755792 0.691717 -0.889938 10 1 0 -0.450625 1.346261 -1.694849 11 1 0 0.964029 2.445348 0.238217 12 1 0 0.963935 -2.445326 0.238512 13 6 0 2.082724 0.778763 -0.707420 14 1 0 1.882722 1.171555 -1.713415 15 1 0 3.087762 1.139902 -0.449216 16 6 0 2.082812 -0.778897 -0.707212 17 1 0 1.883063 -1.171978 -1.713143 18 1 0 3.087837 -1.139850 -0.448694 19 8 0 -1.797152 -1.144069 -0.083170 20 8 0 -1.797121 1.144029 -0.083038 21 6 0 -2.587428 -0.000033 0.207536 22 1 0 -3.494609 0.000003 -0.422546 23 1 0 -2.855658 -0.000075 1.267700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534301 0.9990837 0.9274547 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1494364025 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_endots_tsb3ylpopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 -0.000005 0.000031 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586537 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0093 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 0.000001382 -0.000000603 -0.000001191 2 6 -0.000000224 0.000000386 -0.000001275 3 6 0.000000656 0.000000638 0.000000125 4 6 0.000001950 0.000001048 0.000000354 5 1 0.000001355 -0.000000079 -0.000000073 6 1 0.000001594 0.000000094 0.000000021 7 6 -0.000002220 0.000001123 0.000001647 8 1 -0.000000028 0.000000122 0.000000705 9 6 0.000006504 -0.000000487 -0.000001614 10 1 -0.000001586 0.000000121 0.000001455 11 1 0.000000080 -0.000000093 -0.000000632 12 1 0.000000124 -0.000000071 -0.000000913 13 6 -0.000000386 0.000000371 -0.000001101 14 1 -0.000000679 0.000000313 -0.000000854 15 1 -0.000000126 0.000000051 -0.000001426 16 6 -0.000001894 -0.000000992 -0.000001603 17 1 -0.000000984 0.000000327 0.000000030 18 1 -0.000000127 -0.000000303 -0.000001882 19 8 0.000001561 -0.000002213 0.000002307 20 8 -0.000005170 -0.000003470 -0.000000837 21 6 -0.000001749 0.000003510 0.000003649 22 1 -0.000000451 0.000001176 0.000001760 23 1 0.000000417 -0.000000968 0.000001348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006504 RMS 0.000001622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002938 RMS 0.000000633 Search for a saddle point. Step number 14 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 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02717 0.00039 0.00198 0.00371 0.00457 Eigenvalues --- 0.00756 0.01013 0.01156 0.01200 0.01234 Eigenvalues --- 0.01546 0.01708 0.01915 0.02050 0.02791 Eigenvalues --- 0.03039 0.03233 0.03460 0.03498 0.03819 Eigenvalues --- 0.03980 0.05162 0.05490 0.05985 0.06251 Eigenvalues --- 0.06401 0.06884 0.07462 0.07934 0.08382 Eigenvalues --- 0.09074 0.09619 0.10100 0.10968 0.11549 Eigenvalues --- 0.11656 0.12034 0.13462 0.15942 0.18141 Eigenvalues --- 0.22139 0.23147 0.24431 0.25843 0.26604 Eigenvalues --- 0.27441 0.28791 0.29272 0.29890 0.30289 Eigenvalues --- 0.31562 0.32744 0.33032 0.33657 0.34672 Eigenvalues --- 0.35111 0.35149 0.35981 0.36071 0.37474 Eigenvalues --- 0.42436 0.45399 0.47477 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.49729 -0.47068 0.22233 -0.20775 -0.19395 D63 D72 R5 R10 D65 1 0.17827 0.17796 -0.17436 -0.15882 -0.15335 RFO step: Lambda0=8.160555565D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011756 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34839 0.00000 0.00000 0.00002 0.00002 4.34841 R5 4.75878 0.00000 0.00000 -0.00009 -0.00009 4.75869 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R9 4.34824 0.00000 0.00000 0.00000 0.00000 4.34824 R10 4.75853 0.00000 0.00000 0.00005 0.00005 4.75857 R11 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R14 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R15 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R16 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63211 R17 4.42233 0.00000 0.00000 -0.00038 -0.00038 4.42194 R18 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R19 2.63211 0.00000 0.00000 0.00002 0.00002 2.63213 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R23 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.68438 0.00000 0.00000 0.00003 0.00003 2.68442 R26 2.68441 0.00000 0.00000 -0.00003 -0.00003 2.68438 R27 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R28 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 A2 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69847 0.00000 0.00000 -0.00001 -0.00001 1.69847 A5 2.13958 0.00000 0.00000 0.00000 0.00000 2.13958 A6 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A7 2.10605 0.00000 0.00000 0.00003 0.00003 2.10608 A8 1.73627 0.00000 0.00000 0.00001 0.00001 1.73628 A9 1.64396 0.00000 0.00000 -0.00005 -0.00005 1.64391 A10 1.46480 0.00000 0.00000 -0.00003 -0.00003 1.46477 A11 1.44987 0.00000 0.00000 -0.00001 -0.00001 1.44985 A12 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A13 1.69848 0.00000 0.00000 0.00002 0.00002 1.69850 A14 2.13960 0.00000 0.00000 0.00003 0.00003 2.13962 A15 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A16 2.10609 0.00000 0.00000 -0.00003 -0.00003 2.10606 A17 1.73626 0.00000 0.00000 -0.00002 -0.00002 1.73625 A18 1.64394 0.00000 0.00000 0.00002 0.00002 1.64397 A19 1.46472 0.00000 0.00000 0.00002 0.00002 1.46475 A20 1.44989 0.00000 0.00000 -0.00001 -0.00001 1.44988 A21 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A22 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A23 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A24 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A25 1.86837 0.00000 0.00000 -0.00002 -0.00002 1.86836 A26 1.78478 0.00000 0.00000 0.00005 0.00005 1.78483 A27 2.22089 0.00000 0.00000 -0.00001 -0.00001 2.22088 A28 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A29 1.90155 0.00000 0.00000 0.00001 0.00001 1.90157 A30 0.91677 0.00000 0.00000 0.00004 0.00004 0.91681 A31 1.81541 0.00000 0.00000 -0.00004 -0.00004 1.81538 A32 1.86839 0.00000 0.00000 0.00002 0.00002 1.86841 A33 1.78482 0.00000 0.00000 -0.00001 -0.00001 1.78481 A34 2.22087 0.00000 0.00000 0.00001 0.00001 2.22089 A35 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90155 A36 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A37 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A38 1.88598 0.00000 0.00000 -0.00002 -0.00002 1.88596 A39 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A40 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A41 1.93667 0.00000 0.00000 0.00000 0.00000 1.93666 A42 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A43 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A44 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92273 A45 1.88596 0.00000 0.00000 0.00002 0.00002 1.88598 A46 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A47 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A48 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83824 A49 1.77303 0.00000 0.00000 0.00014 0.00014 1.77317 A50 1.84721 0.00000 0.00000 -0.00001 -0.00001 1.84721 A51 1.84720 0.00000 0.00000 0.00002 0.00002 1.84723 A52 1.87261 0.00000 0.00000 0.00000 0.00000 1.87261 A53 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A54 1.91221 0.00000 0.00000 -0.00002 -0.00002 1.91219 A55 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A56 1.91219 0.00000 0.00000 0.00003 0.00003 1.91222 A57 1.93005 0.00000 0.00000 0.00000 0.00000 1.93004 D1 -1.15236 0.00000 0.00000 0.00003 0.00003 -1.15233 D2 -1.20409 0.00000 0.00000 -0.00002 -0.00002 -1.20411 D3 -2.98725 0.00000 0.00000 0.00002 0.00002 -2.98723 D4 0.58096 0.00000 0.00000 -0.00002 -0.00002 0.58094 D5 1.73970 0.00000 0.00000 0.00001 0.00001 1.73971 D6 1.68797 0.00000 0.00000 -0.00004 -0.00004 1.68793 D7 -0.09519 0.00000 0.00000 0.00000 0.00000 -0.09519 D8 -2.81016 0.00000 0.00000 -0.00004 -0.00004 -2.81020 D9 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D10 2.89302 0.00000 0.00000 -0.00005 -0.00005 2.89297 D11 -2.89294 0.00000 0.00000 -0.00006 -0.00006 -2.89300 D12 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D13 0.99641 0.00000 0.00000 0.00014 0.00014 0.99655 D14 -1.00152 0.00000 0.00000 0.00011 0.00011 -1.00141 D15 3.11056 0.00000 0.00000 0.00014 0.00014 3.11069 D16 1.11262 0.00000 0.00000 0.00010 0.00010 1.11273 D17 -1.12714 0.00000 0.00000 0.00012 0.00012 -1.12703 D18 -3.12507 0.00000 0.00000 0.00009 0.00009 -3.12499 D19 2.43219 0.00000 0.00000 -0.00007 -0.00007 2.43212 D20 -1.74427 0.00000 0.00000 -0.00009 -0.00009 -1.74436 D21 0.30026 0.00000 0.00000 -0.00009 -0.00009 0.30017 D22 -0.55061 0.00000 0.00000 0.00023 0.00023 -0.55038 D23 -2.72556 0.00000 0.00000 0.00023 0.00023 -2.72533 D24 1.55794 0.00000 0.00000 0.00024 0.00024 1.55819 D25 1.21328 0.00000 0.00000 0.00020 0.00020 1.21348 D26 -0.96167 0.00000 0.00000 0.00020 0.00020 -0.96147 D27 -2.96135 0.00000 0.00000 0.00021 0.00021 -2.96114 D28 1.61304 0.00000 0.00000 0.00022 0.00022 1.61326 D29 -0.56191 0.00000 0.00000 0.00023 0.00023 -0.56169 D30 -2.56159 0.00000 0.00000 0.00024 0.00024 -2.56136 D31 3.00522 0.00000 0.00000 0.00018 0.00018 3.00540 D32 0.83027 0.00000 0.00000 0.00019 0.00019 0.83046 D33 -1.16941 0.00000 0.00000 0.00020 0.00020 -1.16921 D34 1.15235 0.00000 0.00000 0.00002 0.00002 1.15237 D35 -1.73967 0.00000 0.00000 -0.00001 -0.00001 -1.73967 D36 1.20417 0.00000 0.00000 -0.00004 -0.00004 1.20413 D37 -1.68785 0.00000 0.00000 -0.00006 -0.00006 -1.68792 D38 2.98724 0.00000 0.00000 0.00001 0.00001 2.98725 D39 0.09522 0.00000 0.00000 -0.00001 -0.00001 0.09521 D40 -0.58095 0.00000 0.00000 -0.00002 -0.00002 -0.58097 D41 2.81021 0.00000 0.00000 -0.00004 -0.00004 2.81017 D42 -0.99662 0.00000 0.00000 0.00015 0.00015 -0.99648 D43 1.00134 0.00000 0.00000 0.00013 0.00013 1.00147 D44 -3.11076 0.00000 0.00000 0.00014 0.00014 -3.11062 D45 -1.11280 0.00000 0.00000 0.00012 0.00012 -1.11268 D46 1.12696 0.00000 0.00000 0.00012 0.00012 1.12709 D47 3.12492 0.00000 0.00000 0.00011 0.00011 3.12503 D48 2.72528 0.00000 0.00000 0.00023 0.00023 2.72551 D49 -1.55824 0.00000 0.00000 0.00024 0.00024 -1.55800 D50 0.55034 0.00000 0.00000 0.00023 0.00023 0.55056 D51 0.96139 0.00000 0.00000 0.00020 0.00020 0.96159 D52 2.96106 0.00000 0.00000 0.00020 0.00020 2.96126 D53 -1.21355 0.00000 0.00000 0.00019 0.00019 -1.21336 D54 0.56158 0.00000 0.00000 0.00022 0.00022 0.56180 D55 2.56125 0.00000 0.00000 0.00022 0.00022 2.56148 D56 -1.61336 0.00000 0.00000 0.00021 0.00021 -1.61315 D57 -0.83053 0.00000 0.00000 0.00020 0.00020 -0.83033 D58 1.16914 0.00000 0.00000 0.00020 0.00020 1.16934 D59 -3.00547 0.00000 0.00000 0.00019 0.00019 -3.00528 D60 1.28057 0.00000 0.00000 -0.00022 -0.00022 1.28036 D61 -2.44518 0.00000 0.00000 -0.00018 -0.00018 -2.44536 D62 0.00012 0.00000 0.00000 -0.00016 -0.00016 -0.00004 D63 1.77296 0.00000 0.00000 -0.00010 -0.00010 1.77285 D64 -1.91781 0.00000 0.00000 -0.00015 -0.00015 -1.91797 D65 -1.77281 0.00000 0.00000 -0.00007 -0.00007 -1.77288 D66 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D67 2.59245 0.00000 0.00000 -0.00006 -0.00006 2.59239 D68 1.91800 0.00000 0.00000 -0.00011 -0.00011 1.91789 D69 -2.59235 0.00000 0.00000 -0.00005 -0.00005 -2.59240 D70 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00003 D71 2.16057 0.00000 0.00000 0.00006 0.00006 2.16063 D72 -2.47178 0.00000 0.00000 0.00002 0.00002 -2.47176 D73 0.18711 0.00000 0.00000 0.00005 0.00005 0.18716 D74 -0.42610 0.00000 0.00000 0.00013 0.00013 -0.42597 D75 0.34125 0.00000 0.00000 0.00031 0.00031 0.34156 D76 -2.16071 0.00000 0.00000 0.00009 0.00009 -2.16062 D77 -0.18722 0.00000 0.00000 0.00010 0.00010 -0.18712 D78 2.47169 0.00000 0.00000 0.00007 0.00007 2.47176 D79 0.00019 0.00000 0.00000 -0.00030 -0.00030 -0.00012 D80 2.16751 0.00000 0.00000 -0.00032 -0.00032 2.16719 D81 -2.09712 0.00000 0.00000 -0.00033 -0.00033 -2.09744 D82 -2.16712 0.00000 0.00000 -0.00032 -0.00032 -2.16744 D83 0.00021 0.00000 0.00000 -0.00033 -0.00033 -0.00013 D84 2.01876 0.00000 0.00000 -0.00034 -0.00034 2.01842 D85 2.09752 0.00000 0.00000 -0.00033 -0.00033 2.09720 D86 -2.01834 0.00000 0.00000 -0.00034 -0.00034 -2.01868 D87 0.00022 0.00000 0.00000 -0.00035 -0.00035 -0.00013 D88 0.61995 0.00000 0.00000 -0.00019 -0.00019 0.61976 D89 -1.57356 0.00000 0.00000 -0.00018 -0.00018 -1.57374 D90 2.64971 0.00000 0.00000 -0.00018 -0.00018 2.64953 D91 -0.30142 0.00000 0.00000 0.00001 0.00001 -0.30141 D92 1.78328 0.00000 0.00000 0.00001 0.00001 1.78328 D93 -2.37600 0.00000 0.00000 -0.00001 -0.00001 -2.37601 D94 0.30146 0.00000 0.00000 -0.00007 -0.00007 0.30139 D95 -1.78323 0.00000 0.00000 -0.00007 -0.00007 -1.78330 D96 2.37606 0.00000 0.00000 -0.00008 -0.00008 2.37598 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000593 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-1.003343D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3011 -DE/DX = 0.0 ! ! R5 R(2,8) 2.5182 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R9 R(3,9) 2.301 -DE/DX = 0.0 ! ! R10 R(3,10) 2.5181 -DE/DX = 0.0 ! ! R11 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R12 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R13 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R16 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(8,17) 2.3402 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R19 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R20 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R21 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R22 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R23 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R24 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R27 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.541 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1312 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7622 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3154 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.5888 -DE/DX = 0.0 ! ! A6 A(1,2,12) 119.0005 -DE/DX = 0.0 ! ! A7 A(1,2,16) 120.668 -DE/DX = 0.0 ! ! A8 A(7,2,12) 99.4808 -DE/DX = 0.0 ! ! A9 A(7,2,16) 94.1921 -DE/DX = 0.0 ! ! A10 A(8,2,12) 83.9266 -DE/DX = 0.0 ! ! A11 A(8,2,16) 83.0712 -DE/DX = 0.0 ! ! A12 A(12,2,16) 115.9491 -DE/DX = 0.0 ! ! A13 A(4,3,9) 97.3155 -DE/DX = 0.0 ! ! A14 A(4,3,10) 122.5898 -DE/DX = 0.0 ! ! A15 A(4,3,11) 119.0 -DE/DX = 0.0 ! ! A16 A(4,3,13) 120.6701 -DE/DX = 0.0 ! ! A17 A(9,3,11) 99.4806 -DE/DX = 0.0 ! ! A18 A(9,3,13) 94.1909 -DE/DX = 0.0 ! ! A19 A(10,3,11) 83.9224 -DE/DX = 0.0 ! ! A20 A(10,3,13) 83.0726 -DE/DX = 0.0 ! ! A21 A(11,3,13) 115.9481 -DE/DX = 0.0 ! ! A22 A(1,4,3) 118.5413 -DE/DX = 0.0 ! ! A23 A(1,4,6) 119.7621 -DE/DX = 0.0 ! ! A24 A(3,4,6) 120.1306 -DE/DX = 0.0 ! ! A25 A(2,7,9) 107.05 -DE/DX = 0.0 ! ! A26 A(2,7,19) 102.2606 -DE/DX = 0.0 ! ! A27 A(8,7,9) 127.2476 -DE/DX = 0.0 ! ! A28 A(8,7,19) 116.4613 -DE/DX = 0.0 ! ! A29 A(9,7,19) 108.951 -DE/DX = 0.0 ! ! A30 A(2,8,17) 52.527 -DE/DX = 0.0 ! ! A31 A(7,8,17) 104.0156 -DE/DX = 0.0 ! ! A32 A(3,9,7) 107.0507 -DE/DX = 0.0 ! ! A33 A(3,9,20) 102.2627 -DE/DX = 0.0 ! ! A34 A(7,9,10) 127.2465 -DE/DX = 0.0 ! ! A35 A(7,9,20) 108.9514 -DE/DX = 0.0 ! ! A36 A(10,9,20) 116.4627 -DE/DX = 0.0 ! ! A37 A(3,13,14) 110.1643 -DE/DX = 0.0 ! ! A38 A(3,13,15) 108.0588 -DE/DX = 0.0 ! ! A39 A(3,13,16) 112.8253 -DE/DX = 0.0 ! ! A40 A(14,13,15) 105.3236 -DE/DX = 0.0 ! ! A41 A(14,13,16) 110.9628 -DE/DX = 0.0 ! ! A42 A(15,13,16) 109.1842 -DE/DX = 0.0 ! ! A43 A(2,16,13) 112.8254 -DE/DX = 0.0 ! ! A44 A(2,16,17) 110.1652 -DE/DX = 0.0 ! ! A45 A(2,16,18) 108.0576 -DE/DX = 0.0 ! ! A46 A(13,16,17) 110.9627 -DE/DX = 0.0 ! ! A47 A(13,16,18) 109.184 -DE/DX = 0.0 ! ! A48 A(17,16,18) 105.3241 -DE/DX = 0.0 ! ! A49 A(8,17,16) 101.5874 -DE/DX = 0.0 ! ! A50 A(7,19,21) 105.8376 -DE/DX = 0.0 ! ! A51 A(9,20,21) 105.837 -DE/DX = 0.0 ! ! A52 A(19,21,20) 107.2926 -DE/DX = 0.0 ! ! A53 A(19,21,22) 109.89 -DE/DX = 0.0 ! ! A54 A(19,21,23) 109.5617 -DE/DX = 0.0 ! ! A55 A(20,21,22) 109.8909 -DE/DX = 0.0 ! ! A56 A(20,21,23) 109.5602 -DE/DX = 0.0 ! ! A57 A(22,21,23) 110.5835 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0253 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -68.9891 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -171.157 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 33.2868 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 99.6775 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 96.7137 -DE/DX = 0.0 ! ! D7 D(5,1,2,12) -5.4541 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -161.0104 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0034 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 165.7581 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -165.7535 