Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8420. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Exo\MOsExoTS.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.51703 1.62539 0. O -2.65539 2.02133 0.75309 C -3.2544 0.84291 1.33674 C -1.52174 0.14074 -0.04077 H -1.47248 2.22606 -0.90252 H -3.02427 0.81309 2.41012 H -4.32137 0.84563 1.07575 H -1.43622 -0.4307 -0.9544 O -2.64714 -0.30111 0.69046 C 0.02569 2.2015 0.98643 H -0.05396 3.2878 0.93555 C 0.08914 -0.47614 0.97141 H 0.00902 -1.55599 0.87544 C 1.10363 1.56459 0.21451 H 1.79377 2.18713 -0.34097 C 1.13114 0.21346 0.20613 H 1.84441 -0.37158 -0.36222 C -0.15675 0.07422 2.35977 H -1.11452 -0.32504 2.74825 H 0.62978 -0.29935 3.04464 C -0.17353 1.61825 2.37399 H -1.12856 1.98944 2.79436 H 0.62356 1.99629 3.04348 Add virtual bond connecting atoms C10 and C1 Dist= 3.63D+00. Add virtual bond connecting atoms C12 and C4 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4212 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4852 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0851 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.9196 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.445 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0982 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0984 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4475 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.081 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.413 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.0 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.4709 calculate D2E/DX2 analytically ! ! R14 R(10,21) 1.5183 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0871 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.4653 calculate D2E/DX2 analytically ! ! R17 R(12,18) 1.5136 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.3514 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0835 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.108 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1078 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5442 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1075 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1075 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 106.8875 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.6275 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 106.7271 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 122.0514 calculate D2E/DX2 analytically ! ! A5 A(4,1,10) 108.4611 calculate D2E/DX2 analytically ! ! A6 A(5,1,10) 103.1961 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.5943 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 109.2724 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 107.7384 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 106.8751 calculate D2E/DX2 analytically ! ! A11 A(6,3,7) 115.84 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 109.0879 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 107.6608 calculate D2E/DX2 analytically ! ! A14 A(1,4,8) 123.4602 calculate D2E/DX2 analytically ! ! A15 A(1,4,9) 107.513 calculate D2E/DX2 analytically ! ! A16 A(1,4,12) 106.9703 calculate D2E/DX2 analytically ! ! A17 A(8,4,9) 109.5783 calculate D2E/DX2 analytically ! ! A18 A(8,4,12) 101.593 calculate D2E/DX2 analytically ! ! A19 A(9,4,12) 106.4489 calculate D2E/DX2 analytically ! ! A20 A(3,9,4) 108.5451 calculate D2E/DX2 analytically ! ! A21 A(1,10,11) 102.4925 calculate D2E/DX2 analytically ! ! A22 A(1,10,14) 100.9141 calculate D2E/DX2 analytically ! ! A23 A(1,10,21) 104.4114 calculate D2E/DX2 analytically ! ! A24 A(11,10,14) 117.4149 calculate D2E/DX2 analytically ! ! A25 A(11,10,21) 114.567 calculate D2E/DX2 analytically ! ! A26 A(14,10,21) 114.1693 calculate D2E/DX2 analytically ! ! A27 A(4,12,13) 101.6744 calculate D2E/DX2 analytically ! ! A28 A(4,12,16) 99.3981 calculate D2E/DX2 analytically ! ! A29 A(4,12,18) 102.7801 calculate D2E/DX2 analytically ! ! A30 A(13,12,16) 118.2832 calculate D2E/DX2 analytically ! ! A31 A(13,12,18) 115.4805 calculate D2E/DX2 analytically ! ! A32 A(16,12,18) 115.0544 calculate D2E/DX2 analytically ! ! A33 A(10,14,15) 119.1688 calculate D2E/DX2 analytically ! ! A34 A(10,14,16) 116.8134 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 123.963 calculate D2E/DX2 analytically ! ! A36 A(12,16,14) 116.9248 calculate D2E/DX2 analytically ! ! A37 A(12,16,17) 119.2067 calculate D2E/DX2 analytically ! ! A38 A(14,16,17) 123.8122 calculate D2E/DX2 analytically ! ! A39 A(12,18,19) 109.3308 calculate D2E/DX2 analytically ! ! A40 A(12,18,20) 109.2151 calculate D2E/DX2 analytically ! ! A41 A(12,18,21) 111.9496 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.9891 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.3461 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 109.828 calculate D2E/DX2 analytically ! ! A45 A(10,21,18) 111.9792 calculate D2E/DX2 analytically ! ! A46 A(10,21,22) 109.3468 calculate D2E/DX2 analytically ! ! A47 A(10,21,23) 109.0812 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.364 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 109.8201 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 106.0682 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 8.0274 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 141.4665 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -107.8718 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,8) 128.6269 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,9) -0.4032 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,12) -114.403 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) 2.9001 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) -126.13 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,12) 119.8702 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,8) -116.6362 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,9) 114.3337 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,12) 0.3339 calculate D2E/DX2 analytically ! ! D13 D(2,1,10,11) -66.4493 calculate D2E/DX2 analytically ! ! D14 D(2,1,10,14) 172.0167 calculate D2E/DX2 analytically ! ! D15 D(2,1,10,21) 53.3265 calculate D2E/DX2 analytically ! ! D16 D(4,1,10,11) 178.7089 calculate D2E/DX2 analytically ! ! D17 D(4,1,10,14) 57.1749 calculate D2E/DX2 analytically ! ! D18 D(4,1,10,21) -61.5153 calculate D2E/DX2 analytically ! ! D19 D(5,1,10,11) 47.9467 calculate D2E/DX2 analytically ! ! D20 D(5,1,10,14) -73.5874 calculate D2E/DX2 analytically ! ! D21 D(5,1,10,21) 167.7224 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,6) 105.3788 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,7) -127.9922 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,9) -12.5315 calculate D2E/DX2 analytically ! ! D25 D(2,3,9,4) 12.2672 calculate D2E/DX2 analytically ! ! D26 D(6,3,9,4) -105.7639 calculate D2E/DX2 analytically ! ! D27 D(7,3,9,4) 127.7799 calculate D2E/DX2 analytically ! ! D28 D(1,4,9,3) -7.3605 calculate D2E/DX2 analytically ! ! D29 D(8,4,9,3) -143.901 calculate D2E/DX2 analytically ! ! D30 D(12,4,9,3) 106.9881 calculate D2E/DX2 analytically ! ! D31 D(1,4,12,13) -179.2118 calculate D2E/DX2 analytically ! ! D32 D(1,4,12,16) -57.5691 calculate D2E/DX2 analytically ! ! D33 D(1,4,12,18) 60.9654 calculate D2E/DX2 analytically ! ! D34 D(8,4,12,13) -48.5898 calculate D2E/DX2 analytically ! ! D35 D(8,4,12,16) 73.0529 calculate D2E/DX2 analytically ! ! D36 D(8,4,12,18) -168.4126 calculate D2E/DX2 analytically ! ! D37 D(9,4,12,13) 66.0706 calculate D2E/DX2 analytically ! ! D38 D(9,4,12,16) -172.2867 calculate D2E/DX2 analytically ! ! D39 D(9,4,12,18) -53.7522 calculate D2E/DX2 analytically ! ! D40 D(1,10,14,15) 112.5561 calculate D2E/DX2 analytically ! ! D41 D(1,10,14,16) -64.8605 calculate D2E/DX2 analytically ! ! D42 D(11,10,14,15) 2.18 calculate D2E/DX2 analytically ! ! D43 D(11,10,14,16) -175.2366 calculate D2E/DX2 analytically ! ! D44 D(21,10,14,15) -136.0759 calculate D2E/DX2 analytically ! ! D45 D(21,10,14,16) 46.5075 calculate D2E/DX2 analytically ! ! D46 D(1,10,21,18) 64.3175 calculate D2E/DX2 analytically ! ! D47 D(1,10,21,22) -58.327 calculate D2E/DX2 analytically ! ! D48 D(1,10,21,23) -173.9124 calculate D2E/DX2 analytically ! ! D49 D(11,10,21,18) 175.6045 calculate D2E/DX2 analytically ! ! D50 D(11,10,21,22) 52.96 calculate D2E/DX2 analytically ! ! D51 D(11,10,21,23) -62.6254 calculate D2E/DX2 analytically ! ! D52 D(14,10,21,18) -44.9265 calculate D2E/DX2 analytically ! ! D53 D(14,10,21,22) -167.5711 calculate D2E/DX2 analytically ! ! D54 D(14,10,21,23) 76.8436 calculate D2E/DX2 analytically ! ! D55 D(4,12,16,14) 63.2758 calculate D2E/DX2 analytically ! ! D56 D(4,12,16,17) -114.0983 calculate D2E/DX2 analytically ! ! D57 D(13,12,16,14) 172.0576 calculate D2E/DX2 analytically ! ! D58 D(13,12,16,17) -5.3166 calculate D2E/DX2 analytically ! ! D59 D(18,12,16,14) -45.6825 calculate D2E/DX2 analytically ! ! D60 D(18,12,16,17) 136.9433 calculate D2E/DX2 analytically ! ! D61 D(4,12,18,19) 58.4964 calculate D2E/DX2 analytically ! ! D62 D(4,12,18,20) 174.0528 calculate D2E/DX2 analytically ! ! D63 D(4,12,18,21) -64.0941 calculate D2E/DX2 analytically ! ! D64 D(13,12,18,19) -51.2552 calculate D2E/DX2 analytically ! ! D65 D(13,12,18,20) 64.3012 calculate D2E/DX2 analytically ! ! D66 D(13,12,18,21) -173.8458 calculate D2E/DX2 analytically ! ! D67 D(16,12,18,19) 165.4063 calculate D2E/DX2 analytically ! ! D68 D(16,12,18,20) -79.0373 calculate D2E/DX2 analytically ! ! D69 D(16,12,18,21) 42.8158 calculate D2E/DX2 analytically ! ! D70 D(10,14,16,12) -0.2863 calculate D2E/DX2 analytically ! ! D71 D(10,14,16,17) 176.955 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,12) -177.5664 calculate D2E/DX2 analytically ! ! D73 D(15,14,16,17) -0.3251 calculate D2E/DX2 analytically ! ! D74 D(12,18,21,10) 1.4451 calculate D2E/DX2 analytically ! ! D75 D(12,18,21,22) 123.5098 calculate D2E/DX2 analytically ! ! D76 D(12,18,21,23) -119.9001 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,10) -120.566 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 1.4986 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) 118.0887 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,10) 122.946 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) -114.9893 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) 1.6008 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517028 1.625387 0.000000 2 8 0 -2.655391 2.021330 0.753092 3 6 0 -3.254400 0.842913 1.336740 4 6 0 -1.521744 0.140741 -0.040766 5 1 0 -1.472481 2.226062 -0.902520 6 1 0 -3.024269 0.813087 2.410115 7 1 0 -4.321366 0.845631 1.075752 8 1 0 -1.436219 -0.430697 -0.954404 9 8 0 -2.647138 -0.301114 0.690460 10 6 0 0.025688 2.201498 0.986425 11 1 0 -0.053961 3.287800 0.935553 12 6 0 0.089144 -0.476143 0.971407 13 1 0 0.009016 -1.555994 0.875442 14 6 0 1.103631 1.564593 0.214510 15 1 0 1.793770 2.187127 -0.340971 16 6 0 1.131137 0.213465 0.206126 17 1 0 1.844409 -0.371584 -0.362222 18 6 0 -0.156755 0.074216 2.359765 19 1 0 -1.114518 -0.325041 2.748247 20 1 0 0.629776 -0.299350 3.044635 21 6 0 -0.173529 1.618249 2.373985 22 1 0 -1.128562 1.989437 2.794362 23 1 0 0.623558 1.996287 3.043478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421193 0.000000 3 C 2.327574 1.445034 0.000000 4 C 1.485213 2.334948 2.322211 0.000000 5 H 1.085052 2.045053 3.178462 2.256903 0.000000 6 H 2.956393 2.083662 1.098173 2.952363 3.921491 7 H 3.103155 2.064425 1.098425 3.095378 3.733001 8 H 2.268237 3.227129 3.190173 1.081014 2.657513 9 O 2.337796 2.323303 1.447495 1.412954 3.209988 10 C 1.919612 2.697237 3.567555 2.774236 2.411063 11 H 2.404047 2.899082 4.047374 3.607155 2.553037 12 C 2.817774 3.717190 3.612847 2.000000 3.640355 13 H 3.635436 4.462206 4.076449 2.462026 4.433952 14 C 2.630126 3.824778 4.557703 2.997518 2.884727 15 H 3.375381 4.584702 5.486861 3.907743 3.314400 16 C 3.008121 4.231470 4.572464 2.665337 3.472531 17 H 3.926622 5.217103 5.509930 3.420058 4.247522 18 C 3.134480 3.551877 3.351549 2.762276 4.123600 19 H 3.393972 3.443892 2.817013 2.856813 4.468150 20 H 4.193231 4.629152 4.394143 3.787138 5.135876 21 C 2.727791 2.991556 3.341974 3.135560 3.576618 22 H 2.844626 2.549315 2.821058 3.407377 3.720377 23 H 3.739309 3.999750 4.391103 4.190219 4.474045 6 7 8 9 10 6 H 0.000000 7 H 1.861194 0.000000 8 H 3.922868 3.751616 0.000000 9 O 2.083479 2.065554 2.046630 0.000000 10 C 3.640991 4.554474 3.582239 3.673508 0.000000 11 H 4.137785 4.918800 4.394291 4.434517 1.090405 12 C 3.664060 4.605494 2.457142 2.756230 2.678435 13 H 4.143499 4.955818 2.589080 2.943484 3.759168 14 C 4.735504 5.539787 3.434877 4.216119 1.470871 15 H 5.715764 6.418848 4.202634 5.193925 2.210950 16 C 4.741784 5.557488 2.890172 3.843791 2.404820 17 H 5.726545 6.447183 3.334171 4.613795 3.427440 18 C 2.961605 4.425806 3.588270 3.021500 2.538637 19 H 2.248737 3.801524 3.718102 2.565927 3.284431 20 H 3.871973 5.449889 4.503099 4.034886 3.294752 21 C 2.962484 4.414397 4.107401 3.554849 1.518285 22 H 2.263879 3.802093 4.472689 3.461084 2.155435 23 H 3.886869 5.445019 5.110381 4.638124 2.151982 11 12 13 14 15 11 H 0.000000 12 C 3.766833 0.000000 13 H 4.844576 1.087064 0.000000 14 C 2.197582 2.401391 3.372399 0.000000 15 H 2.501021 3.423608 4.321569 1.082774 0.000000 16 C 3.374619 1.465252 2.199574 1.351434 2.152612 17 H 4.321935 2.206911 2.510639 2.151779 2.559300 18 C 3.516542 1.513572 2.210945 2.900330 3.944986 19 H 4.178907 2.151463 2.506985 3.861441 4.930760 20 H 4.217033 2.149840 2.582614 3.421758 4.358873 21 C 2.206985 2.534305 3.514936 2.509452 3.400717 22 H 2.509120 3.299251 4.188845 3.437850 4.290620 23 H 2.563276 3.269860 4.206750 2.901705 3.586128 16 17 18 19 20 16 C 0.000000 17 H 1.083540 0.000000 18 C 2.513209 3.407728 0.000000 19 H 3.434434 4.293301 1.107987 0.000000 20 H 2.927708 3.617627 1.107804 1.769482 0.000000 21 C 2.893991 3.939332 1.544190 2.191326 2.184549 22 H 3.867723 4.937307 2.191199 2.314980 2.897056 23 H 3.389197 4.323897 2.184195 2.914898 2.295646 21 22 23 21 C 0.000000 22 H 1.107513 0.000000 23 H 1.107466 1.769754 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 -0.593684 0.760094 -0.931281 2 8 0 -1.732047 1.156037 -0.178189 3 6 0 -2.331056 -0.022380 0.405459 4 6 0 -0.598400 -0.724552 -0.972047 5 1 0 -0.549137 1.360769 -1.833801 6 1 0 -2.100925 -0.052206 1.478834 7 1 0 -3.398022 -0.019662 0.144471 8 1 0 -0.512875 -1.295990 -1.885685 9 8 0 -1.723794 -1.166407 -0.240821 10 6 0 0.949032 1.336205 0.055144 11 1 0 0.869383 2.422507 0.004272 12 6 0 1.012488 -1.341436 0.040126 13 1 0 0.932360 -2.421287 -0.055839 14 6 0 2.026975 0.699300 -0.716771 15 1 0 2.717114 1.321834 -1.272252 16 6 0 2.054481 -0.651828 -0.725155 17 1 0 2.767753 -1.236877 -1.293503 18 6 0 0.766589 -0.791077 1.428484 19 1 0 -0.191174 -1.190334 1.816966 20 1 0 1.553120 -1.164643 2.113354 21 6 0 0.749815 0.752956 1.442704 22 1 0 -0.205218 1.124144 1.863081 23 1 0 1.546902 1.130994 2.112197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9135161 1.0990551 1.0247721 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.121899980214 1.436369954939 -1.759865881442 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O2 Shell 2 SP 6 bf 5 - 8 -3.273094275468 2.184593831023 -0.336728248575 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -4.405057279925 -0.042291547292 0.766206629432 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.130811983238 -1.369204389172 -1.836902456975 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -1.037718328089 2.571481198172 -3.465381510894 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -3.970172716334 -0.098654527392 2.794591417318 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -6.421330812925 -0.037155232437 0.273010785462 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.969193176731 -2.449065714240 -3.563428061572 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 -3.257498451075 -2.204189288244 -0.455085575730 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 1.793410781787 2.525061910366 0.104207219190 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 1.642896024965 4.577875190900 0.008073071358 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 30 - 33 1.913325144835 -2.534946264153 0.075827312126 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 34 - 34 1.761905129559 -4.575568915530 -0.105520256216 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 3.830427815233 1.321485848071 -1.354500728676 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.134601541743 2.497904591108 -2.404207690698 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 40 - 43 3.882406572571 -1.231776043414 -1.370344192575 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 44 - 44 5.230295289318 -2.337358453955 -2.444366260748 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C18 Shell 18 SP 6 bf 45 - 48 1.448643398718 -1.494918470344 2.699443706527 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H19 Shell 19 S 6 bf 49 - 49 -0.361266386172 -2.249404821771 3.433568294083 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 50 - 50 2.934971570009 -2.200855931818 3.993660443156 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 1.416945189329 1.422881040410 2.726315612137 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -0.387805614893 2.124324739335 3.520713014701 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 2.923221337311 2.137269298930 3.991474030021 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1804011367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.368845137446E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.77D-03 Max=2.09D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.41D-04 Max=4.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.83D-05 Max=8.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.55D-05 Max=2.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.27D-06 Max=3.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.44D-07 Max=6.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-07 Max=9.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.53D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15861 -1.08285 -1.05490 -0.96666 -0.94875 Alpha occ. eigenvalues -- -0.93345 -0.85829 -0.80151 -0.77062 -0.76927 Alpha occ. eigenvalues -- -0.65586 -0.64324 -0.62053 -0.61186 -0.56697 Alpha occ. eigenvalues -- -0.56405 -0.55797 -0.51422 -0.50732 -0.49753 Alpha occ. eigenvalues -- -0.49406 -0.49142 -0.46941 -0.46053 -0.43709 Alpha occ. eigenvalues -- -0.42214 -0.41939 -0.38818 -0.33335 -0.32053 Alpha virt. eigenvalues -- 0.01800 0.04197 0.06132 0.08349 0.08992 Alpha virt. eigenvalues -- 0.11728 0.14604 0.14844 0.14933 0.16382 Alpha virt. eigenvalues -- 0.16993 0.17199 0.18172 0.18206 0.18960 Alpha virt. eigenvalues -- 0.20051 0.20517 0.20890 0.21010 0.21635 Alpha virt. eigenvalues -- 0.22289 0.22760 0.22922 0.23427 0.23604 Alpha virt. eigenvalues -- 0.23730 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15861 -1.08285 -1.05490 -0.96666 -0.94875 1 1 C 1S 0.27667 0.08862 0.15931 -0.30900 -0.27318 2 1PX -0.12800 0.10230 -0.12611 0.01027 0.02390 3 1PY -0.06696 -0.01180 0.09405 0.04771 0.02857 4 1PZ 0.09208 0.00344 0.08195 0.05030 0.01075 5 2 O 1S 0.46860 -0.13571 0.63097 0.00843 0.04673 6 1PX 0.06454 0.03345 0.06143 -0.14601 -0.18143 7 1PY -0.20613 0.05204 -0.09108 -0.05120 -0.07744 8 1PZ -0.02108 -0.00695 -0.02252 0.14149 0.13430 9 3 C 1S 0.34146 -0.12000 0.01073 0.30765 0.35685 10 1PX 0.14508 -0.02121 0.00151 -0.02732 -0.04419 11 1PY 0.00200 0.00483 0.25646 0.00034 0.00572 12 1PZ -0.12560 0.04596 0.00420 0.04419 0.00723 13 4 C 1S 0.27894 0.07151 -0.15752 -0.29859 -0.25493 14 1PX -0.13294 0.10533 0.12130 0.01399 0.03238 15 1PY 0.06040 0.02191 0.10250 -0.05603 -0.04024 16 1PZ 0.09842 -0.00301 -0.07729 0.04746 0.01146 17 5 H 1S 0.07639 0.04156 0.06215 -0.14980 -0.11993 18 6 H 1S 0.11513 -0.02594 0.00343 0.16473 0.14752 19 7 H 1S 0.10312 -0.04748 0.00390 0.14227 0.17661 20 8 H 1S 0.07542 0.03611 -0.06211 -0.14286 -0.10827 21 9 O 1S 0.48151 -0.16944 -0.61718 0.00517 0.03046 22 1PX 0.06515 0.02713 -0.06432 -0.14225 -0.17107 23 1PY 0.20938 -0.05568 -0.08322 0.04107 0.06445 24 1PZ -0.01217 -0.00722 0.02180 0.14216 0.13393 25 10 C 1S 0.08689 0.33850 0.03886 -0.01704 -0.03891 26 1PX -0.02252 0.05073 -0.02375 -0.02143 0.11865 27 1PY -0.02990 -0.10275 0.00621 0.00408 -0.02417 28 1PZ 0.00267 0.01716 -0.00246 0.15385 -0.09251 29 11 H 1S 0.02995 0.10984 0.02370 -0.00987 -0.03363 30 12 C 1S 0.08205 0.33005 -0.05386 0.02351 0.03834 31 1PX -0.02052 0.04787 0.01621 -0.02570 0.12018 32 1PY 0.02875 0.10533 0.00010 -0.00939 0.02618 33 1PZ 0.00392 0.01976 0.00146 0.15319 -0.09373 34 13 H 1S 0.02823 0.10519 -0.02773 0.00871 0.00343 35 14 C 1S 0.05454 0.36550 -0.00099 -0.22360 0.34633 36 1PX -0.02425 -0.08050 -0.00558 0.00896 0.04193 37 1PY -0.01244 -0.08474 0.01213 0.05730 -0.12774 38 1PZ 0.01383 0.06545 0.00155 0.03930 -0.03001 39 15 H 1S 0.01332 0.10997 0.00106 -0.09443 0.14422 40 16 C 1S 0.05384 0.36343 -0.02329 -0.20800 0.38266 41 1PX -0.02397 -0.08224 0.00879 0.00471 0.02466 42 1PY 0.01189 0.08238 0.00629 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45 18 C 1S -0.03896 -0.00410 -0.01307 0.16772 0.06603 46 1PX -0.09228 -0.19476 0.07286 0.03485 -0.02391 47 1PY 0.03530 -0.10506 -0.12181 -0.07817 -0.03285 48 1PZ -0.11404 0.11324 0.06745 0.17429 0.08963 49 19 H 1S 0.00933 0.17618 -0.01222 0.11357 0.07581 50 20 H 1S -0.11342 -0.02043 0.08544 0.18473 0.06652 51 21 C 1S -0.04398 -0.01531 0.02906 -0.16372 -0.06734 52 1PX -0.09261 -0.19895 0.07696 -0.00877 0.02400 53 1PY -0.03808 0.09374 0.13886 -0.05432 -0.01493 54 1PZ -0.11937 0.10720 0.10815 -0.15308 -0.11001 55 22 H 1S 0.00348 0.16927 0.01786 -0.12225 -0.07957 56 23 H 1S -0.11825 -0.03427 0.12744 -0.15475 -0.07048 16 17 18 19 20 O O O O O Eigenvalues -- -0.56405 -0.55797 -0.51422 -0.50732 -0.49753 1 1 C 1S -0.00665 0.02275 0.02813 0.04773 -0.09297 2 1PX -0.24303 0.12806 0.03160 0.06278 -0.05418 3 1PY 0.11754 -0.07095 -0.02594 -0.10739 0.03207 4 1PZ 0.08526 -0.15533 -0.15251 0.02690 -0.25374 5 2 O 1S -0.10716 0.08923 0.03324 0.05432 0.13216 6 1PX 0.29257 -0.08776 -0.09848 -0.01823 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-0.04537 -0.41986 0.05301 -0.23089 36 1PX -0.04674 -0.02881 0.06392 -0.02579 -0.09265 37 1PY -0.00992 -0.01592 0.30583 -0.06523 -0.12446 38 1PZ 0.03457 0.03643 -0.06021 0.01796 0.06632 39 15 H 1S 0.06617 0.07719 0.10122 0.01944 0.31709 40 16 C 1S -0.00442 -0.03946 0.43065 -0.07672 -0.19094 41 1PX -0.04875 -0.03868 -0.07416 0.01945 -0.10997 42 1PY 0.00743 0.03163 0.29501 -0.04964 0.16734 43 1PZ 0.03934 0.03952 0.06199 -0.00845 0.07638 44 17 H 1S 0.06117 0.09012 -0.11465 0.01554 0.32085 45 18 C 1S 0.04259 -0.00932 0.04002 -0.01288 -0.09628 46 1PX 0.36960 0.18337 -0.02407 0.00375 -0.06733 47 1PY -0.02017 -0.00452 -0.05723 -0.00298 0.02827 48 1PZ 0.06296 0.01613 -0.06839 -0.01728 -0.08458 49 19 H 1S 0.30192 0.17158 -0.05938 0.01579 0.04329 50 20 H 1S -0.35987 -0.14121 0.01024 0.01492 0.15973 51 21 C 1S 0.04281 -0.00444 -0.03437 0.00110 -0.09946 52 1PX 0.36729 0.17720 0.02188 0.01501 -0.05897 53 1PY 0.02129 0.01192 -0.05642 -0.00470 -0.02465 54 1PZ 0.05671 -0.00914 0.07143 0.01437 -0.07389 55 22 H 1S 0.30003 0.16746 0.04838 0.00976 0.05035 56 23 H 1S -0.35879 -0.12997 -0.01296 -0.01851 0.14849 51 52 53 54 55 V V V V V Eigenvalues -- 0.22289 0.22760 0.22922 0.23427 0.23604 1 1 C 1S -0.01576 -0.01274 -0.00133 0.00106 -0.00152 2 1PX -0.01094 -0.00704 0.01650 0.00439 -0.01044 3 1PY -0.01258 -0.02135 0.00106 -0.01999 -0.00128 4 1PZ 0.00221 0.01273 0.02026 0.00046 0.01778 5 2 O 1S -0.00057 -0.00051 0.00009 0.00109 -0.00461 6 1PX 0.00027 0.00429 -0.00301 -0.00074 0.00027 7 1PY -0.00165 0.00674 -0.00071 -0.00039 0.00637 8 1PZ -0.00291 -0.00205 -0.00399 -0.00694 0.01441 9 3 C 1S 0.00021 0.01020 0.00190 -0.00022 -0.04315 10 1PX 0.00017 0.00080 0.00007 -0.00011 0.00900 11 1PY -0.00432 0.00087 -0.00081 -0.00300 0.00086 12 1PZ -0.00039 0.00182 0.00095 0.00034 -0.05608 13 4 C 1S 0.01154 -0.01487 -0.00292 0.00015 0.00014 14 1PX 0.01034 -0.00171 -0.01659 -0.00264 -0.01110 15 1PY -0.00897 0.01160 0.00667 -0.02072 0.00330 16 1PZ -0.00136 0.01606 -0.01435 -0.00280 0.01736 17 5 H 1S 0.01748 0.02983 0.00849 0.01155 0.01054 18 6 H 1S 0.00013 -0.01155 -0.00286 -0.00017 0.10327 19 7 H 1S -0.00002 -0.00474 -0.00081 0.00010 0.01941 20 8 H 1S -0.01249 0.02715 0.00131 -0.01401 0.01118 21 9 O 1S 0.00059 -0.00040 -0.00016 -0.00089 -0.00462 22 1PX 0.00065 0.00279 0.00392 0.00030 0.00112 23 1PY -0.00207 -0.00451 -0.00231 0.00022 -0.00797 24 1PZ 0.00201 -0.00324 0.00280 0.00633 0.01454 25 10 C 1S -0.03615 0.22651 -0.12913 0.08189 -0.05336 26 1PX -0.08058 0.05684 -0.01760 -0.06905 0.05565 27 1PY -0.01853 0.27315 0.03004 0.25626 -0.04467 28 1PZ -0.00087 -0.05411 -0.02566 0.05460 -0.13091 29 11 H 1S 0.03703 -0.38970 0.05461 -0.26886 0.07291 30 12 C 1S 0.05029 0.16190 0.19163 -0.10025 -0.03838 31 1PX 0.07722 0.05345 0.03154 0.06921 0.06183 32 1PY -0.03252 -0.22972 -0.04533 0.29351 0.01668 33 1PZ 0.00185 -0.07312 0.00621 -0.03958 -0.14420 34 13 H 1S -0.05994 -0.31672 -0.16406 0.31298 0.03744 35 14 C 1S 0.02765 -0.17303 -0.25571 0.17843 -0.09904 36 1PX -0.00614 -0.06709 -0.33372 -0.09294 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0.07132 -0.01130 0.20078 -0.28457 56 V Eigenvalues -- 0.23730 1 1 C 1S 0.00288 2 1PX -0.01052 3 1PY -0.02430 4 1PZ 0.01210 5 2 O 1S -0.00143 6 1PX 0.00491 7 1PY 0.00800 8 1PZ 0.00611 9 3 C 1S -0.00257 10 1PX 0.00059 11 1PY 0.01118 12 1PZ -0.00314 13 4 C 1S -0.00275 14 1PX 0.00946 15 1PY -0.02327 16 1PZ -0.01111 17 5 H 1S 0.01826 18 6 H 1S 0.00637 19 7 H 1S 0.00120 20 8 H 1S -0.01806 21 9 O 1S 0.00095 22 1PX -0.00485 23 1PY 0.00734 24 1PZ -0.00375 25 10 C 1S 0.08048 26 1PX -0.01416 27 1PY 0.23205 28 1PZ -0.06529 29 11 H 1S -0.23214 30 12 C 1S -0.10633 31 1PX 0.01859 32 1PY 0.26791 33 1PZ 0.06010 34 13 H 1S 0.28298 35 14 C 1S 0.11882 36 1PX -0.02435 37 1PY -0.20580 38 1PZ 0.04378 39 15 H 1S 0.04917 40 16 C 1S -0.12400 41 1PX 0.03591 42 1PY -0.20305 43 1PZ -0.04762 44 17 H 1S -0.04770 45 18 C 1S -0.32109 46 1PX 0.02404 47 1PY -0.03202 48 1PZ -0.13736 49 19 H 1S 0.25002 50 20 H 1S 0.24404 51 21 C 1S 0.37293 52 1PX -0.03092 53 1PY -0.00179 54 1PZ 0.16097 55 22 H 1S -0.30583 56 23 H 1S 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1PY 1.41824 24 1PZ 1.69363 25 10 C 1S 1.12502 26 1PX 0.94313 27 1PY 1.04802 28 1PZ 0.95961 29 11 H 1S 0.87245 30 12 C 1S 1.12778 31 1PX 0.94788 32 1PY 1.04550 33 1PZ 0.96108 34 13 H 1S 0.87200 35 14 C 1S 1.11248 36 1PX 1.02446 37 1PY 1.01324 38 1PZ 1.03547 39 15 H 1S 0.85606 40 16 C 1S 1.11153 41 1PX 1.02308 42 1PY 1.00998 43 1PZ 1.03186 44 17 H 1S 0.85656 45 18 C 1S 1.08677 46 1PX 1.14517 47 1PY 1.00143 48 1PZ 1.03032 49 19 H 1S 0.85819 50 20 H 1S 0.86414 51 21 C 1S 1.08768 52 1PX 1.14692 53 1PY 0.99980 54 1PZ 1.03022 55 22 H 1S 0.85813 56 23 H 1S 0.86435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.945634 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.457070 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.783227 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.959618 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854732 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880595 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.868794 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852221 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.447770 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.075789 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872451 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.082241 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.872004 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.185650 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856060 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.176447 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856559 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.263702 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.858190 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.864145 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.264621 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858132 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.864348 Mulliken charges: 1 1 C 0.054366 