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) 0.0011 -DE/DX = 0.0 ! ! D13 D(1,2,7,9) 57.0903 -DE/DX = 0.0 ! ! D14 D(1,2,7,19) -57.3828 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2217 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7487 -DE/DX = 0.0 ! ! D17 D(16,2,7,9) -64.5806 -DE/DX = 0.0 ! ! D18 D(16,2,7,19) -179.0536 -DE/DX = 0.0 ! ! D19 D(1,2,8,17) 139.3541 -DE/DX = 0.0 ! ! D20 D(12,2,8,17) -99.9392 -DE/DX = 0.0 ! ! D21 D(16,2,8,17) 17.2036 -DE/DX = 0.0 ! ! D22 D(1,2,16,13) -31.5478 -DE/DX = 0.0 ! ! D23 D(1,2,16,17) -156.1633 -DE/DX = 0.0 ! ! D24 D(1,2,16,18) 89.2636 -DE/DX = 0.0 ! ! D25 D(7,2,16,13) 69.5158 -DE/DX = 0.0 ! ! D26 D(7,2,16,17) -55.0997 -DE/DX = 0.0 ! ! D27 D(7,2,16,18) -169.6728 -DE/DX = 0.0 ! ! D28 D(8,2,16,13) 92.4203 -DE/DX = 0.0 ! ! D29 D(8,2,16,17) -32.1953 -DE/DX = 0.0 ! ! D30 D(8,2,16,18) -146.7683 -DE/DX = 0.0 ! ! D31 D(12,2,16,13) 172.1864 -DE/DX = 0.0 ! ! D32 D(12,2,16,17) 47.5708 -DE/DX = 0.0 ! ! D33 D(12,2,16,18) -67.0022 -DE/DX = 0.0 ! ! D34 D(9,3,4,1) 66.025 -DE/DX = 0.0 ! ! D35 D(9,3,4,6) -99.6757 -DE/DX = 0.0 ! ! D36 D(10,3,4,1) 68.9939 -DE/DX = 0.0 ! ! D37 D(10,3,4,6) -96.7068 -DE/DX = 0.0 ! ! D38 D(11,3,4,1) 171.1563 -DE/DX = 0.0 ! ! D39 D(11,3,4,6) 5.4556 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -33.2862 -DE/DX = 0.0 ! ! D41 D(13,3,4,6) 161.0131 -DE/DX = 0.0 ! ! D42 D(4,3,9,7) -57.1023 -DE/DX = 0.0 ! ! D43 D(4,3,9,20) 57.3723 -DE/DX = 0.0 ! ! D44 D(11,3,9,7) -178.2333 -DE/DX = 0.0 ! ! D45 D(11,3,9,20) -63.7586 -DE/DX = 0.0 ! ! D46 D(13,3,9,7) 64.5703 -DE/DX = 0.0 ! ! D47 D(13,3,9,20) 179.045 -DE/DX = 0.0 ! ! D48 D(4,3,13,14) 156.147 -DE/DX = 0.0 ! ! D49 D(4,3,13,15) -89.2803 -DE/DX = 0.0 ! ! D50 D(4,3,13,16) 31.532 -DE/DX = 0.0 ! ! D51 D(9,3,13,14) 55.0837 -DE/DX = 0.0 ! ! D52 D(9,3,13,15) 169.6563 -DE/DX = 0.0 ! ! D53 D(9,3,13,16) -69.5313 -DE/DX = 0.0 ! ! D54 D(10,3,13,14) 32.1764 -DE/DX = 0.0 ! ! D55 D(10,3,13,15) 146.749 -DE/DX = 0.0 ! ! D56 D(10,3,13,16) -92.4386 -DE/DX = 0.0 ! ! D57 D(11,3,13,14) -47.5859 -DE/DX = 0.0 ! ! D58 D(11,3,13,15) 66.9868 -DE/DX = 0.0 ! ! D59 D(11,3,13,16) -172.2008 -DE/DX = 0.0 ! ! D60 D(9,7,8,17) 73.3714 -DE/DX = 0.0 ! ! D61 D(19,7,8,17) -140.0985 -DE/DX = 0.0 ! ! D62 D(2,7,9,3) 0.0068 -DE/DX = 0.0 ! ! D63 D(2,7,9,10) 101.583 -DE/DX = 0.0 ! ! D64 D(2,7,9,20) -109.8826 -DE/DX = 0.0 ! ! D65 D(8,7,9,3) -101.5744 -DE/DX = 0.0 ! ! D66 D(8,7,9,10) 0.0019 -DE/DX = 0.0 ! ! D67 D(8,7,9,20) 148.5362 -DE/DX = 0.0 ! ! D68 D(19,7,9,3) 109.8933 -DE/DX = 0.0 ! ! D69 D(19,7,9,10) -148.5305 -DE/DX = 0.0 ! ! D70 D(19,7,9,20) 0.0039 -DE/DX = 0.0 ! ! D71 D(2,7,19,21) 123.7914 -DE/DX = 0.0 ! ! D72 D(8,7,19,21) -141.6228 -DE/DX = 0.0 ! ! D73 D(9,7,19,21) 10.7208 -DE/DX = 0.0 ! ! D74 D(2,8,17,16) -24.4137 -DE/DX = 0.0 ! ! D75 D(7,8,17,16) 19.5524 -DE/DX = 0.0 ! ! D76 D(3,9,20,21) -123.7994 -DE/DX = 0.0 ! ! D77 D(7,9,20,21) -10.7268 -DE/DX = 0.0 ! ! D78 D(10,9,20,21) 141.6177 -DE/DX = 0.0 ! ! D79 D(3,13,16,2) 0.0108 -DE/DX = 0.0 ! ! D80 D(3,13,16,17) 124.1893 -DE/DX = 0.0 ! ! D81 D(3,13,16,18) -120.156 -DE/DX = 0.0 ! ! D82 D(14,13,16,2) -124.1667 -DE/DX = 0.0 ! ! D83 D(14,13,16,17) 0.0118 -DE/DX = 0.0 ! ! D84 D(14,13,16,18) 115.6666 -DE/DX = 0.0 ! ! D85 D(15,13,16,2) 120.1791 -DE/DX = 0.0 ! ! D86 D(15,13,16,17) -115.6424 -DE/DX = 0.0 ! ! D87 D(15,13,16,18) 0.0123 -DE/DX = 0.0 ! ! D88 D(2,16,17,8) 35.5206 -DE/DX = 0.0 ! ! D89 D(13,16,17,8) -90.1583 -DE/DX = 0.0 ! ! D90 D(18,16,17,8) 151.8172 -DE/DX = 0.0 ! ! D91 D(7,19,21,20) -17.27 -DE/DX = 0.0 ! ! D92 D(7,19,21,22) 102.1743 -DE/DX = 0.0 ! ! D93 D(7,19,21,23) -136.1349 -DE/DX = 0.0 ! ! D94 D(9,20,21,19) 17.2722 -DE/DX = 0.0 ! ! D95 D(9,20,21,22) -102.1715 -DE/DX = 0.0 ! ! D96 D(9,20,21,23) 136.1382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.632057 1.050320 0.076226 2 6 0 -2.302286 0.398822 -1.098023 3 6 0 -2.311594 3.131524 -1.079240 4 6 0 -2.636829 2.461711 0.085936 5 1 0 -3.100444 0.503491 0.890676 6 1 0 -3.108848 2.994101 0.907821 7 6 0 -4.123865 1.075859 -2.330252 8 1 0 -3.790385 0.428022 -3.129333 9 6 0 -4.128616 2.459220 -2.320611 10 1 0 -3.799653 3.120391 -3.110595 11 1 0 -2.452433 4.210339 -1.124898 12 1 0 -2.435811 -0.680191 -1.158543 13 6 0 -1.297859 2.554038 -2.045138 14 1 0 -1.466354 2.953269 -3.054363 15 1 0 -0.302998 2.916555 -1.751836 16 6 0 -1.292451 0.996424 -2.055735 17 1 0 -1.458008 0.609806 -3.070342 18 1 0 -0.295143 0.636869 -1.767131 19 8 0 -5.189399 0.614480 -1.560948 20 8 0 -5.197197 2.902509 -1.544938 21 6 0 -5.992626 1.753910 -1.288205 22 1 0 -6.878813 1.755491 -1.947484 23 1 0 -6.295218 1.745541 -0.237365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401918 2.732782 0.000000 4 C 1.411432 2.401913 1.382774 0.000000 5 H 1.087078 2.145446 3.377782 2.167296 0.000000 6 H 2.167295 3.377784 2.145440 1.087077 2.490683 7 C 2.831480 2.301069 3.012492 3.157503 3.427736 8 H 3.464763 2.518236 3.701165 3.975492 4.079484 9 C 3.157454 3.012548 2.300992 2.831414 3.897997 10 H 3.975462 3.701282 2.518103 3.464654 4.831897 11 H 3.385363 3.814568 1.088927 2.134906 4.268862 12 H 2.134908 1.088926 3.814562 3.385363 2.458076 13 C 2.922574 2.559464 1.514631 2.518500 4.009123 14 H 3.844563 3.324342 2.155763 3.387200 4.922906 15 H 3.499880 3.280793 2.129097 3.005171 4.542186 16 C 2.518473 1.514631 2.559462 2.922528 3.491871 17 H 3.387231 2.155774 3.324478 3.844641 4.289355 18 H 3.005008 2.129083 3.280636 3.499628 3.866710 19 O 3.067620 2.931933 3.853480 3.555292 3.222811 20 O 3.555098 3.853400 2.931898 3.067497 4.010471 21 C 3.694609 3.935866 3.935921 3.694674 3.830899 22 H 4.756848 4.848374 4.848381 4.756887 4.888633 23 H 3.741714 4.300918 4.301042 3.741822 3.608566 6 7 8 9 10 6 H 0.000000 7 C 3.898080 0.000000 8 H 4.831963 1.081403 0.000000 9 C 3.427652 1.383402 2.212283 0.000000 10 H 4.079317 2.212274 2.692450 1.081406 0.000000 11 H 2.458061 3.751203 4.484841 2.702913 2.635523 12 H 4.268871 2.702987 2.635720 3.751252 4.484974 13 C 3.491891 3.201970 3.450812 2.845709 2.777575 14 H 4.289331 3.333372 3.432727 2.805373 2.339952 15 H 3.866857 4.280391 4.500240 3.894614 3.756909 16 C 4.009075 2.845799 2.777655 3.202150 3.451090 17 H 4.922999 2.805661 2.340194 3.333854 3.433360 18 H 4.541899 3.894731 3.757116 4.280516 4.500485 19 O 4.010749 1.392861 2.109938 2.259516 3.257666 20 O 3.222672 2.259515 3.257686 1.392853 2.109949 21 C 3.831028 2.244522 3.161898 2.244517 3.161883 22 H 4.888717 2.863241 3.563331 2.863222 3.563286 23 H 3.608781 3.089243 4.046421 3.089242 4.046419 11 12 13 14 15 11 H 0.000000 12 H 4.890674 0.000000 13 C 2.218832 3.541359 0.000000 14 H 2.505078 4.211414 1.098322 0.000000 15 H 2.585923 4.223443 1.098723 1.746803 0.000000 16 C 3.541365 2.218843 1.557659 2.203801 2.181347 17 H 4.211588 2.505028 2.203799 2.343533 2.897171 18 H 4.223275 2.586017 2.181345 2.897311 2.279751 19 O 4.539970 3.069259 4.374975 4.643413 5.404896 20 O 3.069297 4.539856 3.946704 4.024939 4.898591 21 C 4.312038 4.311913 4.822239 5.004489 5.825681 22 H 5.127940 5.127889 5.638640 5.652837 6.680396 23 H 4.650800 4.650567 5.375435 5.719442 6.290596 16 17 18 19 20 16 C 0.000000 17 H 1.098321 0.000000 18 H 1.098724 1.746810 0.000000 19 O 3.946758 4.025118 4.898648 0.000000 20 O 4.375056 4.643801 5.404871 2.288098 0.000000 21 C 4.822295 5.004773 5.825672 1.420515 1.420527 22 H 5.638736 5.653188 6.680460 2.074954 2.074976 23 H 5.375437 5.719638 6.290488 2.062525 2.062515 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093570 1.806984 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 0.813535 -0.705628 1.466789 2 6 0 1.102804 -1.366382 0.287049 3 6 0 1.102835 1.366400 0.286867 4 6 0 0.813588 0.705805 1.466703 5 1 0 0.370181 -1.245187 2.299885 6 1 0 0.370290 1.245496 2.299744 7 6 0 -0.755773 -0.691686 -0.889979 8 1 0 -0.450566 -1.346189 -1.694906 9 6 0 -0.755792 0.691717 -0.889938 10 1 0 -0.450625 1.346261 -1.694849 11 1 0 0.964029 2.445348 0.238217 12 1 0 0.963935 -2.445326 0.238512 13 6 0 2.082724 0.778763 -0.707420 14 1 0 1.882722 1.171555 -1.713415 15 1 0 3.087762 1.139902 -0.449216 16 6 0 2.082812 -0.778897 -0.707212 17 1 0 1.883063 -1.171978 -1.713143 18 1 0 3.087837 -1.139850 -0.448694 19 8 0 -1.797152 -1.144069 -0.083170 20 8 0 -1.797121 1.144029 -0.083038 21 6 0 -2.587428 -0.000033 0.207536 22 1 0 -3.494609 0.000003 -0.422546 23 1 0 -2.855658 -0.000075 1.267700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534301 0.9990837 0.9274547 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05345 1.07612 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58414 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73242 1.74683 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02325 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18123 2.18373 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55040 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80347 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01188 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 2 2S -0.00008 0.00003 -0.00003 -0.00021 0.00032 3 2PX 0.00005 -0.00005 0.00004 0.00009 -0.00005 4 2PY 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 5 2PZ 0.00001 -0.00002 -0.00004 0.00014 -0.00014 6 3S 0.00094 -0.00024 0.00056 0.00021 -0.00042 7 3PX -0.00009 0.00004 -0.00004 -0.00015 0.00041 8 3PY 0.00028 -0.00007 -0.00012 0.00018 -0.00110 9 3PZ -0.00030 0.00014 -0.00013 -0.00010 -0.00054 10 4XX -0.00007 0.00006 -0.00003 -0.00015 0.00015 11 4YY -0.00004 0.00004 -0.00001 -0.00013 0.00013 12 4ZZ -0.00003 0.00002 0.00000 -0.00014 0.00013 13 4XY -0.00002 0.00000 0.00001 -0.00004 0.00008 14 4XZ -0.00001 0.00001 -0.00002 0.00003 -0.00002 15 4YZ -0.00001 0.00000 0.00000 0.00004 0.00001 16 2 C 1S 0.00001 -0.00002 0.00003 -0.00009 0.00025 17 2S 0.00009 -0.00010 0.00008 -0.00040 0.00093 18 2PX 0.00002 -0.00004 -0.00004 0.00006 -0.00005 19 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 20 2PZ -0.00001 0.00003 0.00002 -0.00002 0.00005 21 3S -0.00078 0.00069 -0.00054 0.00143 -0.00418 22 3PX -0.00002 0.00015 0.00018 -0.00077 0.00116 23 3PY -0.00033 0.00026 -0.00038 0.00028 -0.00133 24 3PZ 0.00010 -0.00030 -0.00029 -0.00005 -0.00027 25 4XX -0.00003 0.00002 0.00004 -0.00002 0.00012 26 4YY 0.00000 -0.00001 0.00003 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-0.00014 47 2S 0.00008 0.00000 -0.00003 -0.00021 -0.00032 48 2PX -0.00006 -0.00003 0.00004 0.00009 0.00005 49 2PY 0.00001 0.00001 0.00001 0.00005 -0.00002 50 2PZ -0.00002 -0.00002 -0.00004 0.00014 0.00014 51 3S -0.00097 0.00005 0.00056 0.00021 0.00042 52 3PX 0.00010 0.00001 -0.00004 -0.00015 -0.00041 53 3PY 0.00029 -0.00002 0.00012 -0.00018 -0.00110 54 3PZ 0.00033 0.00004 -0.00013 -0.00010 0.00054 55 4XX 0.00008 0.00003 -0.00003 -0.00015 -0.00015 56 4YY 0.00005 0.00003 -0.00001 -0.00013 -0.00013 57 4ZZ 0.00003 0.00001 0.00000 -0.00014 -0.00013 58 4XY -0.00001 0.00001 -0.00001 0.00004 0.00008 59 4XZ 0.00001 0.00001 -0.00002 0.00003 0.00002 60 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00001 61 5 H 1S -0.00004 0.00002 -0.00003 0.00005 0.00002 62 2S 0.00005 -0.00003 -0.00005 -0.00014 0.00013 63 6 H 1S 0.00004 0.00001 -0.00003 0.00005 -0.00002 64 2S -0.00006 -0.00001 -0.00005 -0.00014 -0.00013 65 7 C 1S -0.00001 0.00000 -0.00012 0.70206 -0.70235 66 2S -0.00012 0.00027 -0.00037 0.03460 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4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04236 0.02814 0.00000 0.01372 0.00400 187 2S 0.02201 0.01757 0.00000 0.00989 0.00634 188 23 H 1S 0.03952 0.00464 0.00000 0.04427 -0.00138 189 2S 0.02207 0.00351 0.00000 0.03579 -0.00403 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00149 -0.00044 0.00000 0.00466 0.00000 187 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 189 2S -0.00220 0.00715 0.00000 0.00041 0.00000 186 187 188 189 186 22 H 1S 0.22403 187 2S 0.12518 0.21156 188 23 H 1S -0.00071 -0.01252 0.22384 189 2S -0.01130 -0.04313 0.11188 0.15548 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60697 4 2PY 0.74878 5 2PZ 0.72128 6 3S 0.49776 7 3PX 0.40280 8 3PY 0.20002 9 3PZ 0.21534 10 4XX -0.01974 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60228 19 2PY 0.72574 20 2PZ 0.69716 21 3S 0.58678 22 3PX 0.33968 23 3PY 0.24543 24 3PZ 0.24620 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60226 34 2PY 0.72573 35 2PZ 0.69718 36 3S 0.58678 37 3PX 0.33971 38 3PY 0.24543 39 3PZ 0.24618 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60697 49 2PY 0.74878 50 2PZ 0.72128 51 3S 0.49775 52 3PX 0.40281 53 3PY 0.20002 54 3PZ 0.21533 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00312 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 C 1S 1.99220 66 2S 0.70368 67 2PX 0.60644 68 2PY 0.75457 69 2PZ 0.64392 70 3S 0.48907 71 3PX 0.27374 72 3PY 0.17607 73 3PZ 0.24779 74 4XX -0.00674 75 4YY 0.00492 76 4ZZ -0.00147 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31107 82 9 C 1S 1.99220 83 2S 0.70368 84 2PX 0.60644 85 2PY 0.75458 86 2PZ 0.64391 87 3S 0.48907 88 3PX 0.27374 89 3PY 0.17608 90 3PZ 0.24778 91 4XX -0.00674 92 4YY 0.00492 93 4ZZ -0.00147 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31107 99 11 H 1S 0.53316 100 2S 0.34212 101 12 H 1S 0.53316 102 2S 0.34211 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70886 106 2PY 0.68425 107 2PZ 0.71024 108 3S 0.58576 109 3PX 0.31162 110 3PY 0.27242 111 3PZ 0.30475 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00713 116 4XZ 0.00535 117 4YZ 0.00752 118 14 H 1S 0.53342 119 2S 0.33924 120 15 H 1S 0.52925 121 2S 0.32172 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70886 125 2PY 0.68425 126 2PZ 0.71024 127 3S 0.58576 128 3PX 0.31162 129 3PY 0.27242 130 3PZ 0.30475 131 4XX 0.00442 132 4YY -0.00230 133 4ZZ 0.00462 134 4XY 0.00713 135 4XZ 0.00536 136 4YZ 0.00752 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.52925 140 2S 0.32172 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90462 144 2PY 0.96624 145 2PZ 1.04402 146 3S 1.01130 147 3PX 0.48633 148 3PY 0.56109 149 3PZ 0.60066 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90463 159 2PY 0.96624 160 2PZ 1.04401 161 3S 1.01131 162 3PX 0.48634 163 3PY 0.56110 164 3PZ 0.60065 165 4XX 0.00298 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67632 174 2PY 0.53364 175 2PZ 0.77482 176 3S 0.44897 177 3PX 0.18880 178 3PY 0.10122 179 3PZ 0.28845 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01632 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33334 188 23 H 1S 0.54105 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863749 0.567556 -0.040451 0.513842 0.366954 -0.050071 2 C 0.567556 4.996742 -0.023076 -0.040454 -0.049076 0.005863 3 C -0.040451 -0.023076 4.996748 0.567560 0.005863 -0.049075 4 C 0.513842 -0.040454 0.567560 4.863736 -0.050071 0.366954 5 H 0.366954 -0.049076 0.005863 -0.050071 0.612035 -0.007056 6 H -0.050071 0.005863 -0.049075 0.366954 -0.007056 0.612034 7 C -0.014274 0.108680 -0.005101 -0.027139 0.000046 0.000247 8 H -0.000241 -0.025380 0.001566 0.001155 -0.000105 0.000012 9 C -0.027139 -0.005098 0.108688 -0.014282 0.000247 0.000046 10 H 0.001155 0.001566 -0.025388 -0.000242 0.000012 -0.000105 11 H 0.007059 0.000197 0.361727 -0.038390 -0.000146 -0.007911 12 H -0.038391 0.361728 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030119 -0.035090 0.371241 -0.024795 -0.000116 0.005622 14 H 0.000899 0.001628 -0.037712 0.003489 0.000016 -0.000185 15 H 0.001826 0.002206 -0.034287 -0.005804 -0.000002 -0.000064 16 C -0.024796 0.371238 -0.035092 -0.030115 0.005622 -0.000116 17 H 0.003490 -0.037704 0.001630 0.000899 -0.000185 0.000016 18 H -0.005808 -0.034292 0.002204 0.001828 -0.000064 -0.000002 19 O 0.001623 -0.020447 -0.000063 0.002494 0.000455 -0.000013 20 O 0.002496 -0.000063 -0.020449 0.001625 -0.000013 0.000455 21 C 0.002094 0.001062 0.001062 0.002094 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000026 0.000223 0.000223 -0.000027 0.000088 0.000088 7 8 9 10 11 12 1 C -0.014274 -0.000241 -0.027139 0.001155 0.007059 -0.038391 2 C 0.108680 -0.025380 -0.005098 0.001566 0.000197 0.361728 3 C -0.005101 0.001566 0.108688 -0.025388 0.361727 0.000197 4 C -0.027139 0.001155 -0.014282 -0.000242 -0.038390 0.007059 5 H 0.000046 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000046 -0.000105 -0.007911 -0.000146 7 C 4.925823 0.363412 0.511381 -0.045552 0.000945 -0.008925 8 H 0.363412 0.566948 -0.045550 -0.000242 -0.000045 0.000007 9 C 0.511381 -0.045550 4.925838 0.363412 -0.008926 0.000944 10 H -0.045552 -0.000242 0.363412 0.566953 0.000007 -0.000045 11 H 0.000945 -0.000045 -0.008926 0.000007 0.610158 -0.000003 12 H -0.008925 0.000007 0.000944 -0.000045 -0.000003 0.610155 13 C -0.008677 0.000177 -0.016332 -0.002068 -0.053191 0.005215 14 H 0.000464 -0.000511 -0.005290 0.007914 -0.001210 -0.000165 15 H 0.000388 0.000014 0.002107 -0.000275 -0.000543 -0.000109 16 C -0.016329 -0.002064 -0.008676 0.000177 0.005215 -0.053190 17 H -0.005286 0.007908 0.000464 -0.000510 -0.000165 -0.001212 18 H 0.002106 -0.000275 0.000388 0.000014 -0.000109 -0.000541 19 O 0.232653 -0.034867 -0.040898 0.002095 -0.000014 0.000695 20 O -0.040897 0.002095 0.232646 -0.034865 0.000694 -0.000014 21 C -0.062516 0.005511 -0.062514 0.005511 -0.000074 -0.000074 22 H 0.005054 0.000721 0.005052 0.000721 0.000000 0.000000 23 H 0.005086 -0.000316 0.005087 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030119 0.000899 0.001826 -0.024796 0.003490 -0.005808 2 C -0.035090 0.001628 0.002206 0.371238 -0.037704 -0.034292 3 C 0.371241 -0.037712 -0.034287 -0.035092 0.001630 0.002204 4 C -0.024795 0.003489 -0.005804 -0.030115 0.000899 0.001828 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008677 0.000464 0.000388 -0.016329 -0.005286 0.002106 8 H 0.000177 -0.000511 0.000014 -0.002064 0.007908 -0.000275 9 C -0.016332 -0.005290 0.002107 -0.008676 0.000464 0.000388 10 H -0.002068 0.007914 -0.000275 0.000177 -0.000510 0.000014 11 H -0.053191 -0.001210 -0.000543 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053190 -0.001212 -0.000541 13 C 5.075085 0.356908 0.368640 0.329149 -0.028745 -0.035155 14 H 0.356908 0.625255 -0.043451 -0.028744 -0.011487 0.004712 15 H 0.368640 -0.043451 0.601475 -0.035153 0.004710 -0.010679 16 C 0.329149 -0.028744 -0.035153 5.075071 0.356914 0.368642 17 H -0.028745 -0.011487 0.004710 0.356914 0.625238 -0.043449 18 H -0.035155 0.004712 -0.010679 0.368642 -0.043449 0.601475 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001623 0.002496 0.002094 0.000173 -0.000026 2 C -0.020447 -0.000063 0.001062 -0.000104 0.000223 3 C -0.000063 -0.020449 0.001062 -0.000104 0.000223 4 C 0.002494 0.001625 0.002094 0.000173 -0.000027 5 H 0.000455 -0.000013 0.000109 0.000002 0.000088 6 H -0.000013 0.000455 0.000109 0.000002 0.000088 7 C 0.232653 -0.040897 -0.062516 0.005054 0.005086 8 H -0.034867 0.002095 0.005511 0.000721 -0.000316 9 C -0.040898 0.232646 -0.062514 0.005052 0.005087 10 H 0.002095 -0.034865 0.005511 0.000721 -0.000316 11 H -0.000014 0.000694 -0.000074 0.000000 0.000003 12 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000367 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198868 -0.046015 0.265671 -0.050473 -0.034081 20 O -0.046015 8.198873 0.265667 -0.050469 -0.034082 21 C 0.265671 0.265667 4.653404 0.344924 0.370048 22 H -0.050473 -0.050469 0.344924 0.685953 -0.067646 23 H -0.034081 -0.034082 0.370048 -0.067646 0.603075 Mulliken charges: 1 1 C -0.101599 2 C -0.147905 3 C -0.147909 4 C -0.101587 5 H 0.123298 6 H 0.123298 7 C 0.078412 8 H 0.160067 9 C 0.078405 10 H 0.160069 11 H 0.124723 12 H 0.124724 13 C -0.278291 14 H 0.127342 15 H 0.149024 16 C -0.278295 17 H 0.127347 18 H 0.149028 19 O -0.478334 20 O -0.478335 21 C 0.207925 22 H 0.126015 23 H 0.152578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021699 2 C -0.023181 3 C -0.023186 4 C 0.021711 7 C 0.238479 9 C 0.238475 13 C -0.001925 16 C -0.001920 19 O -0.478334 20 O -0.478335 21 C 0.486517 Electronic spatial extent (au): = 1485.1374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5575 YY= -66.3031 ZZ= -62.1438 XY= -0.0001 XZ= -2.8243 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8577 XY= -0.0001 XZ= -2.8243 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7680 YYY= 0.0005 ZZZ= -0.9049 XYY= 4.0790 XXY= -0.0001 XXZ= 0.4504 XZZ= -11.0208 YZZ= -0.0003 YYZ= -2.8064 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8694 YYYY= -453.5190 ZZZZ= -374.8180 XXXY= 0.0010 XXXZ= -18.8550 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -10.3969 ZZZY= 0.0024 XXYY= -281.2154 XXZZ= -255.2211 YYZZ= -134.4999 XXYZ= -0.0022 YYXZ= -1.1866 ZZXY= -0.0003 N-N= 6.491494364025D+02 E-N=-2.463406659385D+03 KE= 4.958692977481D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026206 2 O -19.168145 29.026413 3 O -10.286020 15.888299 4 O -10.237379 15.880866 5 O -10.236771 15.892191 6 O -10.185784 15.881676 7 O -10.185613 15.887770 8 O -10.184998 15.891285 9 O -10.184982 15.885131 10 O -10.169177 15.876564 11 O -10.168688 15.886139 12 O -1.102113 2.290469 13 O -1.006407 2.783780 14 O -0.830583 1.393777 15 O -0.761099 1.732922 16 O -0.735993 1.473514 17 O -0.729958 1.511907 18 O -0.641462 1.871427 19 O -0.607850 1.696793 20 O -0.606734 1.505100 21 O -0.585295 1.405904 22 O -0.528810 1.344196 23 O -0.500669 1.235643 24 O -0.494692 0.988541 25 O -0.470843 1.372462 26 O -0.453093 1.129688 27 O -0.451443 1.558043 28 O -0.439883 1.455864 29 O -0.408473 1.373782 30 O -0.397517 1.222884 31 O -0.388483 1.335182 32 O -0.379531 1.738070 33 O -0.362683 1.577333 34 O -0.351211 2.030340 35 O -0.345827 1.372148 36 O -0.328502 2.080136 37 O -0.322521 1.474638 38 O -0.317248 1.376124 39 O -0.274647 1.485716 40 O -0.196481 1.364472 41 O -0.190517 1.731255 42 V -0.004620 1.485933 43 V 0.015432 1.609493 44 V 0.081002 0.915245 45 V 0.109310 1.687707 46 V 0.112678 1.183742 47 V 0.119649 0.934079 48 V 0.130580 1.027797 49 V 0.133835 1.168543 50 V 0.145665 1.769703 51 V 0.154505 1.476233 52 V 0.169649 1.340516 53 V 0.171652 1.165913 54 V 0.175192 1.480736 55 V 0.180015 1.673995 56 V 0.197234 1.280025 57 V 0.202999 1.210209 58 V 0.212507 2.247477 59 V 0.242898 1.377325 60 V 0.243186 1.426376 61 V 0.247892 1.298377 62 V 0.305768 1.659869 63 V 0.317429 1.461583 64 V 0.328670 1.784357 65 V 0.375844 2.420587 66 V 0.435525 1.974865 67 V 0.470780 1.836083 68 V 0.482677 1.849492 69 V 0.487316 1.723729 70 V 0.505737 1.943600 71 V 0.530408 2.089141 72 V 0.534098 2.108724 73 V 0.546823 2.682770 74 V 0.570171 2.010614 75 V 0.573648 2.105124 76 V 0.582502 1.892897 77 V 0.582921 2.333215 78 V 0.605967 2.037519 79 V 0.626447 1.941505 80 V 0.646684 2.544749 81 V 0.651715 2.585765 82 V 0.680286 2.396497 83 V 0.691768 2.207464 84 V 0.725479 2.419981 85 V 0.738148 2.502919 86 V 0.747112 2.102203 87 V 0.763058 2.595414 88 V 0.804859 2.689968 89 V 0.813033 2.493412 90 V 0.824740 2.636217 91 V 0.835676 2.550328 92 V 0.847815 2.543836 93 V 0.849114 2.717482 94 V 0.859115 2.467511 95 V 0.866604 2.758931 96 V 0.882300 2.477130 97 V 0.888055 2.763397 98 V 0.891082 2.716562 99 V 0.897251 2.421048 100 V 0.904015 2.640431 101 V 0.919501 2.645898 102 V 0.950551 2.581700 103 V 0.962275 2.723212 104 V 0.973370 2.502674 105 V 0.985599 2.701689 106 V 1.011357 2.626907 107 V 1.053446 2.444060 108 V 1.076121 2.863416 109 V 1.120437 2.670358 110 V 1.129674 2.448773 111 V 1.140316 2.491317 112 V 1.148110 2.912269 113 V 1.199617 2.731683 114 V 1.202988 2.409973 115 V 1.251517 2.443004 116 V 1.289985 2.614873 117 V 1.314329 3.088109 118 V 1.329335 2.513801 119 V 1.399913 2.550900 120 V 1.415032 2.593787 121 V 1.441401 2.613821 122 V 1.462981 2.614757 123 V 1.486728 2.665687 124 V 1.533140 2.751287 125 V 1.563872 2.815572 126 V 1.584142 2.784665 127 V 1.629005 2.826457 128 V 1.644026 2.794676 129 V 1.679852 2.875080 130 V 1.732421 2.883877 131 V 1.746833 2.873332 132 V 1.759802 3.108731 133 V 1.792163 3.008151 134 V 1.857997 3.081151 135 V 1.870895 3.167638 136 V 1.893812 3.375213 137 V 1.898640 3.266030 138 V 1.944177 3.272833 139 V 1.961284 3.454017 140 V 1.963133 3.439949 141 V 1.988868 3.731201 142 V 2.013162 3.677561 143 V 2.015462 3.676416 144 V 2.023246 3.500501 145 V 2.059259 3.569057 146 V 2.077820 3.498403 147 V 2.098825 3.469777 148 V 2.113567 3.535470 149 V 2.181233 3.674426 150 V 2.183727 3.631557 151 V 2.237847 3.551377 152 V 2.261897 3.625861 153 V 2.278226 3.580940 154 V 2.279635 3.533990 155 V 2.316290 3.724517 156 V 2.318615 3.591504 157 V 2.372402 3.754129 158 V 2.414594 3.847200 159 V 2.448602 3.809399 160 V 2.459896 3.794909 161 V 2.464062 3.874421 162 V 2.482333 3.840159 163 V 2.510898 4.035297 164 V 2.550404 3.953398 165 V 2.590785 4.382851 166 V 2.633656 4.414811 167 V 2.648753 4.252936 168 V 2.674130 4.230544 169 V 2.691906 4.389537 170 V 2.701510 4.314833 171 V 2.754757 4.306814 172 V 2.767590 4.287612 173 V 2.803467 4.638548 174 V 2.888683 4.501857 175 V 2.896749 4.660083 176 V 2.943395 4.756896 177 V 3.132761 4.935392 178 V 3.137585 4.878552 179 V 4.011882 10.923907 180 V 4.124324 10.774065 181 V 4.127736 10.127352 182 V 4.223123 10.317891 183 V 4.288360 10.231840 184 V 4.360767 10.435652 185 V 4.379920 10.329855 186 V 4.448627 10.394570 187 V 4.509001 10.502685 188 V 4.603264 10.567490 189 V 4.870968 11.529720 Total kinetic energy from orbitals= 4.958692977481D+02 1|1| IMPERIAL COLLEGE-CHWS-141|FTS|RB3LYP|6-31G(d)|C9H12O2|MH4815|07-F eb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-2.6320568941,1.0503196131,0.0762257346|C,-2.3022855766,0.39882219 95,-1.0980230228|C,-2.3115941184,3.1315235588,-1.0792404833|C,-2.63682 86706,2.4617106041,0.0859360872|H,-3.1004441542,0.503490662,0.89067607 52|H,-3.1088484641,2.9941007681,0.9078212222|C,-4.1238649344,1.0758593 451,-2.3302515933|H,-3.7903845346,0.4280220812,-3.1293330537|C,-4.1286 16427,2.4592199152,-2.3206114194|H,-3.7996527758,3.120390889,-3.110594 8118|H,-2.4524329004,4.2103390741,-1.124897714|H,-2.4358106735,-0.6801 90873,-1.1585431071|C,-1.2978592029,2.5540383752,-2.045138109|H,-1.466 3537558,2.9532690392,-3.0543633315|H,-0.3029980869,2.9165553387,-1.751 836101|C,-1.2924508439,0.9964244798,-2.0557354926|H,-1.4580075337,0.60 98056358,-3.0703420721|H,-0.2951432551,0.6368687442,-1.7671312645|O,-5 .1893987943,0.6144799391,-1.5609481726|O,-5.1971973222,2.9025088802,-1 .5449376102|C,-5.9926255917,1.7539102679,-1.288204862|H,-6.8788127231, 1.7554908353,-1.947484398|H,-6.2952178866,1.7455412577,-0.2373652002|| Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=5.343e-009|RMS F=1.622e-006|Dipole=0.0640834,0.0031789,-0.4246081|Quadrupole=0.467769 6,-1.7109333,1.2431637,0.0221411,-2.1293971,-0.0279992|PG=C01 [X(C9H12 O2)]||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 1 hours 37 minutes 20.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 13:50:36 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_endots_tsb3ylpopt_attempt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6320568941,1.0503196131,0.0762257346 C,0,-2.3022855766,0.3988221995,-1.0980230228 C,0,-2.3115941184,3.1315235588,-1.0792404833 C,0,-2.6368286706,2.4617106041,0.0859360872 H,0,-3.1004441542,0.503490662,0.8906760752 H,0,-3.1088484641,2.9941007681,0.9078212222 C,0,-4.1238649344,1.0758593451,-2.3302515933 H,0,-3.7903845346,0.4280220812,-3.1293330537 C,0,-4.128616427,2.4592199152,-2.3206114194 H,0,-3.7996527758,3.120390889,-3.1105948118 H,0,-2.4524329004,4.2103390741,-1.124897714 H,0,-2.4358106735,-0.680190873,-1.1585431071 C,0,-1.2978592029,2.5540383752,-2.045138109 H,0,-1.4663537558,2.9532690392,-3.0543633315 H,0,-0.3029980869,2.9165553387,-1.751836101 C,0,-1.2924508439,0.9964244798,-2.0557354926 H,0,-1.4580075337,0.6098056358,-3.0703420721 H,0,-0.2951432551,0.6368687442,-1.7671312645 O,0,-5.1893987943,0.6144799391,-1.5609481726 O,0,-5.1971973222,2.9025088802,-1.5449376102 C,0,-5.9926255917,1.7539102679,-1.288204862 H,0,-6.8788127231,1.7554908353,-1.947484398 H,0,-6.2952178866,1.7455412577,-0.2373652002 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3011 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.5182 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.301 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.5181 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R16 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(8,17) 2.3402 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.541 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1312 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7622 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3154 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 122.5888 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 119.0005 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 120.668 calculate D2E/DX2 analytically ! ! A8 A(7,2,12) 99.4808 calculate D2E/DX2 analytically ! ! A9 A(7,2,16) 94.1921 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 83.9266 calculate D2E/DX2 analytically ! ! A11 A(8,2,16) 83.0712 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 115.9491 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 97.3155 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 122.5898 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 119.0 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 120.6701 calculate D2E/DX2 analytically ! ! A17 A(9,3,11) 99.4806 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 94.1909 calculate D2E/DX2 analytically ! ! A19 A(10,3,11) 83.9224 calculate D2E/DX2 analytically ! ! A20 A(10,3,13) 83.0726 calculate D2E/DX2 analytically ! ! A21 A(11,3,13) 115.9481 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 118.5413 calculate D2E/DX2 analytically ! ! A23 A(1,4,6) 119.7621 calculate D2E/DX2 analytically ! ! A24 A(3,4,6) 120.1306 calculate D2E/DX2 analytically ! ! A25 A(2,7,9) 107.05 calculate D2E/DX2 analytically ! ! A26 A(2,7,19) 102.2606 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 127.2476 calculate D2E/DX2 analytically ! ! A28 A(8,7,19) 116.4613 calculate D2E/DX2 analytically ! ! A29 A(9,7,19) 108.951 calculate D2E/DX2 analytically ! ! A30 A(2,8,17) 52.527 calculate D2E/DX2 analytically ! ! A31 A(7,8,17) 104.0156 calculate D2E/DX2 analytically ! ! A32 A(3,9,7) 107.0507 calculate D2E/DX2 analytically ! ! A33 A(3,9,20) 102.2627 calculate D2E/DX2 analytically ! ! A34 A(7,9,10) 127.2465 calculate D2E/DX2 analytically ! ! A35 A(7,9,20) 108.9514 calculate D2E/DX2 analytically ! ! A36 A(10,9,20) 116.4627 calculate D2E/DX2 analytically ! ! A37 A(3,13,14) 110.1643 calculate D2E/DX2 analytically ! ! A38 A(3,13,15) 108.0588 calculate D2E/DX2 analytically ! ! A39 A(3,13,16) 112.8253 calculate D2E/DX2 analytically ! ! A40 A(14,13,15) 105.3236 calculate D2E/DX2 analytically ! ! A41 A(14,13,16) 110.9628 calculate D2E/DX2 analytically ! ! A42 A(15,13,16) 109.1842 calculate D2E/DX2 analytically ! ! A43 A(2,16,13) 112.8254 calculate D2E/DX2 analytically ! ! A44 A(2,16,17) 110.1652 calculate D2E/DX2 analytically ! ! A45 A(2,16,18) 108.0576 calculate D2E/DX2 analytically ! ! A46 A(13,16,17) 110.9627 calculate D2E/DX2 analytically ! ! A47 A(13,16,18) 109.184 calculate D2E/DX2 analytically ! ! A48 A(17,16,18) 105.3241 calculate D2E/DX2 analytically ! ! A49 A(8,17,16) 101.5874 calculate D2E/DX2 analytically ! ! A50 A(7,19,21) 105.8376 calculate D2E/DX2 analytically ! ! A51 A(9,20,21) 105.837 calculate D2E/DX2 analytically ! ! A52 A(19,21,20) 107.2926 calculate D2E/DX2 analytically ! ! A53 A(19,21,22) 109.89 calculate D2E/DX2 analytically ! ! A54 A(19,21,23) 109.5617 calculate D2E/DX2 analytically ! ! A55 A(20,21,22) 109.8909 calculate D2E/DX2 analytically ! ! A56 A(20,21,23) 109.5602 calculate D2E/DX2 analytically ! ! A57 A(22,21,23) 110.5835 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0253 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -68.9891 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -171.157 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 33.2868 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 99.6775 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 96.7137 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) -5.4541 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -161.0104 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.0034 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 165.7581 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -165.7535 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.0011 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,9) 57.0903 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,19) -57.3828 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2217 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.7487 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,9) -64.5806 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,19) -179.0536 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,17) 139.3541 calculate D2E/DX2 analytically ! ! D20 D(12,2,8,17) -99.9392 calculate D2E/DX2 analytically ! ! D21 D(16,2,8,17) 17.2036 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,13) -31.5478 calculate D2E/DX2 analytically ! ! D23 D(1,2,16,17) -156.1633 calculate D2E/DX2 analytically ! ! D24 D(1,2,16,18) 89.2636 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,13) 69.5158 calculate D2E/DX2 analytically ! ! D26 D(7,2,16,17) -55.0997 calculate D2E/DX2 analytically ! ! D27 D(7,2,16,18) -169.6728 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,13) 92.4203 calculate D2E/DX2 analytically ! ! D29 D(8,2,16,17) -32.1953 calculate D2E/DX2 analytically ! ! D30 D(8,2,16,18) -146.7683 calculate D2E/DX2 analytically ! ! D31 D(12,2,16,13) 172.1864 calculate D2E/DX2 analytically ! ! D32 D(12,2,16,17) 47.5708 calculate D2E/DX2 analytically ! ! D33 D(12,2,16,18) -67.0022 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,1) 66.025 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,6) -99.6757 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,1) 68.9939 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,6) -96.7068 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,1) 171.1563 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,6) 5.4556 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -33.2862 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,6) 161.0131 calculate D2E/DX2 analytically ! ! D42 D(4,3,9,7) -57.1023 calculate D2E/DX2 analytically ! ! D43 D(4,3,9,20) 57.3723 calculate D2E/DX2 analytically ! ! D44 D(11,3,9,7) -178.2333 calculate D2E/DX2 analytically ! ! D45 D(11,3,9,20) -63.7586 calculate D2E/DX2 analytically ! ! D46 D(13,3,9,7) 64.5703 calculate D2E/DX2 analytically ! ! D47 D(13,3,9,20) 179.045 calculate D2E/DX2 analytically ! ! D48 D(4,3,13,14) 156.147 calculate D2E/DX2 analytically ! ! D49 D(4,3,13,15) -89.2803 calculate D2E/DX2 analytically ! ! D50 D(4,3,13,16) 31.532 calculate D2E/DX2 analytically ! ! D51 D(9,3,13,14) 55.0837 calculate D2E/DX2 analytically ! ! D52 D(9,3,13,15) 169.6563 calculate D2E/DX2 analytically ! ! D53 D(9,3,13,16) -69.5313 calculate D2E/DX2 analytically ! ! D54 D(10,3,13,14) 32.1764 calculate D2E/DX2 analytically ! ! D55 D(10,3,13,15) 146.749 calculate D2E/DX2 analytically ! ! D56 D(10,3,13,16) -92.4386 calculate D2E/DX2 analytically ! ! D57 D(11,3,13,14) -47.5859 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,15) 66.9868 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,16) -172.2008 calculate D2E/DX2 analytically ! ! D60 D(9,7,8,17) 73.3714 calculate D2E/DX2 analytically ! ! D61 D(19,7,8,17) -140.0985 calculate D2E/DX2 analytically ! ! D62 D(2,7,9,3) 0.0068 calculate D2E/DX2 analytically ! ! D63 D(2,7,9,10) 101.583 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,20) -109.8826 calculate D2E/DX2 analytically ! ! D65 D(8,7,9,3) -101.5744 calculate D2E/DX2 analytically ! ! D66 D(8,7,9,10) 0.0019 calculate D2E/DX2 analytically ! ! D67 D(8,7,9,20) 148.5362 calculate D2E/DX2 analytically ! ! D68 D(19,7,9,3) 109.8933 calculate D2E/DX2 analytically ! ! D69 D(19,7,9,10) -148.5305 calculate D2E/DX2 analytically ! ! D70 D(19,7,9,20) 0.0039 calculate D2E/DX2 analytically ! ! D71 D(2,7,19,21) 123.7914 calculate D2E/DX2 analytically ! ! D72 D(8,7,19,21) -141.6228 calculate D2E/DX2 analytically ! ! D73 D(9,7,19,21) 10.7208 calculate D2E/DX2 analytically ! ! D74 D(2,8,17,16) -24.4137 calculate D2E/DX2 analytically ! ! D75 D(7,8,17,16) 19.5524 calculate D2E/DX2 analytically ! ! D76 D(3,9,20,21) -123.7994 calculate D2E/DX2 analytically ! ! D77 D(7,9,20,21) -10.7268 calculate D2E/DX2 analytically ! ! D78 D(10,9,20,21) 141.6177 calculate D2E/DX2 analytically ! ! D79 D(3,13,16,2) 0.0108 calculate D2E/DX2 analytically ! ! D80 D(3,13,16,17) 124.1893 calculate D2E/DX2 analytically ! ! D81 D(3,13,16,18) -120.156 calculate D2E/DX2 analytically ! ! D82 D(14,13,16,2) -124.1667 calculate D2E/DX2 analytically ! ! D83 D(14,13,16,17) 0.0118 calculate D2E/DX2 analytically ! ! D84 D(14,13,16,18) 115.6666 calculate D2E/DX2 analytically ! ! D85 D(15,13,16,2) 120.1791 calculate D2E/DX2 analytically ! ! D86 D(15,13,16,17) -115.6424 calculate D2E/DX2 analytically ! ! D87 D(15,13,16,18) 0.0123 calculate D2E/DX2 analytically ! ! D88 D(2,16,17,8) 35.5206 calculate D2E/DX2 analytically ! ! D89 D(13,16,17,8) -90.1583 calculate D2E/DX2 analytically ! ! D90 D(18,16,17,8) 151.8172 calculate D2E/DX2 analytically ! ! D91 D(7,19,21,20) -17.27 calculate D2E/DX2 analytically ! ! D92 D(7,19,21,22) 102.1743 calculate D2E/DX2 analytically ! ! D93 D(7,19,21,23) -136.1349 calculate D2E/DX2 analytically ! ! D94 D(9,20,21,19) 17.2722 calculate D2E/DX2 analytically ! ! D95 D(9,20,21,22) -102.1715 calculate D2E/DX2 analytically ! ! D96 D(9,20,21,23) 136.1382 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.632057 1.050320 0.076226 2 6 0 -2.302286 0.398822 -1.098023 3 6 0 -2.311594 3.131524 -1.079240 4 6 0 -2.636829 2.461711 0.085936 5 1 0 -3.100444 0.503491 0.890676 6 1 0 -3.108848 2.994101 0.907821 7 6 0 -4.123865 1.075859 -2.330252 8 1 0 -3.790385 0.428022 -3.129333 9 6 0 -4.128616 2.459220 -2.320611 10 1 0 -3.799653 3.120391 -3.110595 11 1 0 -2.452433 4.210339 -1.124898 12 1 0 -2.435811 -0.680191 -1.158543 13 6 0 -1.297859 2.554038 -2.045138 14 1 0 -1.466354 2.953269 -3.054363 15 1 0 -0.302998 2.916555 -1.751836 16 6 0 -1.292451 0.996424 -2.055735 17 1 0 -1.458008 0.609806 -3.070342 18 1 0 -0.295143 0.636869 -1.767131 19 8 0 -5.189399 0.614480 -1.560948 20 8 0 -5.197197 2.902509 -1.544938 21 6 0 -5.992626 1.753910 -1.288205 22 1 0 -6.878813 1.755491 -1.947484 23 1 0 -6.295218 1.745541 -0.237365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401918 2.732782 0.000000 4 C 1.411432 2.401913 1.382774 0.000000 5 H 1.087078 2.145446 3.377782 2.167296 0.000000 6 H 2.167295 3.377784 2.145440 1.087077 2.490683 7 C 2.831480 2.301069 3.012492 3.157503 3.427736 8 H 3.464763 2.518236 3.701165 3.975492 4.079484 9 C 3.157454 3.012548 2.300992 2.831414 3.897997 10 H 3.975462 3.701282 2.518103 3.464654 4.831897 11 H 3.385363 3.814568 1.088927 2.134906 4.268862 12 H 2.134908 1.088926 3.814562 3.385363 2.458076 13 C 2.922574 2.559464 1.514631 2.518500 4.009123 14 H 3.844563 3.324342 2.155763 3.387200 4.922906 15 H 3.499880 3.280793 2.129097 3.005171 4.542186 16 C 2.518473 1.514631 2.559462 2.922528 3.491871 17 H 3.387231 2.155774 3.324478 3.844641 4.289355 18 H 3.005008 2.129083 3.280636 3.499628 3.866710 19 O 3.067620 2.931933 3.853480 3.555292 3.222811 20 O 3.555098 3.853400 2.931898 3.067497 4.010471 21 C 3.694609 3.935866 3.935921 3.694674 3.830899 22 H 4.756848 4.848374 4.848381 4.756887 4.888633 23 H 3.741714 4.300918 4.301042 3.741822 3.608566 6 7 8 9 10 6 H 0.000000 7 C 3.898080 0.000000 8 H 4.831963 1.081403 0.000000 9 C 3.427652 1.383402 2.212283 0.000000 10 H 4.079317 2.212274 2.692450 1.081406 0.000000 11 H 2.458061 3.751203 4.484841 2.702913 2.635523 12 H 4.268871 2.702987 2.635720 3.751252 4.484974 13 C 3.491891 3.201970 3.450812 2.845709 2.777575 14 H 4.289331 3.333372 3.432727 2.805373 2.339952 15 H 3.866857 4.280391 4.500240 3.894614 3.756909 16 C 4.009075 2.845799 2.777655 3.202150 3.451090 17 H 4.922999 2.805661 2.340194 3.333854 3.433360 18 H 4.541899 3.894731 3.757116 4.280516 4.500485 19 O 4.010749 1.392861 2.109938 2.259516 3.257666 20 O 3.222672 2.259515 3.257686 1.392853 2.109949 21 C 3.831028 2.244522 3.161898 2.244517 3.161883 22 H 4.888717 2.863241 3.563331 2.863222 3.563286 23 H 3.608781 3.089243 4.046421 3.089242 4.046419 11 12 13 14 15 11 H 0.000000 12 H 4.890674 0.000000 13 C 2.218832 3.541359 0.000000 14 H 2.505078 4.211414 1.098322 0.000000 15 H 2.585923 4.223443 1.098723 1.746803 0.000000 16 C 3.541365 2.218843 1.557659 2.203801 2.181347 17 H 4.211588 2.505028 2.203799 2.343533 2.897171 18 H 4.223275 2.586017 2.181345 2.897311 2.279751 19 O 4.539970 3.069259 4.374975 4.643413 5.404896 20 O 3.069297 4.539856 3.946704 4.024939 4.898591 21 C 4.312038 4.311913 4.822239 5.004489 5.825681 22 H 5.127940 5.127889 5.638640 5.652837 6.680396 23 H 4.650800 4.650567 5.375435 5.719442 6.290596 16 17 18 19 20 16 C 0.000000 17 H 1.098321 0.000000 18 H 1.098724 1.746810 0.000000 19 O 3.946758 4.025118 4.898648 0.000000 20 O 4.375056 4.643801 5.404871 2.288098 0.000000 21 C 4.822295 5.004773 5.825672 1.420515 1.420527 22 H 5.638736 5.653188 6.680460 2.074954 2.074976 23 H 5.375437 5.719638 6.290488 2.062525 2.062515 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093570 1.806984 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 0.813535 -0.705628 1.466789 2 6 0 1.102804 -1.366382 0.287049 3 6 0 1.102835 1.366400 0.286867 4 6 0 0.813588 0.705805 1.466703 5 1 0 0.370181 -1.245187 2.299885 6 1 0 0.370290 1.245496 2.299744 7 6 0 -0.755773 -0.691686 -0.889979 8 1 0 -0.450566 -1.346189 -1.694906 9 6 0 -0.755792 0.691717 -0.889938 10 1 0 -0.450625 1.346261 -1.694849 11 1 0 0.964029 2.445348 0.238217 12 1 0 0.963935 -2.445326 0.238512 13 6 0 2.082724 0.778763 -0.707420 14 1 0 1.882722 1.171555 -1.713415 15 1 0 3.087762 1.139902 -0.449216 16 6 0 2.082812 -0.778897 -0.707212 17 1 0 1.883063 -1.171978 -1.713143 18 1 0 3.087837 -1.139850 -0.448694 19 8 0 -1.797152 -1.144069 -0.083170 20 8 0 -1.797121 1.144029 -0.083038 21 6 0 -2.587428 -0.000033 0.207536 22 1 0 -3.494609 0.000003 -0.422546 23 1 0 -2.855658 -0.000075 1.267700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534301 0.9990837 0.9274547 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537358896370 -1.333443533336 2.771828634854 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.537358896370 -1.333443533336 2.771828634854 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.537358896370 -1.333443533336 2.771828634854 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537358896370 -1.333443533336 2.771828634854 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.083997306674 -2.582087317078 0.542443338507 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.083997306674 -2.582087317078 0.542443338507 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.083997306674 -2.582087317078 0.542443338507 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.083997306674 -2.582087317078 0.542443338507 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.084057006358 2.582121779897 0.542100635713 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.084057006358 2.582121779897 0.542100635713 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.084057006358 2.582121779897 0.542100635713 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.084057006358 2.582121779897 0.542100635713 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.537458153527 1.333777265161 2.771667386387 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.537458153527 1.333777265161 2.771667386387 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.537458153527 1.333777265161 2.771667386387 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.537458153527 1.333777265161 2.771667386387 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.699540192540 -2.353062753173 4.346153600038 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.699540192540 -2.353062753173 4.346153600038 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.699746549437 2.353646551096 4.345886528039 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.699746549437 2.353646551096 4.345886528039 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.428204509184 -1.307096283200 -1.681816429437 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -1.428204509184 -1.307096283200 -1.681816429437 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -1.428204509184 -1.307096283200 -1.681816429437 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.428204509184 -1.307096283200 -1.681816429437 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.851447035283 -2.543928070399 -3.202908386763 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.851447035283 -2.543928070399 -3.202908386763 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.428240352463 1.307155230175 -1.681738209740 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -1.428240352463 1.307155230175 -1.681738209740 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -1.428240352463 1.307155230175 -1.681738209740 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.428240352463 1.307155230175 -1.681738209740 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.851557248621 2.544064989481 -3.202800152844 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.851557248621 2.544064989481 -3.202800152844 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.821750507958 4.621038166450 0.450165511996 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.821750507958 4.621038166450 0.450165511996 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.821572526647 -4.620996145013 0.450721473863 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.821572526647 -4.620996145013 0.450721473863 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.935777453321 1.471648404531 -1.336830180308 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 3.935777453321 1.471648404531 -1.336830180308 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 3.935777453321 1.471648404531 -1.336830180308 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.935777453321 1.471648404531 -1.336830180308 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 3.557829858185 2.213917624588 -3.237884401227 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 3.557829858185 2.213917624588 -3.237884401227 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 5.835025059536 2.154102109237 -0.848894849881 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 5.835025059536 2.154102109237 -0.848894849881 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 3.935943843487 -1.471901114812 -1.336436256910 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 3.935943843487 -1.471901114812 -1.336436256910 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 3.935943843487 -1.471901114812 -1.336436256910 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 3.935943843487 -1.471901114812 -1.336436256910 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 3.558473233265 -2.214717360479 -3.237370236589 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 3.558473233265 -2.214717360479 -3.237370236589 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.835167141613 -2.154003640508 -0.847908674280 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.835167141613 -2.154003640508 -0.847908674280 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.396125603918 -2.161976861355 -0.157168983465 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.396125603918 -2.161976861355 -0.157168983465 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.396125603918 -2.161976861355 -0.157168983465 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.396125603918 -2.161976861355 -0.157168983465 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.396066986633 2.161902184068 -0.156918553001 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.396066986633 2.161902184068 -0.156918553001 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.396066986633 2.161902184068 -0.156918553001 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.396066986633 2.161902184068 -0.156918553001 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.889530285879 -0.000062502331 0.392185928364 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.889530285879 -0.000062502331 0.392185928364 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.889530285879 -0.000062502331 0.392185928364 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.889530285879 -0.000062502331 0.392185928364 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.603853399087 0.000006494768 -0.798495668763 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.603853399087 0.000006494768 -0.798495668763 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.396411735040 -0.000142121799 2.395606463554 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.396411735040 -0.000142121799 2.395606463554 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1494364025 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_endots_tsb3ylpopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586537 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05345 1.07612 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58414 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73242 1.74683 