2 O -0.457070 3 C 0.216773 4 C 0.040382 5 H 0.145268 6 H 0.119405 7 H 0.131206 8 H 0.147779 9 O -0.447770 10 C -0.075789 11 H 0.127549 12 C -0.082241 13 H 0.127996 14 C -0.185650 15 H 0.143940 16 C -0.176447 17 H 0.143441 18 C -0.263702 19 H 0.141810 20 H 0.135855 21 C -0.264621 22 H 0.141868 23 H 0.135652 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.199634 2 O -0.457070 3 C 0.467384 4 C 0.188162 9 O -0.447770 10 C 0.051761 12 C 0.045755 14 C -0.041710 16 C -0.033006 18 C 0.013963 21 C 0.012899 APT charges: 1 1 C 0.054366 2 O -0.457070 3 C 0.216773 4 C 0.040382 5 H 0.145268 6 H 0.119405 7 H 0.131206 8 H 0.147779 9 O -0.447770 10 C -0.075789 11 H 0.127549 12 C -0.082241 13 H 0.127996 14 C -0.185650 15 H 0.143940 16 C -0.176447 17 H 0.143441 18 C -0.263702 19 H 0.141810 20 H 0.135855 21 C -0.264621 22 H 0.141868 23 H 0.135652 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.199634 2 O -0.457070 3 C 0.467384 4 C 0.188162 9 O -0.447770 10 C 0.051761 12 C 0.045755 14 C -0.041710 16 C -0.033006 18 C 0.013963 21 C 0.012899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8222 Y= -0.0096 Z= 0.3008 Tot= 0.8755 N-N= 3.831804011367D+02 E-N=-6.902988661144D+02 KE=-3.749453151219D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.158609 -1.018812 2 O -1.082852 -1.110755 3 O -1.054905 -0.868443 4 O -0.966661 -0.982597 5 O -0.948754 -0.947703 6 O -0.933452 -0.972965 7 O -0.858292 -0.805772 8 O -0.801510 -0.743486 9 O -0.770617 -0.799952 10 O -0.769268 -0.792152 11 O -0.655861 -0.623754 12 O -0.643240 -0.632425 13 O -0.620533 -0.590265 14 O -0.611864 -0.649162 15 O -0.566968 -0.539346 16 O -0.564053 -0.523696 17 O -0.557972 -0.535767 18 O -0.514222 -0.491593 19 O -0.507321 -0.518718 20 O -0.497529 -0.412889 21 O -0.494055 -0.500837 22 O -0.491424 -0.491971 23 O -0.469406 -0.383533 24 O -0.460535 -0.460672 25 O -0.437088 -0.423511 26 O -0.422143 -0.440719 27 O -0.419391 -0.434076 28 O -0.388184 -0.372884 29 O -0.333349 -0.352933 30 O -0.320529 -0.325877 31 V 0.017998 -0.291635 32 V 0.041969 -0.284927 33 V 0.061318 -0.195032 34 V 0.083494 -0.153599 35 V 0.089919 -0.257017 36 V 0.117280 -0.133615 37 V 0.146042 -0.223792 38 V 0.148437 -0.222801 39 V 0.149332 -0.219431 40 V 0.163825 -0.102583 41 V 0.169932 -0.231433 42 V 0.171985 -0.180026 43 V 0.181723 -0.272714 44 V 0.182058 -0.225019 45 V 0.189601 -0.245596 46 V 0.200512 -0.274595 47 V 0.205166 -0.265305 48 V 0.208897 -0.254079 49 V 0.210096 -0.252067 50 V 0.216348 -0.265820 51 V 0.222887 -0.251627 52 V 0.227604 -0.256480 53 V 0.229217 -0.240693 54 V 0.234274 -0.240784 55 V 0.236039 -0.264041 56 V 0.237302 -0.252932 Total kinetic energy from orbitals=-3.749453151219D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 75.544 -0.485 66.580 1.157 -0.375 44.844 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 0.051159222 0.019122625 0.032740639 2 8 0.000015874 0.000015607 -0.000016898 3 6 -0.000013101 -0.000042272 -0.000016181 4 6 0.051687312 -0.019857384 0.032475675 5 1 0.000016587 0.000011586 -0.000001249 6 1 0.000005525 0.000001000 0.000004737 7 1 0.000011643 0.000006102 -0.000001922 8 1 -0.000011579 0.000017801 -0.000009575 9 8 -0.000004432 0.000011899 0.000016486 10 6 -0.051179432 -0.019083819 -0.032707623 11 1 -0.000001278 -0.000008039 -0.000001613 12 6 -0.051672730 0.019818863 -0.032435591 13 1 -0.000015711 0.000000071 -0.000015708 14 6 -0.000009281 -0.000028489 -0.000012939 15 1 0.000009194 0.000009896 -0.000004940 16 6 -0.000001355 0.000013410 -0.000003118 17 1 0.000000965 -0.000008681 -0.000000499 18 6 -0.000007261 0.000002066 -0.000014085 19 1 0.000002694 0.000002765 0.000000249 20 1 0.000009311 -0.000002566 0.000000554 21 6 0.000008550 -0.000006512 -0.000004641 22 1 -0.000005131 0.000005494 0.000006337 23 1 -0.000005583 -0.000001423 0.000001906 ------------------------------------------------------------------- Cartesian Forces: Max 0.051687312 RMS 0.015390427 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062601252 RMS 0.007130709 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 --- -0.01707 0.00137 0.00248 0.00318 0.00368 Eigenvalues --- 0.01085 0.01290 0.01678 0.01702 0.02124 Eigenvalues --- 0.02332 0.02508 0.02954 0.02995 0.03143 Eigenvalues --- 0.03343 0.03660 0.03948 0.04195 0.04231 Eigenvalues --- 0.04802 0.05618 0.05702 0.06184 0.06470 Eigenvalues --- 0.06739 0.06837 0.07039 0.07125 0.07733 Eigenvalues --- 0.08437 0.08625 0.09021 0.09103 0.10091 Eigenvalues --- 0.10133 0.10465 0.12550 0.14827 0.19409 Eigenvalues --- 0.23597 0.24149 0.24259 0.25133 0.25254 Eigenvalues --- 0.25281 0.25863 0.26174 0.26307 0.26527 Eigenvalues --- 0.26896 0.27454 0.28948 0.31619 0.31792 Eigenvalues --- 0.32021 0.33130 0.33320 0.34727 0.35696 Eigenvalues --- 0.43263 0.46390 0.62382 Eigenvectors required to have negative eigenvalues: R11 R4 D4 D60 D29 1 -0.62912 -0.41517 -0.16075 -0.15500 0.14885 D59 D8 D69 D44 D68 1 -0.13709 0.13601 0.13272 0.13241 0.11997 RFO step: Lambda0=5.882280320D-02 Lambda=-3.39001840D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.04011724 RMS(Int)= 0.00197452 Iteration 2 RMS(Cart)= 0.00194055 RMS(Int)= 0.00115356 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00115355 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68567 -0.00008 0.00000 0.00336 0.00338 2.68905 R2 2.80665 0.00473 0.00000 -0.02970 -0.02988 2.77677 R3 2.05045 0.00001 0.00000 -0.00343 -0.00343 2.04702 R4 3.62754 -0.06227 0.00000 -0.01730 -0.01702 3.61052 R5 2.73072 0.00017 0.00000 0.00121 0.00061 2.73133 R6 2.07525 0.00001 0.00000 -0.00024 -0.00024 2.07501 R7 2.07572 -0.00001 0.00000 -0.00052 -0.00052 2.07520 R8 2.73537 0.00013 0.00000 0.00689 0.00643 2.74180 R9 2.04282 0.00000 0.00000 -0.01347 -0.01347 2.02935 R10 2.67010 -0.00006 0.00000 -0.01700 -0.01663 2.65347 R11 3.77945 -0.06260 0.00000 0.20262 0.20182 3.98127 R12 2.06057 -0.00001 0.00000 0.00102 0.00102 2.06158 R13 2.77954 -0.00114 0.00000 -0.02436 -0.02425 2.75529 R14 2.86914 -0.00088 0.00000 -0.00580 -0.00633 2.86282 R15 2.05425 0.00000 0.00000 -0.00688 -0.00688 2.04737 R16 2.76893 -0.00116 0.00000 -0.03862 -0.03813 2.73080 R17 2.86024 -0.00089 0.00000 -0.01669 -0.01596 2.84428 R18 2.04615 0.00001 0.00000 0.00187 0.00187 2.04801 R19 2.55384 -0.00256 0.00000 0.00880 0.00944 2.56328 R20 2.04759 0.00001 0.00000 0.00399 0.00399 2.05158 R21 2.09379 0.00000 0.00000 0.00195 0.00195 2.09574 R22 2.09345 0.00001 0.00000 0.00321 0.00321 2.09665 R23 2.91810 -0.00235 0.00000 -0.00316 -0.00292 2.91518 R24 2.09290 0.00001 0.00000 0.00152 0.00152 2.09441 R25 2.09281 0.00000 0.00000 0.00153 0.00153 2.09434 A1 1.86554 -0.00076 0.00000 0.00023 0.00081 1.86634 A2 1.89591 0.00064 0.00000 0.01764 0.01565 1.91156 A3 1.86274 -0.00115 0.00000 -0.02402 -0.02396 1.83878 A4 2.13020 -0.00061 0.00000 0.04059 0.04042 2.17062 A5 1.89300 0.00317 0.00000 0.01737 0.01669 1.90969 A6 1.80111 -0.00137 0.00000 -0.06145 -0.06116 1.73995 A7 1.89533 0.00049 0.00000 -0.00371 -0.00380 1.89153 A8 1.90716 0.00032 0.00000 0.00075 0.00082 1.90798 A9 1.88039 -0.00049 0.00000 0.00186 0.00201 1.88241 A10 1.86532 0.00033 0.00000 -0.00137 -0.00189 1.86343 A11 2.02179 0.00001 0.00000 0.00152 0.00151 2.02330 A12 1.90394 0.00032 0.00000 -0.00342 -0.00337 1.90057 A13 1.87904 -0.00048 0.00000 0.00048 0.00066 1.87970 A14 2.15479 -0.00061 0.00000 0.07366 0.06985 2.22464 A15 1.87646 -0.00077 0.00000 0.01459 0.01330 1.88976 A16 1.86698 0.00336 0.00000 -0.01730 -0.01776 1.84922 A17 1.91250 0.00066 0.00000 0.03367 0.02742 1.93993 A18 1.77313 -0.00144 0.00000 -0.09679 -0.09371 1.67942 A19 1.85788 -0.00125 0.00000 -0.03179 -0.03146 1.82642 A20 1.89447 0.00049 0.00000 -0.00384 -0.00306 1.89141 A21 1.78883 0.00203 0.00000 -0.03748 -0.03812 1.75071 A22 1.76128 -0.00127 0.00000 -0.02424 -0.02316 1.73813 A23 1.82232 -0.00134 0.00000 -0.02160 -0.02046 1.80187 A24 2.04928 -0.00092 0.00000 0.01484 0.01388 2.06316 A25 1.99957 -0.00097 0.00000 0.00477 0.00375 2.00332 A26 1.99263 0.00227 0.00000 0.03961 0.03714 2.02977 A27 1.77455 0.00202 0.00000 -0.04054 -0.03987 1.73468 A28 1.73482 -0.00124 0.00000 -0.06192 -0.06017 1.67465 A29 1.79385 -0.00129 0.00000 -0.06071 -0.05916 1.73469 A30 2.06443 -0.00093 0.00000 0.02895 0.02400 2.08843 A31 2.01552 -0.00099 0.00000 0.02038 0.01506 2.03057 A32 2.00808 0.00224 0.00000 0.05545 0.05069 2.05876 A33 2.07989 0.00069 0.00000 0.00478 0.00484 2.08473 A34 2.03878 -0.00136 0.00000 0.00791 0.00719 2.04596 A35 2.16356 0.00062 0.00000 -0.01423 -0.01416 2.14940 A36 2.04072 -0.00134 0.00000 0.01199 0.01163 2.05236 A37 2.08055 0.00067 0.00000 0.00501 0.00486 2.08541 A38 2.16093 0.00061 0.00000 -0.01850 -0.01857 2.14236 A39 1.90818 0.00043 0.00000 0.00311 0.00289 1.91107 A40 1.90616 0.00037 0.00000 -0.00513 -0.00502 1.90114 A41 1.95389 -0.00130 0.00000 0.00820 0.00836 1.96225 A42 1.84986 -0.00020 0.00000 -0.00351 -0.00349 1.84637 A43 1.92590 -0.00060 0.00000 -0.00363 -0.00357 1.92233 A44 1.91686 0.00137 0.00000 0.00029 0.00011 1.91697 A45 1.95441 -0.00144 0.00000 0.00707 0.00592 1.96032 A46 1.90846 0.00050 0.00000 -0.00049 0.00002 1.90848 A47 1.90383 0.00039 0.00000 -0.00187 -0.00169 1.90214 A48 1.92622 -0.00056 0.00000 -0.00221 -0.00167 1.92455 A49 1.91672 0.00142 0.00000 0.00054 0.00068 1.91740 A50 1.85124 -0.00023 0.00000 -0.00365 -0.00383 1.84741 D1 0.14010 0.00048 0.00000 0.00239 0.00244 0.14254 D2 2.46906 -0.00040 0.00000 0.06783 0.06854 2.53759 D3 -1.88272 -0.00224 0.00000 -0.00610 -0.00557 -1.88829 D4 2.24496 -0.00039 0.00000 0.11600 0.11843 2.36339 D5 -0.00704 0.00003 0.00000 -0.02085 -0.02126 -0.02830 D6 -1.99671 0.00022 0.00000 0.01715 0.01715 -1.97956 D7 0.05062 -0.00005 0.00000 0.05692 0.05855 0.10917 D8 -2.20138 0.00037 0.00000 -0.07993 -0.08114 -2.28252 D9 2.09213 0.00056 0.00000 -0.04193 -0.04272 2.04941 D10 -2.03569 -0.00056 0.00000 0.09669 0.09908 -1.93660 D11 1.99550 -0.00015 0.00000 -0.04016 -0.04061 1.95489 D12 0.00583 0.00004 0.00000 -0.00216 -0.00219 0.00363 D13 -1.15976 0.00011 0.00000 0.00322 0.00314 -1.15662 D14 3.00226 0.00085 0.00000 0.00985 0.00901 3.01126 D15 0.93072 -0.00065 0.00000 -0.01603 -0.01537 0.91536 D16 3.11906 0.00004 0.00000 0.00669 0.00651 3.12557 D17 0.99789 0.00078 0.00000 0.01332 0.01238 1.01027 D18 -1.07364 -0.00072 0.00000 -0.01256 -0.01199 -1.08564 D19 0.83683 -0.00023 0.00000 -0.01336 -0.01278 0.82405 D20 -1.28434 0.00051 0.00000 -0.00674 -0.00691 -1.29125 D21 2.92731 -0.00098 0.00000 -0.03261 -0.03128 2.89603 D22 1.83921 -0.00018 0.00000 0.01316 0.01313 1.85234 D23 -2.23389 -0.00029 0.00000 0.01680 0.01693 -2.21696 D24 -0.21872 -0.00092 0.00000 0.01757 0.01774 -0.20098 D25 0.21410 0.00093 0.00000 -0.03096 -0.03106 0.18304 D26 -1.84593 0.00019 0.00000 -0.02928 -0.02922 -1.87515 D27 2.23018 0.00029 0.00000 -0.02926 -0.02934 2.20084 D28 -0.12846 -0.00053 0.00000 0.03151 0.03192 -0.09654 D29 -2.51155 0.00040 0.00000 -0.10841 -0.10778 -2.61932 D30 1.86729 0.00236 0.00000 0.00319 0.00267 1.86997 D31 -3.12784 -0.00001 0.00000 -0.00394 -0.00428 -3.13211 D32 -1.00477 -0.00079 0.00000 -0.00733 -0.00794 -1.01271 D33 1.06405 0.00077 0.00000 0.01161 0.01189 1.07594 D34 -0.84805 0.00022 0.00000 0.01732 0.01762 -0.83044 D35 1.27501 -0.00055 0.00000 0.01393 0.01395 1.28897 D36 -2.93935 0.00101 0.00000 0.03287 0.03378 -2.90557 D37 1.15315 -0.00011 0.00000 0.00242 0.00270 1.15585 D38 -3.00697 -0.00088 0.00000 -0.00097 -0.00097 -3.00794 D39 -0.93815 0.00068 0.00000 0.01797 0.01886 -0.91929 D40 1.96448 0.00133 0.00000 -0.07760 -0.07782 1.88665 D41 -1.13203 0.00251 0.00000 -0.04088 -0.04123 -1.17326 D42 0.03805 0.00006 0.00000 -0.02358 -0.02327 0.01477 D43 -3.05846 0.00124 0.00000 0.01314 0.01331 -3.04514 D44 -2.37497 -0.00007 0.00000 -0.10103 -0.10114 -2.47611 D45 0.81171 0.00111 0.00000 -0.06431 -0.06455 0.74716 D46 1.12255 -0.00244 0.00000 0.03425 0.03467 1.15722 D47 -1.01800 -0.00110 0.00000 0.03262 0.03276 -0.98523 D48 -3.03534 -0.00132 0.00000 0.03829 0.03826 -2.99709 D49 3.06488 -0.00126 0.00000 -0.02093 -0.02051 3.04437 D50 0.92433 0.00008 0.00000 -0.02255 -0.02241 0.90191 D51 -1.09302 -0.00013 0.00000 -0.01688 -0.01692 -1.10994 D52 -0.78412 -0.00116 0.00000 0.05800 0.05838 -0.72574 D53 -2.92467 0.00018 0.00000 0.05637 0.05648 -2.86819 D54 1.34117 -0.00004 0.00000 0.06204 0.06197 1.40314 D55 1.10437 -0.00252 0.00000 0.00636 0.00585 1.11022 D56 -1.99139 -0.00132 0.00000 0.04179 0.04160 -1.94979 D57 3.00297 -0.00123 0.00000 -0.07022 -0.07122 2.93175 D58 -0.09279 -0.00003 0.00000 -0.03479 -0.03547 -0.12826 D59 -0.79731 -0.00110 0.00000 0.09193 0.09329 -0.70403 D60 2.39011 0.00010 0.00000 0.12736 0.12904 2.51915 D61 1.02096 0.00112 0.00000 -0.00204 -0.00146 1.01950 D62 3.03779 0.00132 0.00000 -0.00737 -0.00682 3.03097 D63 -1.11865 0.00246 0.00000 -0.00514 -0.00464 -1.12329 D64 -0.89457 -0.00009 0.00000 0.07316 0.07359 -0.82098 D65 1.12227 0.00011 0.00000 0.06783 0.06823 1.19050 D66 -3.03418 0.00124 0.00000 0.07007 0.07041 -2.96377 D67 2.88688 -0.00020 0.00000 -0.08714 -0.08835 2.79854 D68 -1.37946 0.00000 0.00000 -0.09247 -0.09371 -1.47317 D69 0.74728 0.00113 0.00000 -0.09023 -0.09153 0.65575 D70 -0.00500 0.00003 0.00000 -0.01486 -0.01437 -0.01936 D71 3.08845 -0.00123 0.00000 -0.05135 -0.05066 3.03779 D72 -3.09912 0.00127 0.00000 0.02323 0.02312 -3.07599 D73 -0.00567 0.00001 0.00000 -0.01327 -0.01317 -0.01884 D74 0.02522 -0.00002 0.00000 0.01946 0.01902 0.04424 D75 2.15565 -0.00078 0.00000 0.02215 0.02195 2.17761 D76 -2.09265 -0.00055 0.00000 0.01673 0.01671 -2.07594 D77 -2.10427 0.00075 0.00000 0.01239 0.01207 -2.09220 D78 0.02616 -0.00001 0.00000 0.01509 0.01501 0.04117 D79 2.06104 0.00022 0.00000 0.00967 0.00977 2.07080 D80 2.14581 0.00053 0.00000 0.01863 0.01833 2.16415 D81 -2.00694 -0.00023 0.00000 0.02133 0.02127 -1.98567 D82 0.02794 0.00001 0.00000 0.01590 0.01603 0.04397 Item Value Threshold Converged? Maximum Force 0.062601 0.000450 NO RMS Force 0.007131 0.000300 NO Maximum Displacement 0.151061 0.001800 NO RMS Displacement 0.039860 0.001200 NO Predicted change in Energy= 1.274179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499194 1.629755 0.000050 2 8 0 -2.619614 2.037596 0.776712 3 6 0 -3.226367 0.859948 1.354683 4 6 0 -1.531446 0.161927 -0.059835 5 1 0 -1.403973 2.275086 -0.864751 6 1 0 -2.990914 0.818764 2.426399 