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02325 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18123 2.18373 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55040 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80347 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01188 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00008 0.00003 -0.00003 -0.00021 -0.00032 3 2PX 0.00004 -0.00005 0.00004 0.00009 0.00005 4 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 5 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 6 3S 0.00093 -0.00027 0.00056 0.00021 0.00042 7 3PX -0.00009 0.00004 -0.00004 -0.00015 -0.00041 8 3PY 0.00028 -0.00008 -0.00012 0.00018 0.00110 9 3PZ -0.00030 0.00015 -0.00013 -0.00010 0.00054 10 4XX -0.00007 0.00006 -0.00003 -0.00015 -0.00015 11 4YY -0.00004 0.00004 -0.00001 -0.00013 -0.00013 12 4ZZ -0.00003 0.00003 0.00000 -0.00014 -0.00013 13 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 14 4XZ -0.00001 0.00001 -0.00002 0.00003 0.00002 15 4YZ -0.00001 0.00000 0.00000 0.00004 -0.00001 16 2 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 17 2S 0.00008 -0.00011 0.00008 -0.00040 -0.00093 18 2PX 0.00002 -0.00005 -0.00004 0.00006 0.00005 19 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 20 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00076 0.00071 -0.00054 0.00143 0.00418 22 3PX -0.00001 0.00015 0.00018 -0.00077 -0.00117 23 3PY -0.00033 0.00027 -0.00038 0.00028 0.00133 24 3PZ 0.00009 -0.00031 -0.00029 -0.00005 0.00027 25 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 26 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 29 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 30 4YZ 0.00000 -0.00002 -0.00002 0.00000 -0.00001 31 3 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 32 2S -0.00012 -0.00007 0.00008 -0.00040 0.00093 33 2PX -0.00003 -0.00004 -0.00004 0.00006 -0.00005 34 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 35 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 36 3S 0.00096 0.00039 -0.00054 0.00143 -0.00418 37 3PX 0.00006 0.00013 0.00018 -0.00077 0.00116 38 3PY -0.00040 -0.00014 0.00038 -0.00028 0.00133 39 3PZ -0.00020 -0.00025 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 44 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 45 4YZ 0.00001 0.00002 0.00002 0.00000 -0.00001 46 4 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 47 2S 0.00008 0.00000 -0.00003 -0.00021 0.00032 48 2PX -0.00006 -0.00003 0.00004 0.00009 -0.00005 49 2PY 0.00001 0.00001 0.00001 0.00005 0.00002 50 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 51 3S -0.00097 0.00008 0.00056 0.00021 -0.00042 52 3PX 0.00010 0.00001 -0.00004 -0.00015 0.00041 53 3PY 0.00029 -0.00002 0.00012 -0.00018 0.00110 54 3PZ 0.00033 0.00003 -0.00013 -0.00010 -0.00054 55 4XX 0.00008 0.00003 -0.00003 -0.00015 0.00015 56 4YY 0.00005 0.00003 -0.00001 -0.00013 0.00013 57 4ZZ 0.00003 0.00001 0.00000 -0.00014 0.00013 58 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 59 4XZ 0.00001 0.00001 -0.00002 0.00003 -0.00002 60 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 61 5 H 1S -0.00003 0.00002 -0.00003 0.00005 -0.00002 62 2S 0.00005 -0.00003 -0.00005 -0.00014 -0.00013 63 6 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 64 2S -0.00006 -0.00001 -0.00005 -0.00014 0.00013 65 7 C 1S -0.00001 0.00000 -0.00012 0.70178 0.70262 66 2S -0.00011 0.00027 -0.00037 0.03459 0.03563 67 2PX 0.00019 -0.00018 -0.00006 -0.00042 -0.00032 68 2PY 0.00006 -0.00014 -0.00013 -0.00028 0.00007 69 2PZ -0.00015 0.00017 0.00003 0.00052 0.00061 70 3S 0.00136 -0.00159 0.00100 -0.00726 -0.01891 71 3PX -0.00098 0.00056 -0.00084 -0.00005 -0.00001 72 3PY -0.00037 0.00057 0.00051 0.00055 -0.00447 73 3PZ 0.00089 -0.00054 0.00071 -0.00060 -0.00249 74 4XX -0.00007 0.00007 0.00012 -0.00638 -0.00611 75 4YY -0.00014 0.00001 -0.00003 -0.00642 -0.00590 76 4ZZ -0.00006 0.00001 -0.00006 -0.00634 -0.00607 77 4XY -0.00002 0.00007 -0.00004 0.00009 -0.00004 78 4XZ 0.00005 -0.00005 -0.00017 -0.00020 -0.00020 79 4YZ 0.00001 -0.00007 -0.00001 0.00008 0.00001 80 8 H 1S 0.00001 0.00011 0.00006 -0.00027 -0.00008 81 2S 0.00008 0.00006 0.00031 0.00163 0.00089 82 9 C 1S 0.00001 0.00000 -0.00012 0.70228 -0.70212 83 2S 0.00020 0.00022 -0.00037 0.03461 -0.03561 84 2PX -0.00024 -0.00010 -0.00006 -0.00042 0.00032 85 2PY 0.00011 0.00011 0.00013 0.00028 0.00007 86 2PZ 0.00020 0.00010 0.00003 0.00052 -0.00061 87 3S -0.00184 -0.00099 0.00100 -0.00728 0.01891 88 3PX 0.00112 0.00017 -0.00084 -0.00005 0.00001 89 3PY -0.00055 -0.00040 -0.00051 -0.00055 -0.00447 90 3PZ -0.00102 -0.00018 0.00071 -0.00060 0.00249 91 4XX 0.00009 0.00004 0.00012 -0.00638 0.00611 92 4YY 0.00014 -0.00004 -0.00003 -0.00643 0.00589 93 4ZZ 0.00006 -0.00001 -0.00006 -0.00635 0.00607 94 4XY -0.00005 -0.00006 0.00004 -0.00009 -0.00004 95 4XZ -0.00007 -0.00003 -0.00017 -0.00020 0.00020 96 4YZ 0.00004 0.00006 0.00001 -0.00008 0.00001 97 10 H 1S 0.00004 0.00011 0.00006 -0.00027 0.00008 98 2S -0.00005 0.00008 0.00031 0.00163 -0.00089 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 100 2S 0.00006 0.00002 -0.00012 -0.00011 0.00006 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 102 2S -0.00005 0.00005 -0.00012 -0.00010 -0.00006 103 13 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 104 2S 0.00012 0.00005 -0.00005 -0.00009 0.00007 105 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 106 2PY 0.00000 -0.00002 0.00004 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0.20002 9 3PZ 0.21534 10 4XX -0.01974 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60228 19 2PY 0.72574 20 2PZ 0.69716 21 3S 0.58678 22 3PX 0.33968 23 3PY 0.24543 24 3PZ 0.24620 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60226 34 2PY 0.72573 35 2PZ 0.69718 36 3S 0.58678 37 3PX 0.33971 38 3PY 0.24543 39 3PZ 0.24618 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60697 49 2PY 0.74878 50 2PZ 0.72128 51 3S 0.49775 52 3PX 0.40281 53 3PY 0.20002 54 3PZ 0.21533 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00312 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 C 1S 1.99220 66 2S 0.70368 67 2PX 0.60644 68 2PY 0.75457 69 2PZ 0.64392 70 3S 0.48907 71 3PX 0.27373 72 3PY 0.17607 73 3PZ 0.24779 74 4XX -0.00674 75 4YY 0.00492 76 4ZZ -0.00147 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31107 82 9 C 1S 1.99220 83 2S 0.70368 84 2PX 0.60644 85 2PY 0.75458 86 2PZ 0.64391 87 3S 0.48907 88 3PX 0.27374 89 3PY 0.17608 90 3PZ 0.24778 91 4XX -0.00674 92 4YY 0.00492 93 4ZZ -0.00147 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31107 99 11 H 1S 0.53316 100 2S 0.34212 101 12 H 1S 0.53316 102 2S 0.34211 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70886 106 2PY 0.68425 107 2PZ 0.71024 108 3S 0.58576 109 3PX 0.31162 110 3PY 0.27242 111 3PZ 0.30475 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00713 116 4XZ 0.00535 117 4YZ 0.00752 118 14 H 1S 0.53342 119 2S 0.33924 120 15 H 1S 0.52925 121 2S 0.32172 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70886 125 2PY 0.68425 126 2PZ 0.71024 127 3S 0.58576 128 3PX 0.31162 129 3PY 0.27242 130 3PZ 0.30475 131 4XX 0.00442 132 4YY -0.00230 133 4ZZ 0.00462 134 4XY 0.00713 135 4XZ 0.00536 136 4YZ 0.00752 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.52925 140 2S 0.32172 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90462 144 2PY 0.96624 145 2PZ 1.04402 146 3S 1.01130 147 3PX 0.48633 148 3PY 0.56109 149 3PZ 0.60066 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90463 159 2PY 0.96624 160 2PZ 1.04401 161 3S 1.01131 162 3PX 0.48634 163 3PY 0.56110 164 3PZ 0.60065 165 4XX 0.00298 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67632 174 2PY 0.53364 175 2PZ 0.77482 176 3S 0.44897 177 3PX 0.18880 178 3PY 0.10122 179 3PZ 0.28845 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01632 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33334 188 23 H 1S 0.54105 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863748 0.567556 -0.040451 0.513842 0.366954 -0.050071 2 C 0.567556 4.996742 -0.023076 -0.040454 -0.049076 0.005863 3 C -0.040451 -0.023076 4.996748 0.567560 0.005863 -0.049075 4 C 0.513842 -0.040454 0.567560 4.863736 -0.050071 0.366954 5 H 0.366954 -0.049076 0.005863 -0.050071 0.612035 -0.007056 6 H -0.050071 0.005863 -0.049075 0.366954 -0.007056 0.612034 7 C -0.014274 0.108680 -0.005101 -0.027139 0.000046 0.000247 8 H -0.000241 -0.025380 0.001566 0.001155 -0.000105 0.000012 9 C -0.027139 -0.005098 0.108688 -0.014282 0.000247 0.000046 10 H 0.001155 0.001566 -0.025388 -0.000242 0.000012 -0.000105 11 H 0.007059 0.000197 0.361727 -0.038390 -0.000146 -0.007911 12 H -0.038391 0.361728 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030119 -0.035090 0.371241 -0.024795 -0.000116 0.005622 14 H 0.000899 0.001628 -0.037712 0.003489 0.000016 -0.000185 15 H 0.001826 0.002206 -0.034287 -0.005804 -0.000002 -0.000064 16 C -0.024796 0.371238 -0.035092 -0.030115 0.005622 -0.000116 17 H 0.003490 -0.037704 0.001630 0.000899 -0.000185 0.000016 18 H -0.005808 -0.034292 0.002204 0.001828 -0.000064 -0.000002 19 O 0.001623 -0.020447 -0.000063 0.002494 0.000455 -0.000013 20 O 0.002496 -0.000063 -0.020449 0.001625 -0.000013 0.000455 21 C 0.002094 0.001062 0.001062 0.002094 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000026 0.000223 0.000223 -0.000027 0.000088 0.000088 7 8 9 10 11 12 1 C -0.014274 -0.000241 -0.027139 0.001155 0.007059 -0.038391 2 C 0.108680 -0.025380 -0.005098 0.001566 0.000197 0.361728 3 C -0.005101 0.001566 0.108688 -0.025388 0.361727 0.000197 4 C -0.027139 0.001155 -0.014282 -0.000242 -0.038390 0.007059 5 H 0.000046 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000046 -0.000105 -0.007911 -0.000146 7 C 4.925822 0.363412 0.511381 -0.045552 0.000945 -0.008925 8 H 0.363412 0.566948 -0.045550 -0.000242 -0.000045 0.000007 9 C 0.511381 -0.045550 4.925840 0.363412 -0.008926 0.000944 10 H -0.045552 -0.000242 0.363412 0.566952 0.000007 -0.000045 11 H 0.000945 -0.000045 -0.008926 0.000007 0.610158 -0.000003 12 H -0.008925 0.000007 0.000944 -0.000045 -0.000003 0.610155 13 C -0.008677 0.000177 -0.016332 -0.002068 -0.053191 0.005215 14 H 0.000464 -0.000511 -0.005290 0.007914 -0.001210 -0.000165 15 H 0.000388 0.000014 0.002107 -0.000275 -0.000543 -0.000109 16 C -0.016329 -0.002064 -0.008676 0.000177 0.005215 -0.053190 17 H -0.005286 0.007908 0.000464 -0.000510 -0.000165 -0.001213 18 H 0.002106 -0.000275 0.000388 0.000014 -0.000109 -0.000541 19 O 0.232653 -0.034867 -0.040898 0.002095 -0.000014 0.000695 20 O -0.040897 0.002095 0.232645 -0.034865 0.000694 -0.000014 21 C -0.062516 0.005511 -0.062514 0.005511 -0.000074 -0.000074 22 H 0.005054 0.000721 0.005052 0.000721 0.000000 0.000000 23 H 0.005086 -0.000316 0.005087 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030119 0.000899 0.001826 -0.024796 0.003490 -0.005808 2 C -0.035090 0.001628 0.002206 0.371238 -0.037704 -0.034292 3 C 0.371241 -0.037712 -0.034287 -0.035092 0.001630 0.002204 4 C -0.024795 0.003489 -0.005804 -0.030115 0.000899 0.001828 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008677 0.000464 0.000388 -0.016329 -0.005286 0.002106 8 H 0.000177 -0.000511 0.000014 -0.002064 0.007908 -0.000275 9 C -0.016332 -0.005290 0.002107 -0.008676 0.000464 0.000388 10 H -0.002068 0.007914 -0.000275 0.000177 -0.000510 0.000014 11 H -0.053191 -0.001210 -0.000543 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053190 -0.001213 -0.000541 13 C 5.075085 0.356908 0.368640 0.329149 -0.028745 -0.035155 14 H 0.356908 0.625255 -0.043451 -0.028744 -0.011487 0.004712 15 H 0.368640 -0.043451 0.601475 -0.035153 0.004710 -0.010679 16 C 0.329149 -0.028744 -0.035153 5.075071 0.356914 0.368642 17 H -0.028745 -0.011487 0.004710 0.356914 0.625238 -0.043449 18 H -0.035155 0.004712 -0.010679 0.368642 -0.043449 0.601475 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001623 0.002496 0.002094 0.000173 -0.000026 2 C -0.020447 -0.000063 0.001062 -0.000104 0.000223 3 C -0.000063 -0.020449 0.001062 -0.000104 0.000223 4 C 0.002494 0.001625 0.002094 0.000173 -0.000027 5 H 0.000455 -0.000013 0.000109 0.000002 0.000088 6 H -0.000013 0.000455 0.000109 0.000002 0.000088 7 C 0.232653 -0.040897 -0.062516 0.005054 0.005086 8 H -0.034867 0.002095 0.005511 0.000721 -0.000316 9 C -0.040898 0.232645 -0.062514 0.005052 0.005087 10 H 0.002095 -0.034865 0.005511 0.000721 -0.000316 11 H -0.000014 0.000694 -0.000074 0.000000 0.000003 12 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000367 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198868 -0.046015 0.265671 -0.050473 -0.034081 20 O -0.046015 8.198873 0.265667 -0.050469 -0.034082 21 C 0.265671 0.265667 4.653404 0.344924 0.370048 22 H -0.050473 -0.050469 0.344924 0.685953 -0.067646 23 H -0.034081 -0.034082 0.370048 -0.067646 0.603075 Mulliken charges: 1 1 C -0.101598 2 C -0.147905 3 C -0.147909 4 C -0.101587 5 H 0.123298 6 H 0.123298 7 C 0.078413 8 H 0.160067 9 C 0.078404 10 H 0.160069 11 H 0.124723 12 H 0.124724 13 C -0.278291 14 H 0.127342 15 H 0.149024 16 C -0.278295 17 H 0.127347 18 H 0.149028 19 O -0.478333 20 O -0.478335 21 C 0.207924 22 H 0.126015 23 H 0.152578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021699 2 C -0.023181 3 C -0.023186 4 C 0.021711 7 C 0.238480 9 C 0.238474 13 C -0.001925 16 C -0.001920 19 O -0.478333 20 O -0.478335 21 C 0.486517 APT charges: 1 1 C -0.068052 2 C 0.096360 3 C 0.096360 4 C -0.068046 5 H 0.007985 6 H 0.007987 7 C 0.311552 8 H 0.010279 9 C 0.311532 10 H 0.010275 11 H -0.023349 12 H -0.023346 13 C 0.094288 14 H -0.045916 15 H -0.051916 16 C 0.094289 17 H -0.045911 18 H -0.051920 19 O -0.647132 20 O -0.647116 21 C 0.812935 22 H -0.128395 23 H -0.052742 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060067 2 C 0.073014 3 C 0.073010 4 C -0.060060 7 C 0.321831 9 C 0.321807 13 C -0.003544 16 C -0.003542 19 O -0.647132 20 O -0.647116 21 C 0.631798 Electronic spatial extent (au): = 1485.1374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5575 YY= -66.3031 ZZ= -62.1438 XY= -0.0001 XZ= -2.8243 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8577 XY= -0.0001 XZ= -2.8243 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7680 YYY= 0.0005 ZZZ= -0.9049 XYY= 4.0790 XXY= -0.0001 XXZ= 0.4504 XZZ= -11.0208 YZZ= -0.0004 YYZ= -2.8064 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8694 YYYY= -453.5190 ZZZZ= -374.8180 XXXY= 0.0010 XXXZ= -18.8550 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -10.3969 ZZZY= 0.0024 XXYY= -281.2154 XXZZ= -255.2211 YYZZ= -134.4999 XXYZ= -0.0022 YYXZ= -1.1866 ZZXY= -0.0003 N-N= 6.491494364025D+02 E-N=-2.463406658003D+03 KE= 4.958692972760D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026208 2 O -19.168145 29.026411 3 O -10.286020 15.888299 4 O -10.237379 15.880866 5 O -10.236771 15.892191 6 O -10.185784 15.881676 7 O -10.185613 15.887770 8 O -10.184997 15.891284 9 O -10.184982 15.885132 10 O -10.169177 15.876564 11 O -10.168688 15.886139 12 O -1.102113 2.290469 13 O -1.006407 2.783780 14 O -0.830583 1.393777 15 O -0.761099 1.732922 16 O -0.735993 1.473514 17 O -0.729958 1.511907 18 O -0.641462 1.871427 19 O -0.607850 1.696796 20 O -0.606734 1.505097 21 O -0.585295 1.405904 22 O -0.528810 1.344196 23 O -0.500669 1.235643 24 O -0.494692 0.988541 25 O -0.470842 1.372462 26 O -0.453093 1.129688 27 O -0.451443 1.558043 28 O -0.439883 1.455863 29 O -0.408473 1.373782 30 O -0.397517 1.222884 31 O -0.388483 1.335183 32 O -0.379531 1.738070 33 O -0.362683 1.577333 34 O -0.351211 2.030340 35 O -0.345827 1.372148 36 O -0.328502 2.080136 37 O -0.322521 1.474637 38 O -0.317247 1.376124 39 O -0.274647 1.485716 40 O -0.196481 1.364472 41 O -0.190517 1.731255 42 V -0.004620 1.485933 43 V 0.015432 1.609493 44 V 0.081002 0.915245 45 V 0.109310 1.687707 46 V 0.112678 1.183742 47 V 0.119649 0.934079 48 V 0.130580 1.027797 49 V 0.133835 1.168543 50 V 0.145665 1.769703 51 V 0.154505 1.476233 52 V 0.169649 1.340516 53 V 0.171652 1.165913 54 V 0.175192 1.480736 55 V 0.180015 1.673995 56 V 0.197234 1.280024 57 V 0.202999 1.210208 58 V 0.212507 2.247477 59 V 0.242898 1.377325 60 V 0.243186 1.426376 61 V 0.247892 1.298377 62 V 0.305768 1.659869 63 V 0.317429 1.461583 64 V 0.328670 1.784357 65 V 0.375844 2.420587 66 V 0.435525 1.974865 67 V 0.470780 1.836083 68 V 0.482677 1.849492 69 V 0.487316 1.723729 70 V 0.505737 1.943600 71 V 0.530408 2.089142 72 V 0.534098 2.108722 73 V 0.546823 2.682770 74 V 0.570171 2.010614 75 V 0.573648 2.105124 76 V 0.582502 1.892897 77 V 0.582921 2.333215 78 V 0.605967 2.037519 79 V 0.626447 1.941505 80 V 0.646684 2.544749 81 V 0.651715 2.585765 82 V 0.680286 2.396497 83 V 0.691768 2.207464 84 V 0.725479 2.419981 85 V 0.738148 2.502919 86 V 0.747112 2.102203 87 V 0.763058 2.595414 88 V 0.804859 2.689968 89 V 0.813033 2.493412 90 V 0.824740 2.636217 91 V 0.835676 2.550328 92 V 0.847815 2.543836 93 V 0.849114 2.717482 94 V 0.859115 2.467511 95 V 0.866605 2.758931 96 V 0.882300 2.477130 97 V 0.888055 2.763397 98 V 0.891082 2.716563 99 V 0.897251 2.421049 100 V 0.904015 2.640431 101 V 0.919501 2.645898 102 V 0.950551 2.581700 103 V 0.962275 2.723212 104 V 0.973370 2.502674 105 V 0.985599 2.701689 106 V 1.011357 2.626907 107 V 1.053446 2.444060 108 V 1.076121 2.863416 109 V 1.120437 2.670358 110 V 1.129674 2.448773 111 V 1.140316 2.491317 112 V 1.148110 2.912269 113 V 1.199617 2.731683 114 V 1.202988 2.409973 115 V 1.251517 2.443004 116 V 1.289985 2.614873 117 V 1.314329 3.088108 118 V 1.329335 2.513801 119 V 1.399913 2.550900 120 V 1.415032 2.593787 121 V 1.441401 2.613821 122 V 1.462981 2.614757 123 V 1.486728 2.665687 124 V 1.533140 2.751287 125 V 1.563872 2.815572 126 V 1.584142 2.784665 127 V 1.629005 2.826457 128 V 1.644026 2.794676 129 V 1.679852 2.875080 130 V 1.732421 2.883877 131 V 1.746833 2.873332 132 V 1.759802 3.108731 133 V 1.792163 3.008151 134 V 1.857997 3.081151 135 V 1.870895 3.167638 136 V 1.893812 3.375213 137 V 1.898640 3.266030 138 V 1.944177 3.272833 139 V 1.961284 3.454017 140 V 1.963133 3.439949 141 V 1.988868 3.731201 142 V 2.013162 3.677561 143 V 2.015462 3.676416 144 V 2.023246 3.500501 145 V 2.059259 3.569057 146 V 2.077820 3.498403 147 V 2.098825 3.469777 148 V 2.113567 3.535470 149 V 2.181233 3.674426 150 V 2.183727 3.631557 151 V 2.237847 3.551377 152 V 2.261897 3.625861 153 V 2.278226 3.580940 154 V 2.279635 3.533990 155 V 2.316290 3.724517 156 V 2.318615 3.591504 157 V 2.372402 3.754129 158 V 2.414594 3.847200 159 V 2.448602 3.809399 160 V 2.459896 3.794909 161 V 2.464062 3.874421 162 V 2.482333 3.840159 163 V 2.510898 4.035297 164 V 2.550404 3.953398 165 V 2.590785 4.382851 166 V 2.633656 4.414811 167 V 2.648753 4.252936 168 V 2.674130 4.230544 169 V 2.691906 4.389537 170 V 2.701510 4.314833 171 V 2.754757 4.306814 172 V 2.767590 4.287612 173 V 2.803467 4.638548 174 V 2.888683 4.501857 175 V 2.896749 4.660083 176 V 2.943395 4.756896 177 V 3.132761 4.935393 178 V 3.137585 4.878552 179 V 4.011882 10.923907 180 V 4.124324 10.774065 181 V 4.127736 10.127352 182 V 4.223123 10.317891 183 V 4.288360 10.231840 184 V 4.360767 10.435652 185 V 4.379920 10.329855 186 V 4.448627 10.394570 187 V 4.509001 10.502685 188 V 4.603264 10.567490 189 V 4.870968 11.529720 Total kinetic energy from orbitals= 4.958692972760D+02 Exact polarizability: 113.354 0.000 96.187 1.769 0.000 95.221 Approx polarizability: 162.473 0.002 176.000 16.888 0.000 166.127 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9398 -6.3944 -4.6958 -4.6222 -0.0009 0.0004 Low frequencies --- 0.0008 65.8846 111.1180 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1836654 6.7621800 5.4539029 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9398 65.8743 111.1174 Red. masses -- 7.0576 3.4205 2.2871 Frc consts -- 1.1285 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2873 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 2 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 3 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 4 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 5 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 6 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 7 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 8 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 9 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 10 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 11 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 12 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 13 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 14 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 15 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 16 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 17 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 18 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 19 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 20 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 21 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 22 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 23 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8444 162.6208 167.6460 Red. masses -- 4.4013 2.6033 4.6581 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0365 1.0837 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.04 0.04 0.09 0.03 0.22 0.00 0.13 2 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 3 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 4 6 -0.08 -0.04 -0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 5 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 6 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 7 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 8 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 9 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 10 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 11 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 12 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 13 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 14 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 15 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 16 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 17 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 18 1 0.20 0.18 0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 19 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 20 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 7 8 9 A A A Frequencies -- 232.5589 264.5654 391.1476 Red. masses -- 4.1731 4.1080 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7799 3.5612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 2 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 3 6 0.07 0.06 0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 4 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 5 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 -0.33 -0.02 -0.16 6 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 -0.33 0.02 -0.16 7 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 8 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 0.16 0.03 0.17 9 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 0.11 0.00 0.17 10 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 11 1 0.01 0.05 0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 12 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 13 6 -0.05 0.12 -0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 14 1 -0.28 0.05 -0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 15 1 -0.02 0.21 -0.29 0.18 0.01 0.29 0.05 0.02 -0.30 16 6 0.05 0.12 0.06 0.24 0.00 0.07 0.01 0.01 -0.10 17 1 0.28 0.05 0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 18 1 0.02 0.21 0.29 0.18 -0.01 0.29 0.05 -0.02 -0.30 19 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 20 8 0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 0.03 -0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5286 549.2871 582.5730 Red. masses -- 3.2829 5.4809 3.8355 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0235 0.0082 1.1341 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.03 2 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 3 6 0.09 0.02 0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 4 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 5 1 0.52 -0.08 0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 6 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 0.28 0.00 0.09 7 6 0.12 0.01 0.10 0.01 -0.02 0.02 0.20 0.01 0.22 8 1 0.05 0.05 0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 9 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 10 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 11 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 12 1 0.04 0.00 0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 13 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 14 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 15 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 16 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 17 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 18 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 19 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 20 8 0.03 0.01 0.05 0.02 -0.01 0.01 0.04 0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 597.3799 700.9937 744.6203 Red. masses -- 5.4916 1.1696 6.5794 Frc consts -- 1.1546 0.3386 2.1493 IR Inten -- 2.4052 19.8454 1.5317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 2 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 0.01 0.00 4 6 -0.08 -0.03 0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 5 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 6 1 -0.04 0.22 0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 7 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 8 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 9 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 10 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 11 1 0.08 -0.31 -0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 12 1 0.08 0.31 -0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 13 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 14 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 15 1 0.09 0.10 -0.21 0.00 0.00 0.00 0.01 0.03 -0.06 16 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 17 1 -0.08 -0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 0.01 18 1 0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 19 8 0.00 0.01 0.01 0.00 0.03 0.00 0.01 0.39 0.01 20 8 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 22 1 0.00 0.00 -0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 16 17 18 A A A Frequencies -- 781.1982 817.5868 818.3809 Red. masses -- 1.1467 1.6034 1.5532 Frc consts -- 0.4123 0.6315 0.6129 IR Inten -- 15.4355 0.9355 26.6276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 2 6 -0.01 0.04 -0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 3 6 -0.01 -0.04 -0.01 0.03 -0.06 0.02 0.01 0.00 0.01 4 6 -0.04 0.00 -0.02 0.07 0.04 0.08 -0.01 0.00 0.03 5 1 0.27 -0.08 0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 6 1 0.27 0.08 0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 7 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 8 1 0.38 -0.18 0.33 -0.01 -0.02 -0.04 0.40 -0.20 0.48 9 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 10 1 0.38 0.18 0.33 0.01 -0.02 0.04 -0.40 -0.20 -0.48 11 1 0.12 -0.02 0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 12 1 0.12 0.02 0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 13 6 -0.02 -0.02 -0.03 0.06 0.02 0.00 0.04 0.00 -0.01 14 1 0.19 0.10 -0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 15 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 16 6 -0.02 0.02 -0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 17 1 0.19 -0.10 -0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 18 1 -0.05 0.10 0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 19 8 0.00 0.01 0.00 0.03 0.04 -0.02 0.01 -0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.04 0.02 -0.01 -0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 837.6010 849.3891 866.8349 Red. masses -- 1.9909 1.6201 3.8474 Frc consts -- 0.8230 0.6886 1.7033 IR Inten -- 0.6362 1.7939 11.9650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 2 6 -0.01 -0.07 0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 0.06 -0.04 0.01 0.01 0.04 0.01 0.03 5 1 -0.09 0.02 0.05 0.26 0.01 0.19 0.14 -0.01 0.05 6 1 -0.09 -0.02 0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 7 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 8 1 -0.10 0.06 -0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 9 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 10 1 -0.10 -0.06 -0.09 0.17 0.10 0.15 0.31 0.38 0.16 11 1 -0.17 0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 12 1 -0.17 -0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 13 6 0.02 0.12 -0.13 0.11 0.08 -0.02 0.01 0.00 0.01 14 1 0.34 0.41 -0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 15 1 0.04 -0.18 0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 16 6 0.02 -0.12 -0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 17 1 0.34 -0.41 -0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 18 1 0.04 0.18 0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8605 961.4585 961.7357 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6566 0.1786 0.7979 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.05 0.05 0.02 0.01 -0.12 -0.04 0.03 2 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.02 0.10 0.00 3 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.02 0.10 0.00 4 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.12 -0.04 -0.03 5 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.14 0.53 -0.12 0.32 6 1 0.10 -0.23 0.24 -0.31 -0.09 -0.14 -0.53 -0.12 -0.32 7 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 8 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 0.00 -0.01 9 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 10 1 0.05 0.03 0.06 0.09 0.16 0.12 -0.03 -0.01 0.01 11 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.04 0.11 0.11 12 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.05 0.11 -0.11 13 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 -0.07 -0.04 0.01 14 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 15 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.07 0.11 16 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 0.07 -0.04 -0.01 17 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 18 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 19 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 972.1252 1008.1362 1016.8947 Red. masses -- 3.5434 1.7772 5.8219 Frc consts -- 1.9729 1.0642 3.5470 IR Inten -- 62.0258 6.3568 2.3022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 0.04 -0.03 2 6 0.00 0.04 -0.01 -0.06 0.08 -0.02 0.03 0.02 0.02 3 6 0.00 0.04 0.01 0.06 0.08 0.02 0.03 -0.02 0.02 4 6 0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 -0.04 -0.03 5 1 -0.01 -0.02 0.02 -0.33 0.04 -0.01 0.08 0.05 0.02 6 1 0.01 -0.02 -0.02 0.33 0.04 0.01 0.08 -0.05 0.02 7 6 -0.05 0.00 0.08 -0.02 0.02 -0.02 0.21 -0.04 -0.18 8 1 -0.38 -0.25 0.15 0.12 -0.01 0.07 0.22 -0.12 -0.13 9 6 0.05 0.00 -0.08 0.02 0.02 0.02 0.21 0.04 -0.18 10 1 0.38 -0.25 -0.15 -0.12 -0.01 -0.07 0.22 0.12 -0.13 11 1 -0.07 0.03 0.00 -0.51 -0.01 -0.25 -0.12 -0.05 0.04 12 1 0.07 0.03 0.00 0.51 -0.01 0.25 -0.12 0.05 0.04 13 6 -0.03 -0.02 0.01 -0.06 -0.03 0.06 -0.02 0.03 0.01 14 1 0.02 -0.03 0.00 -0.04 0.00 0.07 -0.05 0.09 0.05 15 1 -0.02 -0.03 0.02 -0.05 -0.05 0.05 0.01 -0.04 -0.02 16 6 0.03 -0.02 -0.01 0.06 -0.03 -0.06 -0.02 -0.03 0.01 17 1 -0.02 -0.03 0.00 0.04 0.00 -0.07 -0.05 -0.09 0.05 18 1 0.02 -0.03 -0.02 0.05 -0.05 -0.05 0.01 0.04 -0.02 19 8 -0.06 0.17 -0.02 0.01 -0.02 0.00 0.00 -0.18 0.07 20 8 0.06 0.17 0.02 -0.01 -0.02 0.00 0.00 0.18 0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 0.14 22 1 0.00 -0.23 0.00 0.00 0.01 0.00 -0.42 0.00 0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 0.16 28 29 30 A A A Frequencies -- 1024.9507 1051.8556 1072.3428 Red. masses -- 2.8537 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6108 5.3943 82.5821 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 2 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 3 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 4 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 5 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 6 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 7 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 8 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 9 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 10 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 11 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 12 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 13 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 14 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 