7 1 0 -4.293972 0.870670 1.097715 8 1 0 -1.375806 -0.460230 -0.921185 9 8 0 -2.625949 -0.285707 0.697356 10 6 0 0.034716 2.191476 0.991010 11 1 0 -0.078056 3.274739 0.927925 12 6 0 0.160572 -0.498460 1.007662 13 1 0 0.038221 -1.568346 0.888581 14 6 0 1.081650 1.560086 0.196561 15 1 0 1.725951 2.175023 -0.420909 16 6 0 1.131020 0.204558 0.200046 17 1 0 1.810687 -0.359984 -0.430811 18 6 0 -0.169495 0.064679 2.363886 19 1 0 -1.142345 -0.342488 2.706952 20 1 0 0.583096 -0.294648 3.095653 21 6 0 -0.208181 1.606835 2.367320 22 1 0 -1.183854 1.965564 2.751689 23 1 0 0.556024 2.001054 3.066503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422982 0.000000 3 C 2.326103 1.445356 0.000000 4 C 1.469403 2.324232 2.315350 0.000000 5 H 1.083236 2.056353 3.201503 2.264858 0.000000 6 H 2.961436 2.084438 1.098048 2.956830 3.933310 7 H 3.097073 2.065971 1.098148 3.077952 3.765070 8 H 2.287343 3.266351 3.216678 1.073884 2.736043 9 O 2.329121 2.324666 1.450897 1.404155 3.238991 10 C 1.910605 2.667409 3.541170 2.770597 2.349610 11 H 2.363589 2.830707 3.990639 3.574578 2.443573 12 C 2.880869 3.770193 3.665658 2.106796 3.694089 13 H 3.658002 4.481007 4.095289 2.521348 4.463862 14 C 2.589252 3.776764 4.515578 2.974704 2.795698 15 H 3.297891 4.509669 5.422877 3.846240 3.162820 16 C 2.998201 4.214241 4.555166 2.675460 3.441957 17 H 3.885874 5.180161 5.481617 3.402921 4.179227 18 C 3.131338 3.523437 3.315932 2.781869 4.102917 19 H 3.368145 3.401904 2.760005 2.839180 4.435900 20 H 4.197859 4.590665 4.344661 3.825815 5.122185 21 C 2.696517 2.920719 3.269972 3.119274 3.510380 22 H 2.789933 2.442772 2.710327 3.358362 3.636331 23 H 3.710110 3.915247 4.305686 4.184963 4.401300 6 7 8 9 10 6 H 0.000000 7 H 1.861735 0.000000 8 H 3.930740 3.789848 0.000000 9 O 2.083901 2.068767 2.052557 0.000000 10 C 3.619270 4.526969 3.560563 3.647164 0.000000 11 H 4.094139 4.856163 4.365015 4.384255 1.090943 12 C 3.698616 4.661072 2.466247 2.811806 2.692931 13 H 4.151968 4.975986 2.550029 2.963028 3.761218 14 C 4.701863 5.494059 3.371962 4.171815 1.458037 15 H 5.674100 6.344054 4.100699 5.122962 2.203194 16 C 4.724853 5.538958 2.825470 3.821321 2.403196 17 H 5.710382 6.412314 3.225563 4.578429 3.418420 18 C 2.921123 4.389091 3.538701 2.989023 2.539637 19 H 2.201005 3.740875 3.637546 2.498555 3.278857 20 H 3.802781 5.397733 4.472103 4.006230 3.303189 21 C 2.892775 4.341373 4.055906 3.495153 1.514937 22 H 2.164816 3.688802 4.405829 3.371668 2.153123 23 H 3.793193 5.355031 5.068683 4.578983 2.148417 11 12 13 14 15 11 H 0.000000 12 C 3.781579 0.000000 13 H 4.844640 1.083423 0.000000 14 C 2.195415 2.396640 3.369677 0.000000 15 H 2.506625 3.411560 4.309989 1.083762 0.000000 16 C 3.379006 1.445077 2.193508 1.356431 2.149944 17 H 4.315638 2.193458 2.518445 2.147501 2.536442 18 C 3.517788 1.505129 2.210529 2.915288 3.975091 19 H 4.169170 2.146976 2.490570 3.855905 4.934420 20 H 4.228084 2.140040 2.605832 3.477547 4.446527 21 C 2.206966 2.533163 3.511289 2.525479 3.440629 22 H 2.502568 3.304622 4.177697 3.438837 4.310013 23 H 2.568628 3.262327 4.213322 2.950814 3.682531 16 17 18 19 20 16 C 0.000000 17 H 1.085650 0.000000 18 C 2.528459 3.451346 0.000000 19 H 3.428123 4.308858 1.109016 0.000000 20 H 2.988974 3.734594 1.109502 1.769329 0.000000 21 C 2.908078 3.971617 1.542644 2.188120 2.184543 22 H 3.869194 4.950127 2.189218 2.308858 2.889460 23 H 3.431413 4.402259 2.183941 2.916492 2.296047 21 22 23 21 C 0.000000 22 H 1.108315 0.000000 23 H 1.108276 1.768485 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 -0.583335 0.792280 -0.910306 2 8 0 -1.723720 1.144729 -0.135593 3 6 0 -2.316600 -0.068212 0.380471 4 6 0 -0.586079 -0.671875 -1.034357 5 1 0 -0.486898 1.476459 -1.744572 6 1 0 -2.097516 -0.151775 1.453192 7 1 0 -3.379977 -0.066270 0.106329 8 1 0 -0.404651 -1.252770 -1.919157 9 8 0 -1.683609 -1.172596 -0.315777 10 6 0 0.923359 1.338792 0.129697 11 1 0 0.790564 2.421474 0.111791 12 6 0 1.101218 -1.346472 0.031728 13 1 0 1.001610 -2.412235 -0.135701 14 6 0 1.994913 0.762448 -0.673717 15 1 0 2.636901 1.415743 -1.253023 16 6 0 2.070571 -0.590775 -0.728223 17 1 0 2.771063 -1.114377 -1.371486 18 6 0 0.738672 -0.849423 1.405378 19 1 0 -0.231426 -1.289346 1.714078 20 1 0 1.486340 -1.226226 2.133392 21 6 0 0.669954 0.690113 1.475073 22 1 0 -0.318516 1.013362 1.858217 23 1 0 1.415099 1.067647 2.203430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9037973 1.1107731 1.0366385 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9148757071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Exo\MOsExoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999688 -0.022264 0.007646 -0.008333 Ang= -2.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.244930427628E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9993 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 0.044740233 0.016459841 0.028559105 2 8 -0.001609731 0.000029064 -0.000727708 3 6 -0.000630812 0.000032553 -0.001249161 4 6 0.042828650 -0.017103747 0.027783634 5 1 -0.003387358 -0.001322142 -0.002115254 6 1 -0.000066751 -0.000024218 0.000078023 7 1 -0.000094635 0.000005763 0.000022987 8 1 -0.001599181 0.000912680 -0.001797924 9 8 -0.001501731 -0.000228833 -0.000262409 10 6 -0.047968930 -0.016614317 -0.029917057 11 1 0.002460207 0.000845675 0.001493151 12 6 -0.046718924 0.017489225 -0.028734425 13 1 0.001370766 -0.001004270 0.000779984 14 6 0.003376619 0.001973923 0.000655137 15 1 0.000024058 0.000220092 0.000491641 16 6 0.002762951 -0.001558825 0.000137515 17 1 0.000150052 -0.000236882 0.000558420 18 6 0.002455365 -0.000648613 0.002078849 19 1 0.000096758 -0.000428386 -0.000106515 20 1 -0.000133045 0.000327535 0.000117192 21 6 0.003120744 0.000800865 0.002029103 22 1 0.000227819 0.000359587 0.000243579 23 1 0.000096878 -0.000286569 -0.000117865 ------------------------------------------------------------------- Cartesian Forces: Max 0.047968930 RMS 0.013657307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048287697 RMS 0.005513663 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 --- -0.02483 0.00152 0.00250 0.00318 0.00381 Eigenvalues --- 0.01085 0.01298 0.01684 0.01699 0.02121 Eigenvalues --- 0.02328 0.02503 0.02953 0.02995 0.03142 Eigenvalues --- 0.03342 0.03656 0.03974 0.04184 0.04212 Eigenvalues --- 0.04790 0.05622 0.05703 0.06176 0.06472 Eigenvalues --- 0.06731 0.06835 0.07034 0.07114 0.07730 Eigenvalues --- 0.08516 0.08636 0.09021 0.09105 0.10084 Eigenvalues --- 0.10121 0.10455 0.12525 0.14814 0.19386 Eigenvalues --- 0.23596 0.24142 0.24257 0.25133 0.25254 Eigenvalues --- 0.25281 0.25863 0.26173 0.26303 0.26520 Eigenvalues --- 0.26894 0.27452 0.28945 0.31615 0.31785 Eigenvalues --- 0.32018 0.33104 0.33306 0.34703 0.35685 Eigenvalues --- 0.43251 0.46385 0.62339 Eigenvectors required to have negative eigenvalues: R11 R4 D4 D60 D29 1 -0.62850 -0.41867 -0.17106 -0.15649 0.15008 D59 D69 D8 D10 D44 1 -0.14399 0.13890 0.13744 -0.12918 0.12827 RFO step: Lambda0=4.560478707D-02 Lambda=-2.00750564D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.03235767 RMS(Int)= 0.00314104 Iteration 2 RMS(Cart)= 0.00470801 RMS(Int)= 0.00104166 Iteration 3 RMS(Cart)= 0.00000542 RMS(Int)= 0.00104165 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68905 0.00088 0.00000 0.00766 0.00764 2.69669 R2 2.77677 0.00463 0.00000 -0.03040 -0.03059 2.74618 R3 2.04702 0.00060 0.00000 0.00061 0.00061 2.04763 R4 3.61052 -0.04740 0.00000 -0.03327 -0.03281 3.57771 R5 2.73133 0.00006 0.00000 -0.00087 -0.00138 2.72994 R6 2.07501 0.00006 0.00000 -0.00006 -0.00006 2.07495 R7 2.07520 0.00009 0.00000 -0.00024 -0.00024 2.07496 R8 2.74180 -0.00003 0.00000 0.00699 0.00660 2.74840 R9 2.02935 0.00068 0.00000 -0.01146 -0.01146 2.01789 R10 2.65347 0.00103 0.00000 -0.01724 -0.01689 2.63658 R11 3.98127 -0.04829 0.00000 0.23276 0.23181 4.21308 R12 2.06158 0.00050 0.00000 0.00358 0.00358 2.06516 R13 2.75529 0.00036 0.00000 -0.01960 -0.01935 2.73594 R14 2.86282 0.00069 0.00000 -0.00106 -0.00159 2.86123 R15 2.04737 0.00075 0.00000 -0.00466 -0.00466 2.04271 R16 2.73080 0.00025 0.00000 -0.03772 -0.03731 2.69349 R17 2.84428 0.00049 0.00000 -0.01327 -0.01258 2.83170 R18 2.04801 -0.00014 0.00000 0.00037 0.00037 2.04838 R19 2.56328 -0.00103 0.00000 0.01307 0.01376 2.57704 R20 2.05158 -0.00011 0.00000 0.00337 0.00337 2.05495 R21 2.09574 0.00004 0.00000 0.00147 0.00147 2.09721 R22 2.09665 -0.00012 0.00000 0.00277 0.00277 2.09943 R23 2.91518 -0.00125 0.00000 -0.00204 -0.00188 2.91330 R24 2.09441 0.00000 0.00000 0.00075 0.00075 2.09516 R25 2.09434 -0.00011 0.00000 0.00075 0.00075 2.09509 A1 1.86634 -0.00097 0.00000 -0.00165 -0.00101 1.86534 A2 1.91156 -0.00019 0.00000 0.00470 0.00405 1.91561 A3 1.83878 0.00052 0.00000 -0.01066 -0.01063 1.82815 A4 2.17062 -0.00141 0.00000 0.02257 0.02260 2.19322 A5 1.90969 0.00211 0.00000 0.01695 0.01629 1.92599 A6 1.73995 0.00046 0.00000 -0.03845 -0.03841 1.70154 A7 1.89153 0.00071 0.00000 -0.00358 -0.00380 1.88773 A8 1.90798 0.00030 0.00000 0.00124 0.00144 1.90943 A9 1.88241 -0.00042 0.00000 0.00235 0.00239 1.88479 A10 1.86343 0.00035 0.00000 -0.00118 -0.00173 1.86170 A11 2.02330 -0.00006 0.00000 0.00102 0.00101 2.02432 A12 1.90057 0.00031 0.00000 -0.00432 -0.00420 1.89638 A13 1.87970 -0.00046 0.00000 0.00074 0.00086 1.88056 A14 2.22464 -0.00096 0.00000 0.06367 0.05894 2.28358 A15 1.88976 -0.00084 0.00000 0.01554 0.01409 1.90385 A16 1.84922 0.00280 0.00000 -0.02064 -0.02087 1.82835 A17 1.93993 0.00018 0.00000 0.02213 0.01633 1.95625 A18 1.67942 -0.00063 0.00000 -0.09643 -0.09315 1.58627 A19 1.82642 0.00006 0.00000 -0.02452 -0.02407 1.80235 A20 1.89141 0.00058 0.00000 -0.00384 -0.00317 1.88824 A21 1.75071 0.00235 0.00000 -0.02478 -0.02548 1.72523 A22 1.73813 -0.00023 0.00000 -0.01068 -0.01008 1.72805 A23 1.80187 0.00014 0.00000 -0.00521 -0.00434 1.79752 A24 2.06316 -0.00112 0.00000 0.00633 0.00644 2.06960 A25 2.00332 -0.00100 0.00000 -0.00355 -0.00342 1.99990 A26 2.02977 0.00070 0.00000 0.02283 0.02124 2.05100 A27 1.73468 0.00183 0.00000 -0.03190 -0.03159 1.70309 A28 1.67465 -0.00025 0.00000 -0.05811 -0.05691 1.61775 A29 1.73469 0.00013 0.00000 -0.05604 -0.05481 1.67988 A30 2.08843 -0.00094 0.00000 0.01833 0.01449 2.10292 A31 2.03057 -0.00075 0.00000 0.00994 0.00570 2.03627 A32 2.05876 0.00087 0.00000 0.04224 0.03807 2.09684 A33 2.08473 0.00033 0.00000 0.00404 0.00393 2.08866 A34 2.04596 -0.00129 0.00000 0.00470 0.00437 2.05033 A35 2.14940 0.00087 0.00000 -0.01142 -0.01153 2.13787 A36 2.05236 -0.00114 0.00000 0.01124 0.01109 2.06345 A37 2.08541 0.00027 0.00000 0.00390 0.00372 2.08913 A38 2.14236 0.00079 0.00000 -0.01740 -0.01749 2.12487 A39 1.91107 0.00019 0.00000 0.00295 0.00262 1.91369 A40 1.90114 0.00045 0.00000 -0.00537 -0.00532 1.89582 A41 1.96225 -0.00108 0.00000 0.00723 0.00767 1.96992 A42 1.84637 -0.00021 0.00000 -0.00315 -0.00308 1.84330 A43 1.92233 -0.00044 0.00000 -0.00098 -0.00105 1.92128 A44 1.91697 0.00116 0.00000 -0.00137 -0.00159 1.91538 A45 1.96032 -0.00114 0.00000 0.00479 0.00396 1.96429 A46 1.90848 0.00026 0.00000 0.00044 0.00086 1.90934 A47 1.90214 0.00046 0.00000 -0.00176 -0.00168 1.90046 A48 1.92455 -0.00053 0.00000 0.00003 0.00042 1.92496 A49 1.91740 0.00126 0.00000 0.00008 0.00018 1.91758 A50 1.84741 -0.00023 0.00000 -0.00414 -0.00427 1.84314 D1 0.14254 0.00053 0.00000 0.00657 0.00663 0.14917 D2 2.53759 -0.00236 0.00000 0.03950 0.04002 2.57761 D3 -1.88829 -0.00168 0.00000 -0.00694 -0.00642 -1.89471 D4 2.36339 -0.00225 0.00000 0.11720 0.11959 2.48298 D5 -0.02830 -0.00008 0.00000 -0.02919 -0.02953 -0.05783 D6 -1.97956 -0.00110 0.00000 0.00166 0.00163 -1.97793 D7 0.10917 0.00048 0.00000 0.09040 0.09221 0.20138 D8 -2.28252 0.00265 0.00000 -0.05599 -0.05691 -2.33943 D9 2.04941 0.00163 0.00000 -0.02514 -0.02576 2.02365 D10 -1.93660 -0.00112 0.00000 0.11215 0.11458 -1.82202 D11 1.95489 0.00105 0.00000 -0.03424 -0.03454 1.92035 D12 0.00363 0.00003 0.00000 -0.00339 -0.00338 0.00025 D13 -1.15662 0.00014 0.00000 0.00761 0.00775 -1.14888 D14 3.01126 0.00068 0.00000 0.01188 0.01140 3.02266 D15 0.91536 -0.00003 0.00000 -0.00710 -0.00637 0.90899 D16 3.12557 0.00002 0.00000 0.00714 0.00693 3.13250 D17 1.01027 0.00056 0.00000 0.01140 0.01058 1.02085 D18 -1.08564 -0.00015 0.00000 -0.00757 -0.00718 -1.09282 D19 0.82405 0.00027 0.00000 -0.00493 -0.00459 0.81945 D20 -1.29125 0.00081 0.00000 -0.00066 -0.00094 -1.29219 D21 2.89603 0.00010 0.00000 -0.01963 -0.01870 2.87732 D22 1.85234 -0.00016 0.00000 0.01328 0.01324 1.86558 D23 -2.21696 -0.00032 0.00000 0.01699 0.01710 -2.19986 D24 -0.20098 -0.00088 0.00000 0.01840 0.01840 -0.18258 D25 0.18304 0.00078 0.00000 -0.03667 -0.03649 0.14655 D26 -1.87515 0.00007 0.00000 -0.03522 -0.03507 -1.91021 D27 2.20084 0.00024 0.00000 -0.03418 -0.03417 2.16667 D28 -0.09654 -0.00037 0.00000 0.04049 0.04074 -0.05581 D29 -2.61932 0.00186 0.00000 -0.10008 -0.09835 -2.71768 D30 1.86997 0.00248 0.00000 0.01217 0.01167 1.88164 D31 -3.13211 0.00004 0.00000 -0.00317 -0.00374 -3.13586 D32 -1.01271 -0.00059 0.00000 -0.00623 -0.00707 -1.01978 D33 1.07594 0.00028 0.00000 0.01101 0.01121 1.08715 D34 -0.83044 -0.00021 0.00000 0.01307 0.01369 -0.81675 D35 1.28897 -0.00083 0.00000 0.01001 0.01036 1.29933 D36 -2.90557 0.00003 0.00000 0.02726 0.02865 -2.87693 D37 1.15585 -0.00021 0.00000 -0.00140 -0.00118 1.15467 D38 -3.00794 -0.00084 0.00000 -0.00446 -0.00451 -3.01244 D39 -0.91929 0.00002 0.00000 0.01278 0.01378 -0.90551 D40 1.88665 0.00126 0.00000 -0.07718 -0.07753 1.80912 D41 -1.17326 0.00237 0.00000 -0.04114 -0.04168 -1.21494 D42 0.01477 -0.00101 0.00000 -0.04341 -0.04333 -0.02856 D43 -3.04514 0.00011 0.00000 -0.00737 -0.00748 -3.05262 D44 -2.47611 0.00153 0.00000 -0.08134 -0.08108 -2.55719 D45 0.74716 0.00265 0.00000 -0.04530 -0.04522 0.70194 D46 1.15722 -0.00257 0.00000 0.03162 0.03213 1.18935 D47 -0.98523 -0.00130 0.00000 0.02801 0.02827 -0.95697 D48 -2.99709 -0.00141 0.00000 0.03367 0.03381 -2.96328 D49 3.04437 -0.00014 0.00000 -0.00175 -0.00131 3.04306 D50 0.90191 0.00114 0.00000 -0.00537 -0.00517 0.89674 D51 -1.10994 0.00102 0.00000 0.00029 0.00036 -1.10957 D52 -0.72574 -0.00266 0.00000 0.03811 0.03815 -0.68758 D53 -2.86819 -0.00139 0.00000 0.03450 0.03429 -2.83390 D54 1.40314 -0.00151 0.00000 0.04016 0.03983 1.44297 D55 1.11022 -0.00223 0.00000 0.00092 0.00043 1.11065 D56 -1.94979 -0.00122 0.00000 0.03192 0.03169 -1.91810 D57 2.93175 -0.00046 0.00000 -0.06773 -0.06840 2.86335 D58 -0.12826 0.00054 0.00000 -0.03673 -0.03714 -0.16540 D59 -0.70403 -0.00244 0.00000 0.08895 0.08997 -0.61406 D60 2.51915 -0.00143 0.00000 0.11995 0.12122 2.64037 D61 1.01950 0.00117 0.00000 0.00457 0.00519 1.02469 D62 3.03097 0.00127 0.00000 -0.00054 0.00001 3.03099 D63 -1.12329 0.00234 0.00000 -0.00126 -0.00068 -1.12398 D64 -0.82098 -0.00079 0.00000 0.06978 0.06994 -0.75104 D65 1.19050 -0.00069 0.00000 0.06467 0.06476 1.25526 D66 -2.96377 0.00038 0.00000 0.06395 0.06406 -2.89971 D67 2.79854 0.00119 0.00000 -0.08371 -0.08459 2.71395 D68 -1.47317 0.00129 0.00000 -0.08882 -0.08977 -1.56294 D69 0.65575 0.00236 0.00000 -0.08954 -0.09047 0.56528 D70 -0.01936 -0.00012 0.00000 -0.02149 -0.02102 -0.04039 D71 3.03779 -0.00119 0.00000 -0.05244 -0.05185 2.98593 D72 -3.07599 0.00107 0.00000 0.01518 0.01511 -3.06089 D73 -0.01884 0.00000 0.00000 -0.01578 -0.01572 -0.03457 D74 0.04424 0.00014 0.00000 0.02899 0.02854 0.07277 D75 2.17761 -0.00071 0.00000 0.03291 0.03271 2.21032 D76 -2.07594 -0.00056 0.00000 0.02794 0.02787 -2.04807 D77 -2.09220 0.00096 0.00000 0.02087 0.02053 -2.07167 D78 0.04117 0.00012 0.00000 0.02478 0.02470 0.06587 D79 2.07080 0.00026 0.00000 0.01982 0.01987 2.09067 D80 2.16415 0.00079 0.00000 0.02606 0.02579 2.18994 D81 -1.98567 -0.00005 0.00000 0.02997 0.02997 -1.95570 D82 0.04397 0.00010 0.00000 0.02501 0.02513 0.06910 Item Value Threshold Converged? Maximum Force 0.048288 0.000450 NO RMS Force 0.005514 0.000300 NO Maximum Displacement 0.146792 0.001800 NO RMS Displacement 0.032461 0.001200 NO Predicted change in Energy= 1.210540D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488514 1.638369 0.002710 2 8 0 -2.601277 2.057514 0.791683 3 6 0 -3.220471 0.881357 1.357539 4 6 0 -1.551091 0.188773 -0.078484 5 1 0 -1.358815 2.313006 -0.835232 6 1 0 -2.991993 0.829149 2.430254 7 1 0 -4.285985 0.898432 1.092890 8 1 0 -1.328670 -0.475734 -0.884214 9 8 0 -2.617968 -0.265898 0.697199 10 6 0 0.033455 2.177342 0.991391 11 1 0 -0.098499 3.260216 0.926098 12 6 0 0.238252 -0.520784 1.046372 13 1 0 0.081763 -1.581473 0.908824 14 6 0 1.060883 1.554859 0.183294 15 1 0 1.658439 2.162583 -0.486451 16 6 0 1.136353 0.193349 0.200794 17 1 0 1.781514 -0.352768 -0.483335 18 6 0 -0.164113 0.052212 2.371209 19 1 0 -1.144720 -0.367878 2.677113 20 1 0 0.560773 -0.289753 3.140527 21 6 0 -0.227352 1.592546 2.363426 22 1 0 -1.214959 1.938690 2.729572 23 1 0 0.515768 2.003787 3.076032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427026 0.000000 3 C 2.325576 1.444624 0.000000 4 C 1.453216 2.313498 2.308390 0.000000 5 H 1.083561 2.062969 3.213040 2.263184 0.000000 6 H 2.967870 2.084815 1.098018 2.963114 3.941129 7 H 3.092223 2.066987 1.098021 3.058656 3.779815 8 H 2.298177 3.293251 3.232038 1.067821 2.789332 9 O 2.320391 2.325392 1.454391 1.395219 3.253392 10 C 1.893243 2.645006 3.521601 2.758592 2.300733 11 H 2.327052 2.780010 3.948648 3.543017 2.363871 12 C 2.955146 3.843880 3.745075 2.229466 3.757847 13 H 3.695158 4.522682 4.143866 2.602837 4.503772 14 C 2.557148 3.746227 4.490262 2.959244 2.732602 15 H 3.227599 4.448579 5.370811 3.789914 3.041068 16 C 3.002873 4.218310 4.559971 2.701921 3.433971 17 H 3.859268 5.161781 5.470990 3.400504 4.134228 18 C 3.143202 3.529293 3.325107 2.818396 4.101190 19 H 3.360901 3.399843 2.758733 2.840478 4.423748 20 H 4.214633 4.585335 4.341469 3.879561 5.125020 21 C 2.676864 2.884803 3.236720 3.112200 3.468527 22 H 2.756955 2.385668 2.650001 3.325714 3.587288 23 H 3.687272 3.864855 4.262927 4.185350 4.348294 6 7 8 9 10 6 H 0.000000 7 H 1.862192 0.000000 8 H 3.931292 3.813526 0.000000 9 O 2.083866 2.072321 2.051144 0.000000 10 C 3.611271 4.505937 3.523080 3.617459 0.000000 11 H 4.067539 4.810497 4.329881 4.339769 1.092836 12 C 3.764562 4.741841 2.486853 2.888751 2.706446 13 H 4.192114 5.026035 2.535146 3.010659 3.760032 14 C 4.690553 5.463264 3.312528 4.136810 1.447797 15 H 5.649047 6.279218 4.005216 5.058281 2.196546 16 C 4.734762 5.540282 2.775113 3.814742 2.403676 17 H 5.715968 6.392537 3.138322 4.555946 3.410570 18 C 2.933262 4.397729 3.497528 2.987459 2.541478 19 H 2.215001 3.739098 3.567706 2.470004 3.272293 20 H 3.791910 5.394040 4.450071 4.009342 3.314123 21 C 2.868881 4.309125 4.004728 3.456178 1.514095 22 H 2.116252 3.632089 4.347623 3.310465 2.153314 23 H 3.755155 5.311449 5.023298 4.542093 2.146735 11 12 13 14 15 11 H 0.000000 12 C 3.797871 0.000000 13 H 4.845074 1.080958 0.000000 14 C 2.191841 2.393725 3.364766 0.000000 15 H 2.507375 3.401020 4.295423 1.083956 0.000000 16 C 3.384759 1.425333 2.182535 1.363712 2.150061 17 H 4.309826 2.179424 2.517335 2.145401 2.518362 18 C 3.519082 1.498471 2.206343 2.923275 3.992691 19 H 4.162174 2.143667 2.470611 3.844572 4.926365 20 H 4.235636 2.131404 2.622688 3.521070 4.513734 21 C 2.205365 2.533295 3.505113 2.532577 3.464528 22 H 2.499086 3.315719 4.169910 3.436614 4.318489 23 H 2.564791 3.251153 4.211797 2.977687 3.744623 16 17 18 19 20 16 C 0.000000 17 H 1.087432 0.000000 18 C 2.534133 3.478202 0.000000 19 H 3.413272 4.307146 1.109795 0.000000 20 H 3.034256 3.824468 1.110968 1.769057 0.000000 21 C 2.914519 3.990468 1.541652 2.187059 2.183593 22 H 3.869056 4.955037 2.188950 2.308233 2.878900 23 H 3.453955 4.452478 2.183497 2.922525 2.294888 21 22 23 21 C 0.000000 22 H 1.108713 0.000000 23 H 1.108672 1.766263 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 -0.593133 0.839694 -0.861703 2 8 0 -1.739021 1.124771 -0.060408 3 6 0 -2.315945 -0.130200 0.362849 4 6 0 -0.589000 -0.594357 -1.096905 5 1 0 -0.477216 1.604622 -1.620355 6 1 0 -2.106696 -0.286582 1.429340 7 1 0 -3.375688 -0.130338 0.075456 8 1 0 -0.321043 -1.159231 -1.962560 9 8 0 -1.649597 -1.173968 -0.399896 10 6 0 0.883199 1.334513 0.215314 11 1 0 0.704127 2.411590 0.261430 12 6 0 1.207686 -1.342973 -0.009700 13 1 0 1.101695 -2.388671 -0.262189 14 6 0 1.953356 0.845848 -0.628539 15 1 0 2.536229 1.546276 -1.215581 16 6 0 2.089460 -0.505340 -0.752950 17 1 0 2.771922 -0.947589 -1.474871 18 6 0 0.753803 -0.931930 1.357943 19 1 0 -0.212853 -1.423498 1.593700 20 1 0 1.477883 -1.322755 2.104412 21 6 0 0.621700 0.596388 1.511183 22 1 0 -0.387513 0.859289 1.887503 23 1 0 1.331332 0.960615 2.281192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8977325 1.1110948 1.0385586 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.0699875193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Exo\MOsExoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999427 -0.031840 0.002639 -0.011166 Ang= -3.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131107740245E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9997 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 0.034495219 0.010971201 0.021830194 2 8 -0.001820935 0.000286835 -0.001032593 3 6 -0.001006882 0.000076348 -0.001582836 4 6 0.029980829 -0.010636438 0.020556139 5 1 -0.005116555 -0.001697978 -0.003088793 6 1 -0.000083340 -0.000040827 0.000099429 7 1 -0.000160923 -0.000013183 0.000048042 8 1 -0.001028961 0.000694350 -0.002643969 9 8 -0.002307790 -0.000719351 0.000114390 10 6 -0.037597956 -0.013522377 -0.025205831 11 1 0.003735093 0.001175397 0.002284449 12 6 -0.035518880 0.013862858 -0.023607494 13 1 0.002284061 -0.002020956 0.001324772 14 6 0.003424898 0.005883250 0.002202984 15 1 0.000130996 0.000319261 0.000816213 16 6 0.002561726 -0.004738273 0.000847898 17 1 0.000391057 -0.000315761 0.000897694 18 6 0.002980884 -0.000660740 0.003360315 19 1 0.000075148 -0.000524829 -0.000230298 20 1 -0.000261064 0.000456278 0.000150259 21 6 0.004108300 0.001139331 0.002712924 22 1 0.000386157 0.000450251 0.000483745 23 1 0.000348916 -0.000424649 -0.000337633 ------------------------------------------------------------------- Cartesian Forces: Max 0.037597956 RMS 0.010555206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032714931 RMS 0.003817712 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 --- -0.03980 0.00211 0.00263 0.00320 0.00500 Eigenvalues --- 0.01085 0.01321 0.01689 0.01706 0.02113 Eigenvalues --- 0.02321 0.02491 0.02948 0.02994 0.03140 Eigenvalues --- 0.03336 0.03645 0.04012 0.04123 0.04191 Eigenvalues --- 0.04758 0.05637 0.05710 0.06154 0.06478 Eigenvalues --- 0.06716 0.06827 0.07022 0.07085 0.07719 Eigenvalues --- 0.08583 0.08717 0.09022 0.09110 0.10055 Eigenvalues --- 0.10094 0.10427 0.12463 0.14782 0.19322 Eigenvalues --- 0.23593 0.24126 0.24253 0.25133 0.25253 Eigenvalues --- 0.25281 0.25860 0.26171 0.26295 0.26506 Eigenvalues --- 0.26888 0.27446 0.28935 0.31604 0.31767 Eigenvalues --- 0.32006 0.33044 0.33269 0.34647 0.35655 Eigenvalues --- 0.43194 0.46373 0.62227 Eigenvectors required to have negative eigenvalues: R11 R4 D4 D60 D29 1 0.62526 0.42843 0.18579 0.15578 -0.15118 D10 D59 D69 D8 D68 1 0.14911 0.14875 -0.14249 -0.13407 -0.12270 RFO step: Lambda0=2.576050453D-02 Lambda=-1.06567910D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.02664089 RMS(Int)= 0.00381655 Iteration 2 RMS(Cart)= 0.00613166 RMS(Int)= 0.00090220 Iteration 3 RMS(Cart)= 0.00000801 RMS(Int)= 0.00090218 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69669 0.00109 0.00000 0.01147 0.01145 2.70813 R2 2.74618 0.00299 0.00000 -0.03361 -0.03383 2.71236 R3 2.04763 0.00072 0.00000 0.00443 0.00443 2.05206 R4 3.57771 -0.03167 0.00000 -0.04943 -0.04895 3.52876 R5 2.72994 0.00017 0.00000 -0.00199 -0.00244 2.72750 R6 2.07495 0.00008 0.00000 0.00009 0.00009 2.07504 R7 2.07496 0.00014 0.00000 -0.00007 -0.00007 2.07489 R8 2.74840 -0.00002 0.00000 0.00775 0.00741 2.75581 R9 2.01789 0.00135 0.00000 -0.00678 -0.00678 2.01111 R10 2.63658 0.00198 0.00000 -0.01499 -0.01469 2.62189 R11 4.21308 -0.03271 0.00000 0.24545 0.24450 4.45758 R12 2.06516 0.00058 0.00000 0.00601 0.00601 2.07117 R13 2.73594 -0.00094 0.00000 -0.02121 -0.02071 2.71523 R14 2.86123 0.00138 0.00000 0.00538 0.00496 2.86619 R15 2.04271 0.00148 0.00000 0.00027 0.00027 2.04299 R16 2.69349 -0.00074 0.00000 -0.04136 -0.04116 2.65233 R17 2.83170 0.00135 0.00000 -0.00636 -0.00580 2.82590 R18 2.04838 -0.00025 0.00000 -0.00135 -0.00135 2.04703 R19 2.57704 0.00201 0.00000 0.02201 0.02273 2.59977 R20 2.05495 -0.00017 0.00000 0.00257 0.00257 2.05752 R21 2.09721 0.00007 0.00000 0.00058 0.00058 2.09779 R22 2.09943 -0.00021 0.00000 0.00176 0.00176 2.10119 R23 2.91330 -0.00054 0.00000 -0.00122 -0.00108 2.91222 R24 2.09516 -0.00004 0.00000 -0.00076 -0.00076 2.09441 R25 2.09509 -0.00014 0.00000 0.00027 0.00027 2.09535 A1 1.86534 -0.00079 0.00000 -0.00272 -0.00217 1.86316 A2 1.91561 -0.00056 0.00000 -0.00736 -0.00748 1.90813 A3 1.82815 0.00118 0.00000 0.00100 0.00108 1.82923 A4 2.19322 -0.00171 0.00000 0.00214 0.00213 2.19535 A5 1.92599 0.00114 0.00000 0.01484 0.01416 1.94014 A6 1.70154 0.00155 0.00000 -0.00711 -0.00711 1.69443 A7 1.88773 0.00074 0.00000 -0.00368 -0.00393 1.88380 A8 1.90943 0.00024 0.00000 0.00138 0.00165 1.91107 A9 1.88479 -0.00024 0.00000 0.00320 0.00316 1.88795 A10 1.86170 0.00021 0.00000 -0.00094 -0.00148 1.86022 A11 2.02432 -0.00009 0.00000 0.00055 0.00053 2.02485 A12 1.89638 0.00026 0.00000 -0.00540 -0.00526 1.89112 A13 1.88056 -0.00035 0.00000 0.00110 0.00121 1.88177 A14 2.28358 -0.00088 0.00000 0.04908 0.04339 2.32697 A15 1.90385 -0.00059 0.00000 0.01673 0.01536 1.91921 A16 1.82835 0.00234 0.00000 -0.02006 -0.02013 1.80823 A17 1.95625 0.00021 0.00000 0.01416 0.00905 1.96531 A18 1.58627 -0.00058 0.00000 -0.10008 -0.09705 1.48922 A19 1.80235 0.00046 0.00000 -0.01738 -0.01694 1.78542 A20 1.88824 0.00029 0.00000 -0.00549 -0.00500 1.88324 A21 1.72523 0.00238 0.00000 -0.00437 -0.00492 1.72031 A22 1.72805 0.00057 0.00000 0.00943 0.00983 1.73788 A23 1.79752 0.00056 0.00000 0.00762 0.00818 1.80570 A24 2.06960 -0.00114 0.00000 -0.00008 0.00023 2.06983 A25 1.99990 -0.00082 0.00000 -0.01230 -0.01188 1.98802 A26 2.05100 -0.00011 0.00000 0.00478 0.00367 2.05468 A27 1.70309 0.00178 0.00000 -0.01017 -0.01024 1.69285 A28 1.61775 0.00031 0.00000 -0.04830 -0.04767 1.57008 A29 1.67988 0.00044 0.00000 -0.05432 -0.05340 1.62648 A30 2.10292 -0.00067 0.00000 0.01020 0.00847 2.11139 A31 2.03627 -0.00036 0.00000 -0.00112 -0.00352 2.03275 A32 2.09684 0.00022 0.00000 0.02802 0.02471 2.12155 A33 2.08866 0.00009 0.00000 0.00571 0.00541 2.09407 A34 2.05033 -0.00107 0.00000 0.00169 0.00189 2.05222 A35 2.13787 0.00088 0.00000 -0.01056 -0.01081 2.12707 A36 2.06345 -0.00085 0.00000 0.01144 0.01138 2.07482 A37 2.08913 0.00003 0.00000 0.00474 0.00470 2.09383 A38 2.12487 0.00076 0.00000 -0.01772 -0.01772 2.10716 A39 1.91369 0.00012 0.00000 0.00239 0.00208 1.91578 A40 1.89582 0.00040 0.00000 -0.00584 -0.00588 1.88994 A41 1.96992 -0.00089 0.00000 0.00532 0.00584 1.97576 A42 1.84330 -0.00017 0.00000 -0.00126 -0.00117 1.84212 A43 1.92128 -0.00022 0.00000 0.00242 0.00229 1.92357 A44 1.91538 0.00082 0.00000 -0.00359 -0.00380 1.91158 A45 1.96429 -0.00060 0.00000 0.00347 0.00300 1.96728 A46 1.90934 0.00011 0.00000 0.00276 0.00299 1.91233 A47 1.90046 0.00028 0.00000 -0.00480 -0.00476 1.89570 A48 1.92496 -0.00051 0.00000 0.00209 0.00232 1.92728 A49 1.91758 0.00089 0.00000 -0.00146 -0.00143 1.91615 A50 1.84314 -0.00013 0.00000 -0.00252 -0.00259 1.84056 D1 0.14917 0.00049 0.00000 0.00710 0.00708 0.15625 D2 2.57761 -0.00307 0.00000 0.00114 0.00158 2.57919 D3 -1.89471 -0.00102 0.00000 -0.00904 -0.00858 -1.90329 D4 2.48298 -0.00250 0.00000 0.12553 0.12759 2.61057 D5 -0.05783 -0.00014 0.00000 -0.03291 -0.03313 -0.09096 D6 -1.97793 -0.00151 0.00000 -0.01071 -0.01065 -1.98857 D7 0.20138 0.00108 0.00000 0.13840 0.13995 0.34133 D8 -2.33943 0.00344 0.00000 -0.02004 -0.02077 -2.36020 D9 2.02365 0.00208 0.00000 0.00216 0.00172 2.02537 D10 -1.82202 -0.00098 0.00000 0.13253 0.13469 -1.68734 D11 1.92035 0.00139 0.00000 -0.02591 -0.02603 1.89432 D12 0.00025 0.00002 0.00000 -0.00370 -0.00355 -0.00330 D13 -1.14888 0.00024 0.00000 0.01214 0.01235 -1.13653 D14 3.02266 0.00061 0.00000 0.01082 0.01077 3.03343 D15 0.90899 0.00034 0.00000 -0.00023 0.00037 0.90936 D16 3.13250 0.00000 0.00000 0.00794 0.00770 3.14020 D17 1.02085 0.00037 0.00000 0.00662 0.00612 1.02697 D18 -1.09282 0.00011 0.00000 -0.00443 -0.00428 -1.09710 D19 0.81945 