15 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 16 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 17 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 18 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 19 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 20 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 21 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 22 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.11 23 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1080.2165 1111.3769 1163.9653 Red. masses -- 3.0195 1.7462 1.5058 Frc consts -- 2.0759 1.2708 1.2020 IR Inten -- 1.4125 4.7882 9.4448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 3 6 -0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 4 6 0.01 0.00 -0.01 -0.01 0.10 0.04 0.00 0.00 0.00 5 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 0.03 0.02 6 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 -0.03 0.02 7 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 -0.02 -0.03 0.01 8 1 -0.60 0.07 -0.07 -0.05 -0.08 0.02 -0.07 -0.13 0.07 9 6 0.13 0.00 -0.18 0.02 0.01 -0.01 -0.02 0.03 0.01 10 1 0.60 0.07 0.07 -0.05 0.08 0.02 -0.07 0.13 0.07 11 1 -0.02 0.01 0.02 0.19 0.02 -0.24 0.01 0.00 -0.05 12 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 0.01 0.00 -0.05 13 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 14 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 -0.02 0.04 0.02 15 1 0.01 0.03 -0.05 -0.08 0.24 0.07 0.01 -0.02 -0.01 16 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 17 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 -0.02 -0.04 0.02 18 1 -0.01 0.03 0.05 -0.08 -0.24 0.07 0.01 0.02 -0.01 19 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 0.04 20 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 0.03 0.02 0.04 21 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 -0.18 22 1 0.00 -0.28 0.00 0.03 0.00 -0.02 -0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6614 1191.3273 1198.8573 Red. masses -- 1.1789 1.1627 1.9783 Frc consts -- 0.9797 0.9723 1.6752 IR Inten -- 65.2345 0.0072 235.7259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 2 6 0.00 0.00 -0.02 -0.02 0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 -0.02 0.02 0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 5 1 -0.06 0.37 0.22 0.06 -0.36 -0.21 0.03 -0.21 -0.12 6 1 -0.06 -0.37 0.22 -0.06 -0.36 0.21 0.03 0.21 -0.13 7 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 8 1 -0.03 -0.06 0.07 -0.03 0.00 -0.01 -0.37 -0.35 0.20 9 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.06 0.04 0.06 10 1 -0.03 0.06 0.07 0.03 0.00 0.01 -0.37 0.35 0.20 11 1 0.22 0.02 -0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 12 1 0.22 -0.02 -0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 13 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 14 1 -0.14 0.28 0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 15 1 0.03 -0.01 -0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 16 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 -0.14 -0.28 0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 18 1 0.03 0.01 -0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 19 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 20 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 -0.08 21 6 -0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 0.06 22 1 0.03 0.00 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.05 23 1 -0.12 0.00 0.02 0.00 0.01 0.00 -0.17 0.00 0.04 37 38 39 A A A Frequencies -- 1212.5787 1233.9267 1290.5969 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3208 4.8123 3.6958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.04 0.01 0.03 0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.04 -0.01 0.03 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 5 1 0.00 0.01 0.00 -0.02 0.17 0.09 -0.01 -0.02 -0.01 6 1 0.00 0.01 0.00 -0.02 -0.17 0.09 0.01 -0.02 0.01 7 6 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 8 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 0.03 0.06 -0.04 9 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 10 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 -0.03 0.06 0.04 11 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 0.01 -0.01 12 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 0.01 0.01 13 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 14 1 0.00 0.00 0.00 0.15 -0.22 -0.15 -0.09 0.42 0.14 15 1 0.00 0.00 0.00 -0.25 0.43 0.28 0.16 -0.48 -0.15 16 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 17 1 0.00 0.00 0.00 0.15 0.22 -0.15 0.09 0.42 -0.14 18 1 0.00 0.00 0.00 -0.25 -0.43 0.28 -0.16 -0.48 0.15 19 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 20 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0146 1324.0200 1370.2926 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5261 9.8580 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 5 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 6 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 7 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 8 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 9 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 11 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 12 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 13 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 14 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 15 1 -0.02 0.06 0.03 0.13 -0.27 -0.13 0.13 -0.29 -0.13 16 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 17 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 18 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 19 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1415 1459.6431 1461.2526 Red. masses -- 1.5824 1.3464 2.8436 Frc consts -- 1.8408 1.6901 3.5774 IR Inten -- 2.7883 5.4395 58.7506 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 2 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 3 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 4 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 5 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.08 6 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 7 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 8 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 9 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 10 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 11 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 12 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 13 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 15 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 16 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 17 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 18 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 19 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 20 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 46 47 48 A A A Frequencies -- 1483.5672 1518.1591 1539.0049 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7043 0.8049 9.8822 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.04 0.02 2 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 3 6 -0.06 0.00 0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 4 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 5 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 6 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 7 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 9 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 11 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 12 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 13 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 14 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 15 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 16 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 17 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 18 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 49 50 51 A A A Frequencies -- 1568.9742 1573.4685 1613.1427 Red. masses -- 2.6950 1.2344 3.8024 Frc consts -- 3.9088 1.8005 5.8298 IR Inten -- 18.6339 1.2007 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 0.09 0.00 -0.05 -0.02 -0.07 0.12 0.21 2 6 0.03 -0.08 -0.09 -0.01 0.02 0.02 0.08 -0.09 -0.21 3 6 0.03 0.08 -0.09 -0.01 -0.02 0.02 -0.08 -0.09 0.21 4 6 -0.02 -0.19 0.09 0.00 0.05 -0.02 0.07 0.12 -0.21 5 1 0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 6 1 0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 7 6 0.00 0.13 -0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 8 1 -0.08 -0.05 0.13 0.04 0.02 -0.04 0.02 -0.01 0.02 9 6 0.00 -0.13 -0.01 -0.01 0.05 0.01 0.01 0.00 0.00 10 1 -0.08 0.05 0.13 0.04 -0.02 -0.04 -0.02 -0.01 -0.02 11 1 -0.03 0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 -0.24 12 1 -0.03 -0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 0.24 13 6 0.02 -0.02 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 14 1 -0.31 -0.01 0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 15 1 -0.06 -0.04 0.26 0.01 0.00 -0.06 0.03 0.05 -0.13 16 6 0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.03 17 1 -0.31 0.01 0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 18 1 -0.06 0.04 0.26 0.01 0.00 -0.06 -0.03 0.05 0.13 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 -0.03 0.08 0.00 -0.03 0.00 0.00 0.00 22 1 -0.23 0.00 0.35 -0.38 0.00 0.57 0.00 0.00 0.00 23 1 -0.38 0.00 -0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7250 3016.4989 3032.3259 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.6982 36.2201 76.5013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.03 -0.03 0.02 14 1 0.00 0.00 -0.01 -0.09 0.13 -0.36 -0.10 0.16 -0.42 15 1 0.01 0.00 0.00 0.53 0.18 0.15 0.49 0.16 0.14 16 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.03 0.03 0.02 17 1 0.00 0.00 -0.01 0.09 0.13 0.36 -0.10 -0.15 -0.41 18 1 0.01 0.00 0.00 -0.53 0.18 -0.15 0.49 -0.16 0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4141 3058.2810 3111.4692 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7209 54.7738 40.9676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 9 6 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 0.01 -0.01 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 14 1 0.11 -0.20 0.53 0.10 -0.19 0.49 0.00 0.00 0.00 15 1 0.36 0.13 0.09 0.42 0.15 0.10 0.00 0.00 0.00 16 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 17 1 -0.11 -0.21 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 18 1 -0.35 0.13 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3527 3163.3302 3182.8051 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0070 2.4061 29.6844 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 4 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 5 1 -0.13 -0.16 0.24 0.08 0.11 -0.16 -0.26 -0.31 0.49 6 1 0.13 -0.16 -0.24 0.08 -0.10 -0.16 0.26 -0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.09 0.62 -0.03 -0.09 0.66 -0.03 0.04 -0.31 0.02 12 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 -0.04 -0.31 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6378 3240.2197 3259.6018 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7379 6.9027 IR Inten -- 25.2847 0.3588 8.2295 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 8 1 0.00 0.00 0.00 0.21 -0.43 -0.51 -0.20 0.44 0.51 9 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 10 1 0.00 0.00 0.00 -0.21 -0.43 0.52 -0.20 -0.44 0.51 11 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 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 -- 923.883161806.396351945.90757 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 -0.00001 Z 0.02684 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95343 0.99908 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.3 (Joules/Mol) 121.38774 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.87 189.69 233.97 241.20 (Kelvin) 334.60 380.65 562.77 759.00 790.30 838.19 859.50 1008.57 1071.34 1123.97 1176.32 1177.47 1205.12 1222.08 1247.18 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.86 1554.19 1599.02 1674.68 1708.78 1714.05 1724.89 1744.63 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.10 2102.41 2134.52 2184.29 2214.28 2257.40 2263.87 2320.95 4268.45 4340.06 4362.84 4364.40 4400.18 4476.70 4547.04 4551.32 4579.34 4602.12 4661.95 4689.83 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133062D-72 -72.875944 -167.803063 Total V=0 0.126409D+17 16.101778 37.075714 Vib (Bot) 0.279804D-86 -86.553146 -199.295985 Vib (Bot) 1 0.313255D+01 0.495899 1.141849 Vib (Bot) 2 0.184276D+01 0.265469 0.611266 Vib (Bot) 3 0.154554D+01 0.189080 0.435372 Vib (Bot) 4 0.124216D+01 0.094178 0.216853 Vib (Bot) 5 0.120301D+01 0.080269 0.184827 Vib (Bot) 6 0.845966D+00 -0.072647 -0.167276 Vib (Bot) 7 0.732494D+00 -0.135196 -0.311300 Vib (Bot) 8 0.458608D+00 -0.338558 -0.779559 Vib (Bot) 9 0.303864D+00 -0.517321 -1.191176 Vib (Bot) 10 0.285898D+00 -0.543789 -1.252121 Vib (Bot) 11 0.260893D+00 -0.583537 -1.343644 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383773 Vib (V=0) 0.265813D+03 2.424576 5.582793 Vib (V=0) 1 0.367221D+01 0.564927 1.300793 Vib (V=0) 2 0.240939D+01 0.381907 0.879374 Vib (V=0) 3 0.212440D+01 0.327237 0.753491 Vib (V=0) 4 0.183902D+01 0.264586 0.609231 Vib (V=0) 5 0.180278D+01 0.255942 0.589329 Vib (V=0) 6 0.148268D+01 0.171047 0.393851 Vib (V=0) 7 0.138688D+01 0.142037 0.327053 Vib (V=0) 8 0.117847D+01 0.071319 0.164217 Vib (V=0) 9 0.108509D+01 0.035467 0.081665 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062010 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645093D+06 5.809623 13.377150 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001377 -0.000000631 -0.000001293 2 6 -0.000000263 0.000000414 -0.000001176 3 6 0.000000688 0.000000628 0.000000097 4 6 0.000001978 0.000000945 0.000000395 5 1 0.000001365 -0.000000055 -0.000000091 6 1 0.000001579 0.000000125 0.000000044 7 6 -0.000002297 0.000001016 0.000001663 8 1 -0.000000036 0.000000173 0.000000750 9 6 0.000006586 -0.000000589 -0.000001648 10 1 -0.000001582 0.000000165 0.000001414 11 1 0.000000071 -0.000000046 -0.000000634 12 1 0.000000134 -0.000000033 -0.000000917 13 6 -0.000000376 0.000000356 -0.000001083 14 1 -0.000000686 0.000000325 -0.000000871 15 1 -0.000000127 0.000000058 -0.000001426 16 6 -0.000001920 -0.000001023 -0.000001613 17 1 -0.000000974 0.000000341 0.000000045 18 1 -0.000000123 -0.000000295 -0.000001886 19 8 0.000001656 -0.000002159 0.000002251 20 8 -0.000005264 -0.000003396 -0.000000774 21 6 -0.000001750 0.000003435 0.000003624 22 1 -0.000000451 0.000001194 0.000001765 23 1 0.000000414 -0.000000951 0.000001364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006586 RMS 0.000001627 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003045 RMS 0.000000635 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 --- -0.02623 0.00050 0.00208 0.00258 0.00347 Eigenvalues --- 0.00688 0.00916 0.01113 0.01193 0.01261 Eigenvalues --- 0.01413 0.01592 0.01789 0.01956 0.02450 Eigenvalues --- 0.02869 0.02994 0.03250 0.03352 0.03631 Eigenvalues --- 0.03883 0.04947 0.05098 0.05332 0.06033 Eigenvalues --- 0.06328 0.06944 0.07246 0.08244 0.08473 Eigenvalues --- 0.08918 0.09835 0.10577 0.11422 0.11625 Eigenvalues --- 0.11699 0.12693 0.13523 0.15735 0.18275 Eigenvalues --- 0.22016 0.24038 0.26370 0.26713 0.27979 Eigenvalues --- 0.28429 0.30636 0.31314 0.31515 0.32145 Eigenvalues --- 0.32674 0.33082 0.33266 0.34002 0.34907 Eigenvalues --- 0.35375 0.35394 0.35788 0.35972 0.40568 Eigenvalues --- 0.42021 0.43088 0.44166 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D78 D67 1 -0.51163 -0.48472 0.21327 -0.19653 -0.19605 R5 D72 R10 D63 D65 1 -0.19398 0.17504 -0.17480 0.17145 -0.14942 Angle between quadratic step and forces= 79.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008672 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34839 0.00000 0.00000 -0.00007 -0.00007 4.34832 R5 4.75878 0.00000 0.00000 -0.00017 -0.00017 4.75860 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R9 4.34824 0.00000 0.00000 0.00008 0.00008 4.34832 R10 4.75853 0.00000 0.00000 0.00008 0.00008 4.75860 R11 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R14 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R15 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R16 2.63213 0.00000 0.00000 0.00000 0.00000 2.63212 R17 4.42233 0.00000 0.00000 -0.00034 -0.00034 4.42199 R18 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R19 2.63211 0.00000 0.00000 0.00001 0.00001 2.63212 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R23 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.68438 0.00000 0.00000 0.00001 0.00001 2.68440 R26 2.68441 0.00000 0.00000 -0.00001 -0.00001 2.68440 R27 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R28 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69847 0.00000 0.00000 0.00002 0.00002 1.69849 A5 2.13958 0.00000 0.00000 0.00003 0.00003 2.13961 A6 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A7 2.10605 0.00000 0.00000 0.00002 0.00002 2.10607 A8 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A9 1.64396 0.00000 0.00000 -0.00003 -0.00003 1.64394 A10 1.46480 0.00000 0.00000 -0.00004 -0.00004 1.46475 A11 1.44987 0.00000 0.00000 -0.00001 -0.00001 1.44986 A12 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A13 1.69848 0.00000 0.00000 0.00002 0.00002 1.69849 A14 2.13960 0.00000 0.00000 0.00001 0.00001 2.13961 A15 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A16 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A17 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A18 1.64394 0.00000 0.00000 -0.00001 -0.00001 1.64394 A19 1.46472 0.00000 0.00000 0.00003 0.00003 1.46475 A20 1.44989 0.00000 0.00000 -0.00003 -0.00003 1.44986 A21 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A22 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A23 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A24 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A25 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A26 1.78478 0.00000 0.00000 0.00005 0.00005 1.78483 A27 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A28 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A29 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A30 0.91677 0.00000 0.00000 0.00005 0.00005 0.91682 A31 1.81541 0.00000 0.00000 -0.00001 -0.00001 1.81541 A32 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A33 1.78482 0.00000 0.00000 0.00001 0.00001 1.78483 A34 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A35 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A36 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A37 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A38 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A39 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A40 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A41 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A42 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A43 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A44 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92274 A45 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A46 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A47 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A48 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A49 1.77303 0.00000 0.00000 0.00008 0.00008 1.77312 A50 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A51 1.84720 0.00000 0.00000 0.00001 0.00001 1.84721 A52 1.87261 0.00000 0.00000 0.00000 0.00000 1.87260 A53 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A54 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A55 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A56 1.91219 0.00000 0.00000 0.00002 0.00002 1.91220 A57 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -1.15236 0.00000 0.00000 0.00001 0.00001 -1.15234 D2 -1.20409 0.00000 0.00000 -0.00003 -0.00003 -1.20411 D3 -2.98725 0.00000 0.00000 0.00001 0.00001 -2.98724 D4 0.58096 0.00000 0.00000 0.00000 0.00000 0.58096 D5 1.73970 0.00000 0.00000 0.00000 0.00000 1.73970 D6 1.68797 0.00000 0.00000 -0.00004 -0.00004 1.68793 D7 -0.09519 0.00000 0.00000 -0.00001 -0.00001 -0.09520 D8 -2.81016 0.00000 0.00000 -0.00002 -0.00002 -2.81018 D9 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D10 2.89302 0.00000 0.00000 -0.00004 -0.00004 2.89298 D11 -2.89294 0.00000 0.00000 -0.00004 -0.00004 -2.89298 D12 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D13 0.99641 0.00000 0.00000 0.00010 0.00010 0.99651 D14 -1.00152 0.00000 0.00000 0.00007 0.00007 -1.00145 D15 3.11056 0.00000 0.00000 0.00010 0.00010 3.11066 D16 1.11262 0.00000 0.00000 0.00007 0.00007 1.11270 D17 -1.12714 0.00000 0.00000 0.00008 0.00008 -1.12706 D18 -3.12507 0.00000 0.00000 0.00006 0.00006 -3.12502 D19 2.43219 0.00000 0.00000 -0.00005 -0.00005 2.43214 D20 -1.74427 0.00000 0.00000 -0.00007 -0.00007 -1.74434 D21 0.30026 0.00000 0.00000 -0.00007 -0.00007 0.30019 D22 -0.55061 0.00000 0.00000 0.00014 0.00014 -0.55048 D23 -2.72556 0.00000 0.00000 0.00014 0.00014 -2.72542 D24 1.55794 0.00000 0.00000 0.00015 0.00015 1.55809 D25 1.21328 0.00000 0.00000 0.00014 0.00014 1.21342 D26 -0.96167 0.00000 0.00000 0.00015 0.00015 -0.96153 D27 -2.96135 0.00000 0.00000 0.00015 0.00015 -2.96120 D28 1.61304 0.00000 0.00000 0.00017 0.00017 1.61321 D29 -0.56191 0.00000 0.00000 0.00017 0.00017 -0.56174 D30 -2.56159 0.00000 0.00000 0.00018 0.00018 -2.56141 D31 3.00522 0.00000 0.00000 0.00012 0.00012 3.00534 D32 0.83027 0.00000 0.00000 0.00012 0.00012 0.83039 D33 -1.16941 0.00000 0.00000 0.00013 0.00013 -1.16928 D34 1.15235 0.00000 0.00000 -0.00001 -0.00001 1.15234 D35 -1.73967 0.00000 0.00000 -0.00003 -0.00003 -1.73970 D36 1.20417 0.00000 0.00000 -0.00006 -0.00006 1.20411 D37 -1.68785 0.00000 0.00000 -0.00008 -0.00008 -1.68793 D38 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D39 0.09522 0.00000 0.00000 -0.00002 -0.00002 0.09520 D40 -0.58095 0.00000 0.00000 -0.00001 -0.00001 -0.58096 D41 2.81021 0.00000 0.00000 -0.00003 -0.00003 2.81018 D42 -0.99662 0.00000 0.00000 0.00011 0.00011 -0.99651 D43 1.00134 0.00000 0.00000 0.00011 0.00011 1.00145 D44 -3.11076 0.00000 0.00000 0.00010 0.00010 -3.11066 D45 -1.11280 0.00000 0.00000 0.00010 0.00010 -1.11270 D46 1.12696 0.00000 0.00000 0.00009 0.00009 1.12706 D47 3.12492 0.00000 0.00000 0.00009 0.00009 3.12502 D48 2.72528 0.00000 0.00000 0.00015 0.00015 2.72543 D49 -1.55824 0.00000 0.00000 0.00015 0.00015 -1.55809 D50 0.55034 0.00000 0.00000 0.00014 0.00014 0.55048 D51 0.96139 0.00000 0.00000 0.00014 0.00014 0.96153 D52 2.96106 0.00000 0.00000 0.00014 0.00014 2.96120 D53 -1.21355 0.00000 0.00000 0.00013 0.00013 -1.21342 D54 0.56158 0.00000 0.00000 0.00016 0.00016 0.56174 D55 2.56125 0.00000 0.00000 0.00016 0.00016 2.56141 D56 -1.61336 0.00000 0.00000 0.00015 0.00015 -1.61321 D57 -0.83053 0.00000 0.00000 0.00014 0.00014 -0.83039 D58 1.16914 0.00000 0.00000 0.00014 0.00014 1.16928 D59 -3.00547 0.00000 0.00000 0.00013 0.00013 -3.00534 D60 1.28057 0.00000 0.00000 -0.00016 -0.00016 1.28041 D61 -2.44518 0.00000 0.00000 -0.00015 -0.00015 -2.44533 D62 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D63 1.77296 0.00000 0.00000 -0.00011 -0.00011 1.77285 D64 -1.91781 0.00000 0.00000 -0.00013 -0.00013 -1.91794 D65 -1.77281 0.00000 0.00000 -0.00004 -0.00004 -1.77285 D66 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D67 2.59245 0.00000 0.00000 -0.00005 -0.00005 2.59239 D68 1.91800 0.00000 0.00000 -0.00006 -0.00006 1.91794 D69 -2.59235 0.00000 0.00000 -0.00005 -0.00005 -2.59239 D70 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D71 2.16057 0.00000 0.00000 0.00008 0.00008 2.16065 D72 -2.47178 0.00000 0.00000 0.00004 0.00004 -2.47174 D73 0.18711 0.00000 0.00000 0.00005 0.00005 0.18717 D74 -0.42610 0.00000 0.00000 0.00010 0.00010 -0.42600 D75 0.34125 0.00000 0.00000 0.00024 0.00024 0.34149 D76 -2.16071 0.00000 0.00000 0.00005 0.00005 -2.16065 D77 -0.18722 0.00000 0.00000 0.00005 0.00005 -0.18717 D78 2.47169 0.00000 0.00000 0.00005 0.00005 2.47174 D79 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D80 2.16751 0.00000 0.00000 -0.00020 -0.00020 2.16732 D81 -2.09712 0.00000 0.00000 -0.00020 -0.00020 -2.09732 D82 -2.16712 0.00000 0.00000 -0.00020 -0.00020 -2.16732 D83 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D84 2.01876 0.00000 0.00000 -0.00021 -0.00021 2.01855 D85 2.09752 0.00000 0.00000 -0.00020 -0.00020 2.09732 D86 -2.01834 0.00000 0.00000 -0.00021 -0.00021 -2.01855 D87 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D88 0.61995 0.00000 0.00000 -0.00016 -0.00016 0.61980 D89 -1.57356 0.00000 0.00000 -0.00015 -0.00015 -1.57371 D90 2.64971 0.00000 0.00000 -0.00015 -0.00015 2.64956 D91 -0.30142 0.00000 0.00000 -0.00002 -0.00002 -0.30144 D92 1.78328 0.00000 0.00000 -0.00003 -0.00003 1.78325 D93 -2.37600 0.00000 0.00000 -0.00003 -0.00003 -2.37604 D94 0.30146 0.00000 0.00000 -0.00002 -0.00002 0.30144 D95 -1.78323 0.00000 0.00000 -0.00002 -0.00002 -1.78325 D96 2.37606 0.00000 0.00000 -0.00002 -0.00002 2.37604 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-9.326499D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3011 -DE/DX = 0.0 ! ! R5 R(2,8) 2.5182 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R9 R(3,9) 2.301 -DE/DX = 0.0 ! ! R10 R(3,10) 2.5181 -DE/DX = 0.0 ! ! R11 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R12 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R13 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R16 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(8,17) 2.3402 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R19 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R20 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R21 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R22 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R23 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R24 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R27 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.541 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1312 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7622 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3154 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.5888 -DE/DX = 0.0 ! ! A6 A(1,2,12) 119.0005 -DE/DX = 0.0 ! ! A7 A(1,2,16) 120.668 -DE/DX = 0.0 ! ! A8 A(7,2,12) 99.4808 -DE/DX = 0.0 ! ! A9 A(7,2,16) 94.1921 -DE/DX = 0.0 ! ! A10 A(8,2,12) 83.9266 -DE/DX = 0.0 ! ! A11 A(8,2,16) 83.0712 -DE/DX = 0.0 ! ! A12 A(12,2,16) 115.9491 -DE/DX = 0.0 ! ! A13 A(4,3,9) 97.3155 -DE/DX = 0.0 ! ! A14 A(4,3,10) 122.5898 -DE/DX = 0.0 ! ! A15 A(4,3,11) 119.0 -DE/DX = 0.0 ! ! A16 A(4,3,13) 120.6701 -DE/DX = 0.0 ! ! A17 A(9,3,11) 99.4806 -DE/DX = 0.0 ! ! A18 A(9,3,13) 94.1909 -DE/DX = 0.0 ! ! A19 A(10,3,11) 83.9224 -DE/DX = 0.0 ! ! A20 A(10,3,13) 83.0726 -DE/DX = 0.0 ! ! A21 A(11,3,13) 115.9481 -DE/DX = 0.0 ! ! A22 A(1,4,3) 118.5413 -DE/DX = 0.0 ! ! A23 A(1,4,6) 119.7621 -DE/DX = 0.0 ! ! A24 A(3,4,6) 120.1306 -DE/DX = 0.0 ! ! A25 A(2,7,9) 107.05 -DE/DX = 0.0 ! ! A26 A(2,7,19) 102.2606 -DE/DX = 0.0 ! ! A27 A(8,7,9) 127.2476 -DE/DX = 0.0 ! ! A28 A(8,7,19) 116.4613 -DE/DX = 0.0 ! ! A29 A(9,7,19) 108.951 -DE/DX = 0.0 ! ! A30 A(2,8,17) 52.527 -DE/DX = 0.0 ! ! A31 A(7,8,17) 104.0156 -DE/DX = 0.0 ! ! A32 A(3,9,7) 107.0507 -DE/DX = 0.0 ! ! A33 A(3,9,20) 102.2627 -DE/DX = 0.0 ! ! A34 A(7,9,10) 127.2465 -DE/DX = 0.0 ! ! A35 A(7,9,20) 108.9514 -DE/DX = 0.0 ! ! A36 A(10,9,20) 116.4627 -DE/DX = 0.0 ! ! A37 A(3,13,14) 110.1643 -DE/DX = 0.0 ! ! A38 A(3,13,15) 108.0588 -DE/DX = 0.0 ! ! A39 A(3,13,16) 112.8253 -DE/DX = 0.0 ! ! A40 A(14,13,15) 105.3236 -DE/DX = 0.0 ! ! A41 A(14,13,16) 110.9628 -DE/DX = 0.0 ! ! A42 A(15,13,16) 109.1842 -DE/DX = 0.0 ! ! A43 A(2,16,13) 112.8254 -DE/DX = 0.0 ! ! A44 A(2,16,17) 110.1652 -DE/DX = 0.0 ! ! A45 A(2,16,18) 108.0576 -DE/DX = 0.0 ! ! A46 A(13,16,17) 110.9627 -DE/DX = 0.0 ! ! A47 A(13,16,18) 109.184 -DE/DX = 0.0 ! ! A48 A(17,16,18) 105.3241 -DE/DX = 0.0 ! ! A49 A(8,17,16) 101.5874 -DE/DX = 0.0 ! ! A50 A(7,19,21) 105.8376 -DE/DX = 0.0 ! ! A51 A(9,20,21) 105.837 -DE/DX = 0.0 ! ! A52 A(19,21,20) 107.2926 -DE/DX = 0.0 ! ! A53 A(19,21,22) 109.89 -DE/DX = 0.0 ! ! A54 A(19,21,23) 109.5617 -DE/DX = 0.0 ! ! A55 A(20,21,22) 109.8909 -DE/DX = 0.0 ! ! A56 A(20,21,23) 109.5602 -DE/DX = 0.0 ! ! A57 A(22,21,23) 110.5835 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0253 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -68.9891 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -171.157 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 33.2868 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 99.6775 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 96.7137 -DE/DX = 0.0 ! ! D7 D(5,1,2,12) -5.4541 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -161.0104 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0034 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 165.7581 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -165.7535 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) 0.0011 -DE/DX = 0.0 ! ! D13 D(1,2,7,9) 57.0903 -DE/DX = 0.0 ! ! D14 D(1,2,7,19) -57.3828 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2217 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7487 -DE/DX = 0.0 ! ! D17 D(16,2,7,9) -64.5806 -DE/DX = 0.0 ! ! D18 D(16,2,7,19) -179.0536 -DE/DX = 0.0 ! ! D19 D(1,2,8,17) 139.3541 -DE/DX = 0.0 ! ! D20 D(12,2,8,17) -99.9392 -DE/DX = 0.0 ! ! D21 D(16,2,8,17) 17.2036 -DE/DX = 0.0 ! ! D22 D(1,2,16,13) -31.5478 -DE/DX = 0.0 ! ! D23 D(1,2,16,17) -156.1633 -DE/DX = 0.0 ! ! D24 D(1,2,16,18) 89.2636 -DE/DX = 0.0 ! ! D25 D(7,2,16,13) 69.5158 -DE/DX = 0.0 ! ! D26 D(7,2,16,17) -55.0997 -DE/DX = 0.0 ! ! D27 D(7,2,16,18) -169.6728 -DE/DX = 0.0 ! ! D28 D(8,2,16,13) 92.4203 -DE/DX = 0.0 ! ! D29 D(8,2,16,17) -32.1953 -DE/DX = 0.0 ! ! D30 D(8,2,16,18) -146.7683 -DE/DX = 0.0 ! ! D31 D(12,2,16,13) 172.1864 -DE/DX = 0.0 ! ! D32 D(12,2,16,17) 47.5708 -DE/DX = 0.0 ! ! D33 D(12,2,16,18) -67.0022 -DE/DX = 0.0 ! ! D34 D(9,3,4,1) 66.025 -DE/DX = 0.0 ! ! D35 D(9,3,4,6) -99.6757 -DE/DX = 0.0 ! ! D36 D(10,3,4,1) 68.9939 -DE/DX = 0.0 ! ! D37 D(10,3,4,6) -96.7068 -DE/DX = 0.0 ! ! D38 D(11,3,4,1) 171.1563 -DE/DX = 0.0 ! ! D39 D(11,3,4,6) 5.4556 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -33.2862 -DE/DX = 0.0 ! ! D41 D(13,3,4,6) 161.0131 -DE/DX = 0.0 ! ! D42 D(4,3,9,7) -57.1023 -DE/DX = 0.0 ! ! D43 D(4,3,9,20) 57.3723 -DE/DX = 0.0 ! ! D44 D(11,3,9,7) -178.2333 -DE/DX = 0.0 ! ! D45 D(11,3,9,20) -63.7586 -DE/DX = 0.0 ! ! D46 D(13,3,9,7) 64.5703 -DE/DX = 0.0 ! ! D47 D(13,3,9,20) 179.045 -DE/DX = 0.0 ! ! D48 D(4,3,13,14) 156.147 -DE/DX = 0.0 ! ! D49 D(4,3,13,15) -89.2803 -DE/DX = 0.0 ! ! D50 D(4,3,13,16) 31.532 -DE/DX = 0.0 ! ! D51 D(9,3,13,14) 55.0837 -DE/DX = 0.0 ! ! D52 D(9,3,13,15) 169.6563 -DE/DX = 0.0 ! ! D53 D(9,3,13,16) -69.5313 -DE/DX = 0.0 ! ! D54 D(10,3,13,14) 32.1764 -DE/DX = 0.0 ! ! D55 D(10,3,13,15) 146.749 -DE/DX = 0.0 ! ! D56 D(10,3,13,16) -92.4386 -DE/DX = 0.0 ! ! D57 D(11,3,13,14) -47.5859 -DE/DX = 0.0 ! ! D58 D(11,3,13,15) 66.9868 -DE/DX = 0.0 ! ! D59 D(11,3,13,16) -172.2008 -DE/DX = 0.0 ! ! D60 D(9,7,8,17) 73.3714 -DE/DX = 0.0 ! ! D61 D(19,7,8,17) -140.0985 -DE/DX = 0.0 ! ! D62 D(2,7,9,3) 0.0068 -DE/DX = 0.0 ! ! D63 D(2,7,9,10) 101.583 -DE/DX = 0.0 ! ! D64 D(2,7,9,20) -109.8826 -DE/DX = 0.0 ! ! D65 D(8,7,9,3) -101.5744 -DE/DX = 0.0 ! ! D66 D(8,7,9,10) 0.0019 -DE/DX = 0.0 ! ! D67 D(8,7,9,20) 148.5362 -DE/DX = 0.0 ! ! D68 D(19,7,9,3) 109.8933 -DE/DX = 0.0 ! ! D69 D(19,7,9,10) -148.5305 -DE/DX = 0.0 ! ! D70 D(19,7,9,20) 0.0039 -DE/DX = 0.0 ! ! D71 D(2,7,19,21) 123.7914 -DE/DX = 0.0 ! ! D72 D(8,7,19,21) -141.6228 -DE/DX = 0.0 ! ! D73 D(9,7,19,21) 10.7208 -DE/DX = 0.0 ! ! D74 D(2,8,17,16) -24.4137 -DE/DX = 0.0 ! ! D75 D(7,8,17,16) 19.5524 -DE/DX = 0.0 ! ! D76 D(3,9,20,21) -123.7994 -DE/DX = 0.0 ! ! D77 D(7,9,20,21) -10.7268 -DE/DX = 0.0 ! ! D78 D(10,9,20,21) 141.6177 -DE/DX = 0.0 ! ! D79 D(3,13,16,2) 0.0108 -DE/DX = 0.0 ! ! D80 D(3,13,16,17) 124.1893 -DE/DX = 0.0 ! ! D81 D(3,13,16,18) -120.156 -DE/DX = 0.0 ! ! D82 D(14,13,16,2) -124.1667 -DE/DX = 0.0 ! ! D83 D(14,13,16,17) 0.0118 -DE/DX = 0.0 ! ! D84 D(14,13,16,18) 115.6666 -DE/DX = 0.0 ! ! D85 D(15,13,16,2) 120.1791 -DE/DX = 0.0 ! ! D86 D(15,13,16,17) -115.6424 -DE/DX = 0.0 ! ! D87 D(15,13,16,18) 0.0123 -DE/DX = 0.0 ! ! D88 D(2,16,17,8) 35.5206 -DE/DX = 0.0 ! ! D89 D(13,16,17,8) -90.1583 -DE/DX = 0.0 ! ! D90 D(18,16,17,8) 151.8172 -DE/DX = 0.0 ! ! D91 D(7,19,21,20) -17.27 -DE/DX = 0.0 ! ! D92 D(7,19,21,22) 102.1743 -DE/DX = 0.0 ! ! D93 D(7,19,21,23) -136.1349 -DE/DX = 0.0 ! ! D94 D(9,20,21,19) 17.2722 -DE/DX = 0.0 ! ! D95 D(9,20,21,22) -102.1715 -DE/DX = 0.0 ! ! 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PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 43 minutes 50.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 14:34:26 2018.