0.00047 0.00000 0.00213 0.00226 0.82171 D20 -1.29219 0.00085 0.00000 0.00082 0.00068 -1.29152 D21 2.87732 0.00058 0.00000 -0.01024 -0.00972 2.86760 D22 1.86558 -0.00016 0.00000 0.01424 0.01421 1.87979 D23 -2.19986 -0.00029 0.00000 0.01805 0.01819 -2.18167 D24 -0.18258 -0.00071 0.00000 0.02041 0.02038 -0.16220 D25 0.14655 0.00052 0.00000 -0.04052 -0.04018 0.10638 D26 -1.91021 -0.00001 0.00000 -0.03884 -0.03861 -1.94883 D27 2.16667 0.00017 0.00000 -0.03675 -0.03667 2.12999 D28 -0.05581 -0.00020 0.00000 0.04559 0.04572 -0.01009 D29 -2.71768 0.00203 0.00000 -0.09377 -0.09167 -2.80935 D30 1.88164 0.00242 0.00000 0.02144 0.02099 1.90263 D31 -3.13586 0.00013 0.00000 -0.00238 -0.00301 -3.13887 D32 -1.01978 -0.00025 0.00000 -0.00227 -0.00328 -1.02307 D33 1.08715 0.00007 0.00000 0.01211 0.01224 1.09938 D34 -0.81675 -0.00041 0.00000 0.00728 0.00812 -0.80862 D35 1.29933 -0.00079 0.00000 0.00739 0.00785 1.30717 D36 -2.87693 -0.00047 0.00000 0.02177 0.02337 -2.85356 D37 1.15467 -0.00029 0.00000 -0.00639 -0.00608 1.14859 D38 -3.01244 -0.00067 0.00000 -0.00627 -0.00635 -3.01880 D39 -0.90551 -0.00035 0.00000 0.00811 0.00917 -0.89635 D40 1.80912 0.00124 0.00000 -0.06341 -0.06382 1.74530 D41 -1.21494 0.00212 0.00000 -0.03339 -0.03397 -1.24891 D42 -0.02856 -0.00156 0.00000 -0.06396 -0.06407 -0.09264 D43 -3.05262 -0.00068 0.00000 -0.03395 -0.03423 -3.08685 D44 -2.55719 0.00221 0.00000 -0.04694 -0.04668 -2.60386 D45 0.70194 0.00309 0.00000 -0.01693 -0.01683 0.68511 D46 1.18935 -0.00215 0.00000 0.02624 0.02673 1.21608 D47 -0.95697 -0.00117 0.00000 0.01917 0.01948 -0.93749 D48 -2.96328 -0.00122 0.00000 0.02331 0.02355 -2.93973 D49 3.04306 0.00061 0.00000 0.02072 0.02097 3.06403 D50 0.89674 0.00159 0.00000 0.01365 0.01372 0.91046 D51 -1.10957 0.00153 0.00000 0.01779 0.01779 -1.09178 D52 -0.68758 -0.00313 0.00000 0.00828 0.00823 -0.67935 D53 -2.83390 -0.00215 0.00000 0.00121 0.00098 -2.83292 D54 1.44297 -0.00221 0.00000 0.00535 0.00505 1.44802 D55 1.11065 -0.00188 0.00000 -0.00703 -0.00724 1.10342 D56 -1.91810 -0.00132 0.00000 0.00925 0.00912 -1.90898 D57 2.86335 0.00028 0.00000 -0.04668 -0.04710 2.81626 D58 -0.16540 0.00084 0.00000 -0.03040 -0.03074 -0.19614 D59 -0.61406 -0.00261 0.00000 0.08110 0.08176 -0.53229 D60 2.64037 -0.00205 0.00000 0.09738 0.09812 2.73850 D61 1.02469 0.00101 0.00000 0.00719 0.00779 1.03248 D62 3.03099 0.00110 0.00000 0.00376 0.00428 3.03526 D63 -1.12398 0.00184 0.00000 -0.00142 -0.00087 -1.12485 D64 -0.75104 -0.00117 0.00000 0.04813 0.04801 -0.70303 D65 1.25526 -0.00108 0.00000 0.04469 0.04450 1.29976 D66 -2.89971 -0.00034 0.00000 0.03952 0.03935 -2.86036 D67 2.71395 0.00168 0.00000 -0.07678 -0.07728 2.63667 D68 -1.56294 0.00176 0.00000 -0.08021 -0.08079 -1.64373 D69 0.56528 0.00250 0.00000 -0.08539 -0.08594 0.47934 D70 -0.04039 -0.00032 0.00000 -0.03018 -0.02992 -0.07031 D71 2.98593 -0.00095 0.00000 -0.04523 -0.04486 2.94107 D72 -3.06089 0.00065 0.00000 -0.00046 -0.00066 -3.06155 D73 -0.03457 0.00002 0.00000 -0.01552 -0.01561 -0.05018 D74 0.07277 0.00027 0.00000 0.04168 0.04140 0.11417 D75 2.21032 -0.00037 0.00000 0.04920 0.04909 2.25941 D76 -2.04807 -0.00031 0.00000 0.04650 0.04646 -2.00161 D77 -2.07167 0.00091 0.00000 0.03304 0.03279 -2.03888 D78 0.06587 0.00027 0.00000 0.04056 0.04049 0.10636 D79 2.09067 0.00033 0.00000 0.03786 0.03786 2.12853 D80 2.18994 0.00077 0.00000 0.03526 0.03510 2.22504 D81 -1.95570 0.00012 0.00000 0.04278 0.04280 -1.91290 D82 0.06910 0.00019 0.00000 0.04008 0.04017 0.10927 Item Value Threshold Converged? Maximum Force 0.032715 0.000450 NO RMS Force 0.003818 0.000300 NO Maximum Displacement 0.148954 0.001800 NO RMS Displacement 0.028576 0.001200 NO Predicted change in Energy= 6.987701D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.487858 1.650167 0.007385 2 8 0 -2.599940 2.080500 0.802251 3 6 0 -3.234642 0.906213 1.351263 4 6 0 -1.580502 0.221479 -0.094601 5 1 0 -1.350755 2.338347 -0.821350 6 1 0 -3.021652 0.843420 2.426643 7 1 0 -4.296034 0.927987 1.071006 8 1 0 -1.290974 -0.477470 -0.843087 9 8 0 -2.623107 -0.243100 0.694161 10 6 0 0.021101 2.159986 0.982110 11 1 0 -0.110172 3.246847 0.929633 12 6 0 0.317075 -0.542798 1.079812 13 1 0 0.144364 -1.600163 0.935139 14 6 0 1.043061 1.551081 0.176295 15 1 0 1.605839 2.151021 -0.528519 16 6 0 1.146424 0.179593 0.207865 17 1 0 1.768574 -0.348221 -0.513112 18 6 0 -0.148709 0.037250 2.377046 19 1 0 -1.132459 -0.397962 2.651181 20 1 0 0.553458 -0.286506 3.176087 21 6 0 -0.233744 1.575871 2.358449 22 1 0 -1.222926 1.913066 2.727468 23 1 0 0.506348 2.001293 3.066085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433082 0.000000 3 C 2.326097 1.443333 0.000000 4 C 1.435317 2.302076 2.301208 0.000000 5 H 1.085906 2.064710 3.212520 2.249907 0.000000 6 H 2.975932 2.084911 1.098066 2.969914 3.946665 7 H 3.088476 2.068151 1.097985 3.038405 3.774228 8 H 2.299762 3.311154 3.241543 1.064232 2.816536 9 O 2.311907 2.326228 1.458314 1.387445 3.252618 10 C 1.867340 2.628406 3.508287 2.735370 2.272943 11 H 2.301727 2.752369 3.926659 3.516217 2.330313 12 C 3.035947 3.932900 3.845518 2.358848 3.833676 13 H 3.753600 4.593053 4.227619 2.711808 4.564262 14 C 2.538483 3.734108 4.482761 2.953695 2.710247 15 H 3.179467 4.411859 5.339793 3.750225 2.976960 16 C 3.023611 4.242875 4.585747 2.743970 3.457659 17 H 3.856011 5.168441 5.484676 3.422867 4.128301 18 C 3.163876 3.558564 3.366052 2.862343 4.119429 19 H 3.363153 3.422691 2.794608 2.850222 4.426456 20 H 4.237729 4.602362 4.370614 3.938177 5.147367 21 C 2.665675 2.876680 3.235469 3.108953 3.455460 22 H 2.745570 2.372902 2.637176 3.309592 3.576495 23 H 3.668213 3.844508 4.258500 4.184808 4.321410 6 7 8 9 10 6 H 0.000000 7 H 1.862512 0.000000 8 H 3.928248 3.830072 0.000000 9 O 2.083472 2.076570 2.047594 0.000000 10 C 3.616402 4.490364 3.465409 3.584630 0.000000 11 H 4.061307 4.787331 4.290381 4.306973 1.096017 12 C 3.857804 4.841906 2.507515 2.980472 2.720696 13 H 4.268412 5.111471 2.546119 3.091696 3.762461 14 C 4.699653 5.449283 3.256053 4.114372 1.436839 15 H 5.644154 6.235896 3.924212 5.011062 2.189402 16 C 4.768281 5.561066 2.734436 3.824202 2.405778 17 H 5.745297 6.396687 3.080003 4.555811 3.403007 18 C 2.984321 4.438407 3.455280 3.005551 2.545720 19 H 2.271673 3.776678 3.498766 2.464942 3.264903 20 H 3.823586 5.424383 4.426303 4.031427 3.329003 21 C 2.883326 4.310390 3.947630 3.433302 1.516721 22 H 2.114251 3.627429 4.297460 3.277788 2.157509 23 H 3.767803 5.309915 4.965507 4.522921 2.145600 11 12 13 14 15 11 H 0.000000 12 C 3.816609 0.000000 13 H 4.853692 1.081101 0.000000 14 C 2.184740 2.393267 3.363605 0.000000 15 H 2.504344 3.391799 4.283641 1.083241 0.000000 16 C 3.392350 1.403553 2.168082 1.375740 2.154031 17 H 4.305313 2.163820 2.510547 2.146858 2.504582 18 C 3.521080 1.495401 2.201387 2.924945 3.998597 19 H 4.158537 2.142738 2.453643 3.828409 4.909795 20 H 4.239287 2.125072 2.629620 3.551787 4.557758 21 C 2.202032 2.535167 3.500852 2.528367 3.471232 22 H 2.499881 3.334312 4.174290 3.431357 4.319721 23 H 2.548711 3.233188 4.200291 2.973489 3.761978 16 17 18 19 20 16 C 0.000000 17 H 1.088791 0.000000 18 C 2.530411 3.489638 0.000000 19 H 3.390675 4.293159 1.110100 0.000000 20 H 3.062549 3.884650 1.111901 1.769255 0.000000 21 C 2.911953 3.994655 1.541082 2.188469 2.180979 22 H 3.868740 4.956193 2.189845 2.314055 2.862676 23 H 3.449306 4.463640 2.182050 2.935006 2.290927 21 22 23 21 C 0.000000 22 H 1.108312 0.000000 23 H 1.108814 1.764322 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 -0.620157 0.890280 -0.793847 2 8 0 -1.772516 1.093344 0.033534 3 6 0 -2.327319 -0.201373 0.348353 4 6 0 -0.606081 -0.500201 -1.149513 5 1 0 -0.521697 1.723157 -1.483640 6 1 0 -2.126270 -0.440078 1.401134 7 1 0 -3.383168 -0.203910 0.047110 8 1 0 -0.254918 -1.032469 -2.001548 9 8 0 -1.623328 -1.169547 -0.484543 10 6 0 0.832646 1.321804 0.297073 11 1 0 0.622683 2.388760 0.434100 12 6 0 1.324879 -1.327746 -0.076793 13 1 0 1.232472 -2.351739 -0.410976 14 6 0 1.908417 0.939154 -0.575166 15 1 0 2.435999 1.692956 -1.146875 16 6 0 2.111767 -0.405370 -0.783892 17 1 0 2.781636 -0.751416 -1.569381 18 6 0 0.798549 -1.022380 1.289206 19 1 0 -0.154531 -1.566966 1.454692 20 1 0 1.510670 -1.433831 2.037482 21 6 0 0.601007 0.485143 1.540771 22 1 0 -0.415638 0.681347 1.936111 23 1 0 1.297268 0.827949 2.332714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8982349 1.1018766 1.0307687 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7350522457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Exo\MOsExoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999237 -0.036797 -0.000840 -0.013094 Ang= -4.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.639284424136E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021045617 0.006620550 0.013028246 2 8 -0.000845551 0.000389835 -0.000959469 3 6 -0.000949201 -0.000051251 -0.001075180 4 6 0.016892878 -0.005842867 0.012295909 5 1 -0.004684675 -0.001257724 -0.002452692 6 1 -0.000075687 -0.000040528 0.000064563 7 1 -0.000145097 -0.000034386 0.000030583 8 1 0.000503478 -0.000002258 -0.002377640 9 8 -0.002778162 -0.000768022 0.000688635 10 6 -0.022435034 -0.009072251 -0.016852021 11 1 0.003309756 0.000735342 0.001960720 12 6 -0.023941503 0.008647585 -0.016412453 13 1 0.002953587 -0.002310004 0.001771115 14 6 0.001682788 0.008157349 0.002982258 15 1 0.000253279 0.000307826 0.000757869 16 6 0.002482752 -0.005885489 0.000548323 17 1 0.000515195 -0.000211670 0.000809955 18 6 0.002479870 -0.000372945 0.003514031 19 1 -0.000029944 -0.000268565 -0.000386284 20 1 -0.000412567 0.000320461 0.000190421 21 6 0.003268132 0.001001339 0.001899628 22 1 0.000358542 0.000311618 0.000482604 23 1 0.000551548 -0.000373945 -0.000509122 ------------------------------------------------------------------- Cartesian Forces: Max 0.023941503 RMS 0.006758247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018466539 RMS 0.002245907 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 --- -0.04796 0.00232 0.00282 0.00318 0.00820 Eigenvalues --- 0.01094 0.01335 0.01665 0.01745 0.02100 Eigenvalues --- 0.02309 0.02471 0.02934 0.02993 0.03137 Eigenvalues --- 0.03325 0.03624 0.03997 0.04042 0.04191 Eigenvalues --- 0.04715 0.05637 0.05710 0.06122 0.06481 Eigenvalues --- 0.06696 0.06813 0.07003 0.07050 0.07689 Eigenvalues --- 0.08585 0.08797 0.09021 0.09109 0.10010 Eigenvalues --- 0.10074 0.10394 0.12388 0.14733 0.19244 Eigenvalues --- 0.23587 0.24111 0.24245 0.25132 0.25253 Eigenvalues --- 0.25281 0.25855 0.26169 0.26291 0.26491 Eigenvalues --- 0.26884 0.27439 0.28918 0.31587 0.31739 Eigenvalues --- 0.31984 0.33007 0.33229 0.34599 0.35610 Eigenvalues --- 0.43154 0.46355 0.62108 Eigenvectors required to have negative eigenvalues: R11 R4 D4 D10 D60 1 0.61657 0.43861 0.20302 0.16895 0.15566 D29 D59 D69 D8 D68 1 -0.15179 0.15112 -0.14447 -0.12939 -0.12303 RFO step: Lambda0=9.875793439D-03 Lambda=-4.81334907D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.03065520 RMS(Int)= 0.00327507 Iteration 2 RMS(Cart)= 0.00526693 RMS(Int)= 0.00091181 Iteration 3 RMS(Cart)= 0.00000551 RMS(Int)= 0.00091180 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70813 0.00055 0.00000 0.00927 0.00926 2.71740 R2 2.71236 0.00240 0.00000 -0.03423 -0.03425 2.67811 R3 2.05206 0.00048 0.00000 0.00441 0.00441 2.05647 R4 3.52876 -0.01684 0.00000 -0.01856 -0.01810 3.51066 R5 2.72750 0.00048 0.00000 -0.00151 -0.00206 2.72544 R6 2.07504 0.00005 0.00000 -0.00009 -0.00009 2.07496 R7 2.07489 0.00013 0.00000 0.00021 0.00021 2.07510 R8 2.75581 0.00004 0.00000 0.00782 0.00746 2.76327 R9 2.01111 0.00181 0.00000 -0.00002 -0.00002 2.01108 R10 2.62189 0.00260 0.00000 -0.00986 -0.00951 2.61239 R11 4.45758 -0.01847 0.00000 0.23843 0.23757 4.69515 R12 2.07117 0.00024 0.00000 0.00567 0.00567 2.07684 R13 2.71523 -0.00225 0.00000 -0.03233 -0.03156 2.68367 R14 2.86619 0.00104 0.00000 0.00782 0.00757 2.87376 R15 2.04299 0.00155 0.00000 0.00593 0.00593 2.04892 R16 2.65233 -0.00032 0.00000 -0.04221 -0.04223 2.61010 R17 2.82590 0.00154 0.00000 0.00159 0.00188 2.82777 R18 2.04703 -0.00019 0.00000 -0.00213 -0.00213 2.04489 R19 2.59977 0.00421 0.00000 0.03529 0.03603 2.63580 R20 2.05752 -0.00014 0.00000 0.00131 0.00131 2.05883 R21 2.09779 0.00004 0.00000 0.00034 0.00034 2.09813 R22 2.10119 -0.00022 0.00000 -0.00021 -0.00021 2.10098 R23 2.91222 -0.00014 0.00000 -0.00183 -0.00183 2.91039 R24 2.09441 -0.00006 0.00000 -0.00203 -0.00203 2.09237 R25 2.09535 -0.00010 0.00000 0.00079 0.00079 2.09614 A1 1.86316 -0.00055 0.00000 -0.00073 -0.00015 1.86301 A2 1.90813 -0.00062 0.00000 -0.01519 -0.01546 1.89267 A3 1.82923 0.00115 0.00000 0.00283 0.00296 1.83220 A4 2.19535 -0.00124 0.00000 -0.00572 -0.00595 2.18939 A5 1.94014 0.00031 0.00000 0.00849 0.00783 1.94798 A6 1.69443 0.00160 0.00000 0.01337 0.01345 1.70788 A7 1.88380 0.00079 0.00000 -0.00237 -0.00265 1.88115 A8 1.91107 0.00013 0.00000 0.00062 0.00085 1.91192 A9 1.88795 -0.00013 0.00000 0.00403 0.00406 1.89202 A10 1.86022 0.00021 0.00000 -0.00038 -0.00100 1.85923 A11 2.02485 -0.00008 0.00000 0.00052 0.00050 2.02535 A12 1.89112 0.00013 0.00000 -0.00559 -0.00546 1.88566 A13 1.88177 -0.00025 0.00000 0.00072 0.00086 1.88263 A14 2.32697 -0.00059 0.00000 0.03241 0.02455 2.35153 A15 1.91921 -0.00049 0.00000 0.01550 0.01413 1.93334 A16 1.80823 0.00170 0.00000 -0.01634 -0.01630 1.79193 A17 1.96531 0.00048 0.00000 0.01525 0.01019 1.97549 A18 1.48922 -0.00067 0.00000 -0.12028 -0.11791 1.37131 A19 1.78542 0.00047 0.00000 -0.00903 -0.00866 1.77676 A20 1.88324 -0.00002 0.00000 -0.00698 -0.00642 1.87682 A21 1.72031 0.00186 0.00000 0.00968 0.00930 1.72961 A22 1.73788 0.00101 0.00000 0.02425 0.02459 1.76247 A23 1.80570 0.00020 0.00000 0.00751 0.00789 1.81359 A24 2.06983 -0.00107 0.00000 -0.00207 -0.00240 2.06743 A25 1.98802 -0.00053 0.00000 -0.01827 -0.01816 1.96986 A26 2.05468 -0.00027 0.00000 -0.00489 -0.00583 2.04885 A27 1.69285 0.00160 0.00000 0.02646 0.02618 1.71903 A28 1.57008 0.00062 0.00000 -0.03583 -0.03555 1.53453 A29 1.62648 0.00026 0.00000 -0.05643 -0.05564 1.57084 A30 2.11139 -0.00022 0.00000 0.00542 0.00564 2.11704 A31 2.03275 -0.00004 0.00000 -0.01074 -0.01101 2.02174 A32 2.12155 -0.00023 0.00000 0.01886 0.01626 2.13780 A33 2.09407 0.00000 0.00000 0.01085 0.01045 2.10452 A34 2.05222 -0.00067 0.00000 -0.00036 0.00001 2.05223 A35 2.12707 0.00060 0.00000 -0.01413 -0.01439 2.11268 A36 2.07482 -0.00077 0.00000 0.01166 0.01124 2.08607 A37 2.09383 0.00012 0.00000 0.00698 0.00719 2.10103 A38 2.10716 0.00063 0.00000 -0.01905 -0.01884 2.08832 A39 1.91578 0.00004 0.00000 -0.00108 -0.00110 1.91468 A40 1.88994 0.00039 0.00000 -0.00213 -0.00213 1.88781 A41 1.97576 -0.00065 0.00000 0.00269 0.00270 1.97846 A42 1.84212 -0.00011 0.00000 -0.00021 -0.00021 1.84191 A43 1.92357 -0.00002 0.00000 0.00381 0.00379 1.92736 A44 1.91158 0.00040 0.00000 -0.00342 -0.00340 1.90818 A45 1.96728 0.00015 0.00000 0.00402 0.00344 1.97072 A46 1.91233 0.00000 0.00000 0.00646 0.00662 1.91895 A47 1.89570 -0.00012 0.00000 -0.01181 -0.01164 1.88405 A48 1.92728 -0.00056 0.00000 0.00151 0.00170 1.92899 A49 1.91615 0.00047 0.00000 -0.00229 -0.00220 1.91395 A50 1.84056 0.00007 0.00000 0.00171 0.00165 1.84221 D1 0.15625 0.00023 0.00000 -0.01314 -0.01320 0.14305 D2 2.57919 -0.00247 0.00000 -0.03461 -0.03425 2.54493 D3 -1.90329 -0.00042 0.00000 -0.02385 -0.02352 -1.92681 D4 2.61057 -0.00163 0.00000 0.17077 0.17219 2.78276 D5 -0.09096 0.00002 0.00000 -0.01639 -0.01649 -0.10745 D6 -1.98857 -0.00112 0.00000 -0.00446 -0.00429 -1.99286 D7 0.34133 0.00125 0.00000 0.20145 0.20239 0.54372 D8 -2.36020 0.00289 0.00000 0.01428 0.01371 -2.34649 D9 2.02537 0.00175 0.00000 0.02622 0.02591 2.05128 D10 -1.68734 -0.00042 0.00000 0.17795 0.17956 -1.50777 D11 1.89432 0.00122 0.00000 -0.00921 -0.00911 1.88520 D12 -0.00330 0.00008 0.00000 0.00272 0.00308 -0.00021 D13 -1.13653 0.00022 0.00000 0.01096 0.01123 -1.12530 D14 3.03343 0.00053 0.00000 0.00362 0.00373 3.03716 D15 0.90936 0.00036 0.00000 -0.00302 -0.00261 0.90675 D16 3.14020 0.00009 0.00000 0.00625 0.00602 -3.13697 D17 1.02697 0.00040 0.00000 -0.00109 -0.00148 1.02549 D18 -1.09710 0.00023 0.00000 -0.00773 -0.00782 -1.10492 D19 0.82171 0.00038 0.00000 0.00000 0.00008 0.82179 D20 -1.29152 0.00069 0.00000 -0.00734 -0.00742 -1.29894 D21 2.86760 0.00052 0.00000 -0.01398 -0.01376 2.85383 D22 1.87979 -0.00008 0.00000 0.02983 0.02978 1.90957 D23 -2.18167 -0.00017 0.00000 0.03370 0.03384 -2.14783 D24 -0.16220 -0.00042 0.00000 0.03631 0.03632 -0.12588 D25 0.10638 0.00029 0.00000 -0.04566 -0.04545 0.06093 D26 -1.94883 -0.00004 0.00000 -0.04333 -0.04314 -1.99197 D27 2.12999 0.00013 0.00000 -0.04084 -0.04082 2.08917 D28 -0.01009 -0.00018 0.00000 0.03890 0.03894 0.02886 D29 -2.80935 0.00133 0.00000 -0.11139 -0.10994 -2.91929 D30 1.90263 0.00177 0.00000 0.02195 0.02159 1.92421 D31 -3.13887 0.00012 0.00000 -0.00420 -0.00509 3.13923 D32 -1.02307 0.00010 0.00000 -0.00191 -0.00305 -1.02612 D33 1.09938 -0.00008 0.00000 0.01277 0.01272 1.11210 D34 -0.80862 -0.00047 0.00000 -0.00335 -0.00235 -0.81097 D35 1.30717 -0.00048 0.00000 -0.00105 -0.00030 1.30687 D36 -2.85356 -0.00067 0.00000 0.01363 0.01546 -2.83810 D37 1.14859 -0.00011 0.00000 -0.01205 -0.01175 1.13684 D38 -3.01880 -0.00013 0.00000 -0.00975 -0.00971 -3.02851 D39 -0.89635 -0.00032 0.00000 0.00493 0.00606 -0.89029 D40 1.74530 0.00112 0.00000 -0.04932 -0.04972 1.69558 D41 -1.24891 0.00164 0.00000 -0.02100 -0.02149 -1.27040 D42 -0.09264 -0.00135 0.00000 -0.07492 -0.07514 -0.16778 D43 -3.08685 -0.00084 0.00000 -0.04660 -0.04691 -3.13376 D44 -2.60386 0.00189 0.00000 -0.02704 -0.02707 -2.63093 D45 0.68511 0.00240 0.00000 0.00128 0.00116 0.68627 D46 1.21608 -0.00138 0.00000 0.01145 0.01177 1.22785 D47 -0.93749 -0.00076 0.00000 0.00192 0.00219 -0.93531 D48 -2.93973 -0.00078 0.00000 0.00289 0.00310 -2.93663 D49 3.06403 0.00067 0.00000 0.01976 0.01974 3.08377 D50 0.91046 0.00129 0.00000 0.01024 0.01015 0.92061 D51 -1.09178 0.00128 0.00000 0.01121 0.01106 -1.08072 D52 -0.67935 -0.00262 0.00000 -0.02052 -0.02050 -0.69984 D53 -2.83292 -0.00200 0.00000 -0.03005 -0.03008 -2.86300 D54 1.44802 -0.00201 0.00000 -0.02908 -0.02917 1.41885 D55 1.10342 -0.00128 0.00000 -0.00727 -0.00722 1.09620 D56 -1.90898 -0.00117 0.00000 -0.00225 -0.00231 -1.91129 D57 2.81626 0.00095 0.00000 0.00241 0.00221 2.81847 D58 -0.19614 0.00106 0.00000 0.00744 0.00712 -0.18901 D59 -0.53229 -0.00196 0.00000 0.08030 0.08075 -0.45154 D60 2.73850 -0.00184 0.00000 0.08532 0.08566 2.82416 D61 1.03248 0.00056 0.00000 -0.01382 -0.01322 1.01926 D62 3.03526 0.00067 0.00000 -0.01580 -0.01521 3.02005 D63 -1.12485 0.00103 0.00000 -0.01990 -0.01928 -1.14413 D64 -0.70303 -0.00136 0.00000 -0.01310 -0.01337 -0.71640 D65 1.29976 -0.00126 0.00000 -0.01509 -0.01536 1.28439 D66 -2.86036 -0.00090 0.00000 -0.01918 -0.01943 -2.87979 D67 2.63667 0.00144 0.00000 -0.08929 -0.08959 2.54708 D68 -1.64373 0.00154 0.00000 -0.09128 -0.09158 -1.73531 D69 0.47934 0.00190 0.00000 -0.09537 -0.09564 0.38369 D70 -0.07031 -0.00031 0.00000 -0.03341 -0.03335 -0.10365 D71 2.94107 -0.00047 0.00000 -0.03646 -0.03625 2.90482 D72 -3.06155 0.00027 0.00000 -0.00679 -0.00721 -3.06877 D73 -0.05018 0.00011 0.00000 -0.00984 -0.01012 -0.06029 D74 0.11417 0.00017 0.00000 0.06252 0.06247 0.17664 D75 2.25941 -0.00013 0.00000 0.07490 0.07486 2.33427 D76 -2.00161 -0.00010 0.00000 0.07651 0.07655 -1.92505 D77 -2.03888 0.00061 0.00000 0.05910 0.05906 -1.97982 D78 0.10636 0.00030 0.00000 0.07147 0.07145 0.17781 D79 2.12853 0.00033 0.00000 0.07309 0.07314 2.20168 D80 2.22504 0.00052 0.00000 0.05916 0.05913 2.28417 D81 -1.91290 0.00021 0.00000 0.07154 0.07152 -1.84138 D82 0.10927 0.00024 0.00000 0.07315 0.07321 0.18249 Item Value Threshold Converged? Maximum Force 0.018467 0.000450 NO RMS Force 0.002246 0.000300 NO Maximum Displacement 0.172429 0.001800 NO RMS Displacement 0.032745 0.001200 NO Predicted change in Energy= 2.624142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504110 1.661306 0.011890 2 8 0 -2.608335 2.099269 0.822244 3 6 0 -3.265905 0.925632 1.342093 4 6 0 -1.618447 0.253801 -0.107669 5 1 0 -1.387400 2.357580 -0.816269 6 1 0 -3.077907 0.846788 2.421022 7 1 0 -4.320447 0.955453 1.037357 8 1 0 -1.242110 -0.473156 -0.787719 9 8 0 -2.642410 -0.224306 0.688562 10 6 0 0.014033 2.145794 0.966772 11 1 0 -0.103698 3.238105 0.937888 12 6 0 0.391078 -0.561152 1.105070 13 1 0 0.235610 -1.626275 0.974997 14 6 0 1.032712 1.553813 0.173899 15 1 0 1.572626 2.141280 -0.557087 16 6 0 1.159820 0.165480 0.216945 17 1 0 1.767528 -0.343565 -0.530413 18 6 0 -0.138327 0.024756 2.376147 19 1 0 -1.131965 -0.414393 2.605406 20 1 0 0.527017 -0.293613 3.208031 21 6 0 -0.222996 1.562335 2.350972 22 1 0 -1.200849 1.903712 2.742428 23 1 0 0.537255 1.989256 3.036644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437984 0.000000 3 C 2.326924 1.442242 0.000000 4 C 1.417193 2.291368 2.295056 0.000000 5 H 1.088240 2.059643 3.199653 2.231901 0.000000 6 H 2.990685 2.084538 1.098020 2.979251 3.952260 7 H 3.079215 2.070245 1.098095 3.017317 3.742279 8 H 2.294329 3.328051 3.253991 1.064220 2.834605 9 O 2.304158 2.327667 1.462261 1.382415 3.241250 10 C 1.857764 2.626760 3.519610 2.720120 2.277741 11 H 2.303241 2.753821 3.938333 3.506241 2.345268 12 C 3.118669 4.019242 3.954773 2.484567 3.920908 13 H 3.842185 4.689460 4.348286 2.853836 4.659816 14 C 2.544261 3.738328 4.498599 2.966135 2.735583 15 H 3.165504 4.402813 5.338171 3.734635 2.979214 16 C 3.062036 4.278425 4.629345 2.798561 3.515844 17 H 3.875206 5.190886 5.518386 3.464158 4.163108 18 C 3.183295 3.580385 3.415053 2.900441 4.146536 19 H 3.342654 3.417284 2.818745 2.836181 4.411001 20 H 4.261749 4.609588 4.399379 3.987047 5.185441 21 C 2.668773 2.883600 3.268412 3.115198 3.466938 22 H 2.758000 2.388800 2.679931 3.319585 3.592369 23 H 3.663858 3.848430 4.297305 4.188742 4.322603 6 7 8 9 10 6 H 0.000000 7 H 1.862859 0.000000 8 H 3.925357 3.853308 0.000000 9 O 2.082864 2.080696 2.049920 0.000000 10 C 3.655455 4.495510 3.393381 3.570920 0.000000 11 H 4.094387 4.795974 4.248195 4.300641 1.099016 12 C 3.968360 4.950064 2.501539 3.080421 2.736576 13 H 4.380231 5.237066 2.573035 3.214119 3.778580 14 C 4.737788 5.455264 3.195016 4.114986 1.420139 15 H 5.672064 6.219063 3.848533 4.991410 2.179766 16 C 4.824984 5.597362 2.680760 3.851145 2.407636 17 H 5.797082 6.419407 3.023395 4.576864 3.393114 18 C 3.052684 4.488728 3.387669 3.029919 2.551147 19 H 2.326213 3.808106 3.395421 2.447830 3.248536 20 H 3.862043 5.456179 4.373564 4.049420 3.352179 21 C 2.944050 4.345456 3.877267 3.436460 1.520729 22 H 2.178012 3.679450 4.255954 3.290125 2.165062 23 H 3.841045 5.353799 4.884195 4.530300 2.140709 11 12 13 14 15 11 H 0.000000 12 C 3.834984 0.000000 13 H 4.876340 1.084240 0.000000 14 C 2.170701 2.398302 3.374921 0.000000 15 H 2.499608 3.385552 4.281280 1.082111 0.000000 16 C 3.399597 1.381205 2.153879 1.394804 2.161786 17 H 4.299506 2.148666 2.501675 2.153151 2.492620 18 C 3.520710 1.496394 2.197488 2.925618 4.001362 19 H 4.144718 2.142943 2.448908 3.804193 4.883404 20 H 4.245513 2.124265 2.616743 3.588129 4.604141 21 C 2.195277 2.537431 3.502978 2.513269 3.466445 22 H 2.498141 3.360167 4.200956 3.421778 4.316874 23 H 2.524920 3.202643 4.172941 2.937753 3.742994 16 17 18 19 20 16 C 0.000000 17 H 1.089486 0.000000 18 C 2.523320 3.495145 0.000000 19 H 3.360547 4.271468 1.110282 0.000000 20 H 3.091570 3.939204 1.111788 1.769171 0.000000 21 C 2.901285 3.987107 1.540114 2.190528 2.177525 22 H 3.869402 4.957117 2.189427 2.323172 2.833822 23 H 3.415325 4.436160 2.179891 2.958004 2.289316 21 22 23 21 C 0.000000 22 H 1.107236 0.000000 23 H 1.109230 1.764905 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 -0.657588 0.919686 -0.742795 2 8 0 -1.804242 1.061062 0.113357 3 6 0 -2.351631 -0.254352 0.337217 4 6 0 -0.637356 -0.428634 -1.178754 5 1 0 -0.601178 1.792985 -1.389660 6 1 0 -2.164976 -0.558041 1.375765 7 1 0 -3.401989 -0.251885 0.016975 8 1 0 -0.188922 -0.945655 -1.993715 9 8 0 -1.617331 -1.165228 -0.539889 10 6 0 0.800823 1.310793 0.339498 11 1 0 0.580487 2.366030 0.553422 12 6 0 1.431266 -1.311663 -0.123227 13 1 0 1.378236 -2.329274 -0.493674 14 6 0 1.876760 1.008347 -0.536677 15 1 0 2.364043 1.792425 -1.101251 16 6 0 2.134336 -0.336337 -0.803051 17 1 0 2.792974 -0.605847 -1.628000 18 6 0 0.839444 -1.079078 1.231338 19 1 0 -0.109848 -1.646799 1.327584 20 1 0 1.525776 -1.515941 1.989080 21 6 0 0.609864 0.410145 1.549863 22 1 0 -0.398761 0.564112 1.979912 23 1 0 1.321236 0.737773 2.335356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9033623 1.0849141 1.0142740 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9441438549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Exo\MOsExoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999627 -0.025279 -0.002466 -0.010085 Ang= -3.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.355262898165E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9999 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 0.004865669 0.002716364 0.003052218 2 8 0.000297597 0.000325241 -0.000633550 3 6 -0.000473713 -0.000439387 -0.000282988 4 6 0.006717545 -0.002330507 0.004801681 5 1 -0.001562913 -0.000305115 -0.000425345 6 1 -0.000076595 0.000043552 0.000002381 7 1 -0.000058074 -0.000066385 0.000023581 8 1 0.000911514 -0.000432560 -0.001303417 9 8 -0.002646819 -0.000357941 0.000983465 10 6 -0.004759816 -0.002605546 -0.004530081 11 1 0.000938801 -0.000071976 0.000309723 12 6 -0.013360592 0.002285371 -0.007441924 13 1 0.003193782 -0.001321851 0.001961601 14 6 -0.000722201 0.006010826 0.001279057 15 1 0.000375768 0.000270353 0.000431340 16 6 0.002991157 -0.003806075 -0.000866881 17 1 0.000517021 0.000005749 0.000532453 18 6 0.001622756 -0.000402071 0.002283314 19 1 -0.000126966 0.000087879 -0.000402105 20 1 -0.000377594 0.000012618 0.000140632 21 6 0.001159684 0.000436073 0.000310055 22 1 0.000131841 0.000196980 0.000163710 23 1 0.000442147 -0.000251592 -0.000388922 ------------------------------------------------------------------- Cartesian Forces: Max 0.013360592 RMS 0.002714388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006228411 RMS 0.000883922 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04692 0.00192 0.00289 0.00307 0.00997 Eigenvalues --- 0.01157 0.01325 0.01626 0.01813 0.02082 Eigenvalues --- 0.02283 0.02452 0.02913 0.02992 0.03134 Eigenvalues --- 0.03306 0.03591 0.03900 0.04020 0.04195 Eigenvalues --- 0.04665 0.05594 0.05699 0.06081 0.06479 Eigenvalues --- 0.06671 0.06787 0.06970 0.07027 0.07637 Eigenvalues --- 0.08573 0.08801 0.09020 0.09090 0.09960 Eigenvalues --- 0.10062 0.10359 0.12304 0.14652 0.19153 Eigenvalues --- 0.23576 0.24095 0.24231 0.25132 0.25253 Eigenvalues --- 0.25280 0.25847 0.26167 0.26289 0.26478 Eigenvalues --- 0.26881 0.27435 0.28892 0.31561 0.31709 Eigenvalues --- 0.31965 0.32977 0.33177 0.34556 0.35589 Eigenvalues --- 0.43127 0.46338 0.62111 Eigenvectors required to have negative eigenvalues: R11 R4 D4 D10 D60 1 0.59562 0.46275 0.21045 0.17642 0.15314 D59 D29 D69 D8 D44 1 0.14965 -0.14810 -0.14270 -0.13491 -0.12094 RFO step: Lambda0=1.250354381D-03 Lambda=-1.56682529D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04002983 RMS(Int)= 0.00106149 Iteration 2 RMS(Cart)= 0.00120923 RMS(Int)= 0.00024828 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00024828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71740 -0.00013 0.00000 -0.00719 -0.00726 2.71013 R2 2.67811 0.00191 0.00000 -0.01306 -0.01295 2.66516 R3 2.05647 -0.00004 0.00000 -0.00414 -0.00414 2.05233 R4 3.51066 -0.00381 0.00000 0.09484 0.09487 3.60554 R5 2.72544 0.00067 0.00000 0.00242 0.00219 2.72763 R6 2.07496 -0.00001 0.00000 -0.00068 -0.00068 2.07428 R7 2.07510 0.00005 0.00000 0.00075 0.00075 2.07585 R8 2.76327 -0.00015 0.00000 0.00037 0.00032 2.76359 R9 2.01108 0.00145 0.00000 0.00691 0.00691 2.01799 R10 2.61239 0.00247 0.00000 0.00692 0.00712 2.61950 R11 4.69515 -0.00623 0.00000 0.01492 0.01484 4.70999 R12 2.07684 -0.00018 0.00000 -0.00283 -0.00283 2.07401 R13 2.68367 -0.00170 0.00000 -0.02573 -0.02574 2.65793 R14 2.87376 0.00015 0.00000 -0.00109 -0.00082 2.87294 R15 2.04892 0.00061 0.00000 0.00632 0.00632 2.05523 R16 2.61010 0.00177 0.00000 -0.00624 -0.00629 2.60381 R17 2.82777 0.00085 0.00000 0.00517 0.00503 2.83281 R18 2.04489 0.00004 0.00000 0.00016 0.00016 2.04506 R19 2.63580 0.00394 0.00000 0.02237 0.02230 2.65810 R20 2.05883 -0.00008 0.00000 -0.00146 -0.00146 2.05737 R21 2.09813 0.00000 0.00000 0.00214 0.00214 2.10027 R22 2.10098 -0.00012 0.00000 -0.00331 -0.00331 2.09767 R23 2.91039 0.00032 0.00000 -0.00246 -0.00231 2.90809 R24 2.09237 0.00000 0.00000 -0.00141 -0.00141 2.09096 R25 2.09614 -0.00003 0.00000 0.00196 0.00196 2.09810 A1 1.86301 -0.00029 0.00000 0.00836 0.00811 1.87112 A2 1.89267 -0.00035 0.00000 -0.00155 -0.00177 1.89090 A3 1.83220 0.00072 0.00000 -0.00713 -0.00705 1.82515 A4 2.18939 -0.00002 0.00000 0.01577 0.01582 2.20521 A5 1.94798 -0.00023 0.00000 -0.00772 -0.00781 1.94017 A6 1.70788 0.00039 0.00000 -0.01326 -0.01309 1.69479 A7 1.88115 0.00070 0.00000 0.00080 0.00005 1.88120 A8 1.91192 0.00000 0.00000 -0.00376 -0.00368 1.90825 A9 1.89202 -0.00004 0.00000 0.00257 0.00273 1.89475 A10 1.85923 0.00019 0.00000 0.00256 0.00199 1.86122 A11 2.02535 -0.00006 0.00000 -0.00073 -0.00073 2.02462 A12 1.88566 0.00004 0.00000 0.00061 0.00073 1.88639 A13 1.88263 -0.00012 0.00000 -0.00090 -0.00076 1.88187 A14 2.35153 -0.00018 0.00000 0.00201 0.00089 2.35242 A15 1.93334 -0.00046 0.00000 0.00128 0.00072 1.93406 A16 1.79193 0.00095 0.00000 0.00614 0.00592 1.79784 A17 1.97549 0.00047 0.00000 0.01165 0.01090 1.98640 A18 1.37131 -0.00055 0.00000 -0.06949 -0.06938 1.30193 A19 1.77676 0.00040 0.00000 0.00542 0.00568 1.78243 A20 1.87682 -0.00012 0.00000 -0.00339 -0.00350 1.87332 A21 1.72961 0.00071 0.00000 -0.00680 -0.00683 1.72279 A22 1.76247 0.00069 0.00000 -0.00110 -0.00098 1.76149 A23 1.81359 -0.00047 0.00000 -0.01081 -0.01088 1.80272 A24 2.06743 -0.00073 0.00000 0.00826 0.00821 2.07565 A25 1.96986 0.00001 0.00000 0.00116 0.00123 1.97109 A26 2.04885 0.00009 0.00000 0.00256 0.00234 2.05119 A27 1.71903 0.00124 0.00000 0.06068 0.06077 1.77980 A28 1.53453 0.00064 0.00000 0.00460 0.00495 1.53948 A29 1.57084 -0.00006 0.00000 -0.02554 -0.02586 1.54498 A30 2.11704 0.00006 0.00000 -0.00476 -0.00563 2.11141 A31 2.02174 0.00009 0.00000 -0.01054 -0.00995 2.01180 A32 2.13780 -0.00037 0.00000 0.01066 0.01015 2.14795 A33 2.10452 0.00000 0.00000 0.01042 0.01047 2.11499 A34 2.05223 -0.00016 0.00000 -0.00207 -0.00220 2.05003 A35 2.11268 0.00017 0.00000 -0.00959 -0.00952 2.10315 A36 2.08607 -0.00082 0.00000 0.00144 0.00125 2.08732 A37 2.10103 0.00036 0.00000 0.00427 0.00435 2.10538 A38 2.08832 0.00047 0.00000 -0.00628 -0.00618 2.08214 A39 1.91468 -0.00012 0.00000 -0.00889 -0.00863 1.90605 A40 1.88781 0.00031 0.00000 0.01154 0.01186 1.89967 A41 1.97846 -0.00025 0.00000 -0.00502 -0.00602 1.97244 A42 1.84191 -0.00002 0.00000 -0.00221 -0.00232 1.83959 A43 1.92736 0.00010 0.00000 -0.00063 -0.00046 1.92690 A44 1.90818 0.00000 0.00000 0.00578 0.00610 1.91428 A45 1.97072 0.00062 0.00000 0.00064 0.00003 1.97076 A46 1.91895 -0.00013 0.00000 0.00757 0.00779 1.92674 A47 1.88405 -0.00037 0.00000 -0.01203 -0.01188 1.87217 A48 1.92899 -0.00044 0.00000 -0.00063 -0.00049 1.92850 A49 1.91395 0.00009 0.00000 -0.00129 -0.00115 1.91281 A50 1.84221 0.00020 0.00000 0.00577 0.00571 1.84792 D1 0.14305 -0.00015 0.00000 -0.05889 -0.05896 0.08409 D2 2.54493 -0.00070 0.00000 -0.03227 -0.03234 2.51259 D3 -1.92681 -0.00010 0.00000 -0.05050 -0.05034 -1.97715 D4 2.78276 -0.00054 0.00000 0.11531 0.11539 2.89816 D5 -0.10745 0.00030 0.00000 0.03266 0.03267 -0.07478 D6 -1.99286 -0.00043 0.00000 0.02318 0.02318 -1.96968 D7 0.54372 0.00035 0.00000 0.09323 0.09319 0.63691 D8 -2.34649 0.00120 0.00000 0.01058 0.01047 -2.33602 D9 2.05128 0.00047 0.00000 0.00110 0.00098 2.05226 D10 -1.50777 0.00003 0.00000 0.10767 0.10763 -1.40015 D11 1.88520 0.00088 0.00000 0.02502 0.02490 1.91011 D12 -0.00021 0.00014 0.00000 0.01554 0.01541 0.01520 D13 -1.12530 0.00010 0.00000 -0.00318 -0.00324 -1.12854 D14 3.03716 0.00043 0.00000 -0.00941 -0.00946 3.02770 D15 0.90675 0.00023 0.00000 -0.00762 -0.00750 0.89925 D16 -3.13697 0.00015 0.00000 -0.00529 -0.00511 3.14111 D17 1.02549 0.00048 0.00000 -0.01152 -0.01133 1.01416 D18 -1.10492 0.00027 0.00000 -0.00973 -0.00937 -1.11429 D19 0.82179 0.00005 0.00000 -0.01118 -0.01122 0.81056 D20 -1.29894 0.00038 0.00000 -0.01741 -0.01744 -1.31638 D21 2.85383 0.00017 0.00000 -0.01561 -0.01548 2.83835 D22 1.90957 0.00009 0.00000 0.06296 0.06287 1.97244 D23 -2.14783 0.00000 0.00000 0.06124 0.06131 -2.08652 D24 -0.12588 -0.00006 0.00000 0.06277 0.06280 -0.06308 D25 0.06093 0.00013 0.00000 -0.04267 -0.04276 0.01817 D26 -1.99197 0.00001 0.00000 -0.03992 -0.03988 -2.03185 D27 2.08917 0.00013 0.00000 -0.03884 -0.03895 2.05022 D28 0.02886 -0.00028 0.00000 0.00606 0.00622 0.03507 D29 -2.91929 0.00044 0.00000 -0.05640 -0.05662 -2.97592 D30 1.92421 0.00081 0.00000 0.01596 0.01582 1.94004 D31 3.13923 0.00000 0.00000 -0.00631 -0.00717 3.13205 D32 -1.02612 0.00022 0.00000 -0.00748 -0.00769 -1.03381 D33 1.11210 -0.00016 0.00000 0.00418 0.00355 1.11565 D34 -0.81097 -0.00030 0.00000 -0.01283 -0.01302 -0.82399 D35 1.30687 -0.00009 0.00000 -0.01401 -0.01353 1.29334 D36 -2.83810 -0.00047 0.00000 -0.00234 -0.00230 -2.84039 D37 1.13684 0.00005 0.00000 -0.01160 -0.01194 1.12489 D38 -3.02851 0.00027 0.00000 -0.01278 -0.01246 -3.04097 D39 -0.89029 -0.00012 0.00000 -0.00111 -0.00122 -0.89151 D40 1.69558 0.00084 0.00000 -0.00421 -0.00421 1.69137 D41 -1.27040 0.00078 0.00000 0.00467 0.00462 -1.26578 D42 -0.16778 -0.00018 0.00000 0.00158 0.00158 -0.16620 D43 -3.13376 -0.00023 0.00000 0.01046 0.01041 -3.12335 D44 -2.63093 0.00076 0.00000 -0.01683 -0.01693 -2.64786 D45 0.68627 0.00070 0.00000 -0.00795 -0.00810 0.67818 D46 1.22785 -0.00055 0.00000 -0.04630 -0.04633 1.18152 D47 -0.93531 -0.00033 0.00000 -0.05165 -0.05163 -0.98693 D48 -2.93663 -0.00029 0.00000 -0.05586 -0.05589 -2.99253 D49 3.08377 0.00004 0.00000 -0.05922 -0.05924 3.02453 D50 0.92061 0.00025 0.00000 -0.06456 -0.06454 0.85607 D51 -1.08072 0.00029 0.00000 -0.06877 -0.06880 -1.14952 D52 -0.69984 -0.00113 0.00000 -0.03916 -0.03920 -0.73904 D53 -2.86300 -0.00092 0.00000 -0.04451 -0.04450 -2.90750 D54 1.41885 -0.00088 0.00000 -0.04872 -0.04876 1.37009 D55 1.09620 -0.00062 0.00000 0.00460 0.00460 1.10079 D56 -1.91129 -0.00075 0.00000 0.01001 0.00994 -1.90135 D57 2.81847 0.00123 0.00000 0.07824 0.07833 2.89680 D58 -0.18901 0.00110 0.00000 0.08364 0.08367 -0.10534 D59 -0.45154 -0.00098 0.00000 0.03253 0.03278 -0.41876 D60 2.82416 -0.00110 0.00000 0.03793 0.03812 2.86228 D61 1.01926 0.00005 0.00000 -0.07542 -0.07541 0.94385 D62 3.02005 0.00014 0.00000 -0.07642 -0.07630 2.94375 D63 -1.14413 0.00020 0.00000 -0.06420 -0.06408 -1.20820 D64 -0.71640 -0.00131 0.00000 -0.12963 -0.12962 -0.84602 D65 1.28439 -0.00122 0.00000 -0.13063 -0.13052 1.15388 D66 -2.87979 -0.00116 0.00000 -0.11841 -0.11829 -2.99808 D67 2.54708 0.00079 0.00000 -0.08654 -0.08665 2.46043 D68 -1.73531 0.00087 0.00000 -0.08754 -0.08755 -1.82286 D69 0.38369 0.00093 0.00000 -0.07532 -0.07532 0.30837 D70 -0.10365 0.00016 0.00000 0.01022 0.01028 -0.09337 D71 2.90482 0.00028 0.00000 0.00567 0.00582 2.91064 D72 -3.06877 0.00012 0.00000 0.01702 0.01693 -3.05184 D73 -0.06029 0.00024 0.00000 0.01247 0.01247 -0.04783 D74 0.17664 -0.00009 0.00000 0.07037 0.07030 0.24694 D75 2.33427 -0.00014 0.00000 0.08027 0.08017 2.41443 D76 -1.92505 -0.00010 0.00000 0.08615 0.08615 -1.83890 D77 -1.97982 0.00017 0.00000 0.08621 0.08628 -1.89354 D78 0.17781 0.00013 0.00000 0.09611 0.09614 0.27395 D79 2.20168 0.00017 0.00000 0.10199 0.10212 2.30380 D80 2.28417 0.00014 0.00000 0.08587 0.08579 2.36996 D81 -1.84138 0.00010 0.00000 0.09577 0.09565 -1.74573 D82 0.18249 0.00014 0.00000 0.10165 0.10163 0.28412 Item Value Threshold Converged? Maximum Force 0.006228 0.000450 NO RMS Force 0.000884 0.000300 NO Maximum Displacement 0.169893 0.001800 NO RMS Displacement 0.040040 0.001200 NO Predicted change in Energy=-3.465584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531636 1.654152 0.018170 2 8 0 -2.612149 2.085353 0.856809 3 6 0 -3.295440 0.907650 1.335907 4 6 0 -1.628820 0.252103 -0.099627 5 1 0 -1.428672 2.363109 -0.798089 6 1 0 -3.148769 0.818181 2.420039 7 1 0 -4.338203 0.944360 0.992420 8 1 0 -1.191152 -0.481043 -0.740953 9 8 0 -2.653083 -0.239105 0.694793 10 6 0 0.044232 2.157977 0.968506 11 1 0 -0.084978 3.247459 0.938794 12 6 0 0.399595 -0.553960 1.103686 13 1 0 0.302698 -1.633281 1.011433 14 6 0 1.038662 1.568741 0.167131 15 1 0 1.567764 2.143158 -0.582035 16 6 0 1.162492 0.168321 0.212144 17 1 0 1.761302 -0.338118 -0.542997 18 6 0 -0.161798 0.033529 2.363396 19 1 0 -1.185991 -0.365381 2.528146 20 1 0 0.437328 -0.327385 3.225357 21 6 0 -0.180558 1.572274 2.353320 22 1 0 -1.127210 1.950988 2.783137 23 1 0 0.627159 1.958817 3.009725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434140 0.000000 3 C 2.324801 1.443400 0.000000 4 C 1.410341 2.289653 2.295239 0.000000 5 H 1.086048 2.053400 3.187024 2.232544 0.000000 6 H 3.013792 2.082636 1.097661 2.996566 3.962560 7 H 3.054469 2.073527 1.098492 3.002089 3.699208 8 H 2.291562 3.340429 3.266473 1.067874 2.854625 9 O 2.302147 2.330456 1.462429 1.386182 3.240277 10 C 1.907967 2.659720 3.584929 2.751794 2.309195 11 H 2.340725 2.782769 3.992427 3.526177 2.367351 12 C 3.127899 4.012171 3.980391 2.492422 3.933013 13 H 3.893401 4.727418 4.416811 2.918886 4.716264 14 C 2.576027 3.751128 4.537347 2.986663 2.765937 15 H 3.194629 4.421005 5.371753 3.745258 3.012256 16 C 3.082798 4.282349 4.656459 2.809919 3.542851 17 H 3.889408 5.192277 5.536503 3.469563 4.187796 18 C 3.162746 3.533271 3.411676 2.875137 4.126366 19 H 3.240056 3.291411 2.737119 2.735430 4.308989 20 H 4.253158 4.553090 4.362212 3.957309 5.187372 21 C 2.699082 2.900936 3.343553 3.139628 3.480601 22 H 2.810110 2.435947 2.807891 3.383512 3.617444 23 H 3.701705 3.891551 4.392426 4.203616 4.346187 6 7 8 9 10 6 H 0.000000 7 H 1.862464 0.000000 8 H 3.938543 3.865266 0.000000 9 O 2.083275 2.080577 2.063284 0.000000 10 C 3.754632 4.547436 3.378291 3.618898 0.000000 11 H 4.181183 4.837050 4.236378 4.337145 1.097520 12 C 4.025723 4.970318 2.436901 3.095992 2.738458 13 H 4.461667 5.308725 2.574898 3.283387 3.800301 14 C 4.813888 5.475548 3.162009 4.144359 1.406517 15 H 5.745755 6.228681 3.810945 5.012086 2.173832 16 C 4.887135 5.609697 2.621013 3.867499 2.404437 17 H 5.850249 6.419207 2.962533 4.585709 3.385773 18 C 3.088832 4.489047 3.310791 3.010825 2.549793 19 H 2.294560 3.743036 3.271149 2.351487 3.211427 20 H 3.849799 5.423010 4.290358 3.995270 3.380078 21 C 3.063231 4.419540 3.848628 3.484994 1.520292 22 H 2.345590 3.811882 4.282299 3.389097 2.169795 23 H 3.988285 5.454673 4.829779 4.577091 2.132146 11 12 13 14 15 11 H 0.000000 12 C 3.835725 0.000000 13 H 4.896652 1.087582 0.000000 14 C 2.162435 2.406533 3.392261 0.000000 15 H 2.502790 3.388321 4.289642 1.082198 0.000000 16 C 3.400778 1.377878 2.150320 1.406605 2.166783 17 H 4.296606 2.147650 2.494239 2.159306 2.489119 18 C 3.516353 1.499058 2.195864 2.936250 4.014659 19 H 4.097668 2.139797 2.474710 3.776811 4.852748 20 H 4.275592 2.134068 2.573898 3.648238 4.677361 21 C 2.194599 2.533581 3.508530 2.503184 3.463935 22 H 2.483684 3.380304 4.246241 3.417690 4.315577 23 H 2.540964 3.162091 4.123302 2.898592 3.717454 16 17 18 19 20 16 C 0.000000 17 H 1.088712 0.000000 18 C 2.529782 3.504791 0.000000 19 H 3.341268 4.256666 1.111415 0.000000 20 H 3.138636 3.994185 1.110039 1.767119 0.000000 21 C 2.891280 3.976063 1.538893 2.189969 2.179664 22 H 3.876937 4.964543 2.187431 2.331103 2.798986 23 H 3.364360 4.379958 2.178745 2.986859 2.304182 21 22 23 21 C 0.000000 22 H 1.106489 0.000000 23 H 1.110265 1.768959 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 -0.667116 0.892295 -0.776966 2 8 0 -1.787125 1.077089 0.099496 3 6 0 -2.382389 -0.216943 0.333048 4 6 0 -0.653999 -0.465953 -1.156510 5 1 0 -0.610286 1.747591 -1.443853 6 1 0 -2.241372 -0.497338 1.384881 7 1 0 -3.420948 -0.193686 -0.024079 8 1 0 -0.153662 -1.031136 -1.911883 9 8 0 -1.645932 -1.172101 -0.493997 10 6 0 0.854215 1.323933 0.290544 11 1 0 0.641279 2.386994 0.461166 12 6 0 1.417196 -1.331233 -0.073179 13 1 0 1.405298 -2.378176 -0.367465 14 6 0 1.900239 0.970985 -0.580978 15 1 0 2.391576 1.713464 -1.196174 16 6 0 2.131743 -0.399882 -0.794674 17 1 0 2.776427 -0.709717 -1.615453 18 6 0 0.797883 -1.034019 1.259220 19 1 0 -0.194086 -1.531496 1.320520 20 1 0 1.413494 -1.505036 2.053797 21 6 0 0.660012 0.473543 1.535699 22 1 0 -0.317902 0.693631 2.004274 23 1 0 1.427934 0.788644 2.273057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9041370 1.0755780 1.0036584 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3422066526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Exo\MOsExoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.019219 -0.001313 0.007455 Ang= 2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.385837520139E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9999 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 -0.004625963 -0.005498924 -0.002413535 2 8 -0.000003836 0.000068498 -0.000363389 3 6 -0.000000652 -0.000324847 0.000176942 4 6 0.002401903 0.004786747 0.001204294 5 1 0.001540541 0.000077048 0.000885104 6 1 0.000033667 0.000168782 -0.000045782 7 1 -0.000000371 -0.000088695 0.000101150 8 1 -0.001305610 0.000211787 -0.000205474 9 8 -0.000423254 0.000303593 0.000069777 10 6 0.005459583 0.000653848 0.001602978 11 1 -0.000682883 -0.000274652 -0.000601673 12 6 -0.000340804 0.001053173 -0.004201529 13 1 0.001150950 0.000410058 0.000801021 14 6 -0.003470229 0.004154136 0.000432138 15 1 0.000115354 0.000211366 0.000193418 16 6 -0.000812898 -0.005629826 0.003046722 17 1 0.000508752 0.000033918 0.000587513 18 6 0.000530936 -0.000513441 -0.000279867 19 1 0.000040311 -0.000103073 0.000329612 20 1 0.000272701 0.000098705 -0.000233918 21 6 -0.000147929 0.000190368 -0.000683841 22 1 -0.000217824 0.000148708 -0.000405252 23 1 -0.000022446 -0.000137277 0.000003591 ------------------------------------------------------------------- Cartesian Forces: Max 0.005629826 RMS 0.001791109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003725075 RMS 0.000658048 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 --- -0.05020 0.00208 0.00303 0.00406 0.00998 Eigenvalues --- 0.01163 0.01478 0.01624 0.01850 0.02090 Eigenvalues --- 0.02279 0.02425 0.02887 0.02993 0.03133 Eigenvalues --- 0.03302 0.03570 0.03912 0.04019 0.04192 Eigenvalues --- 0.04655 0.05580 0.05698 0.06068 0.06479 Eigenvalues --- 0.06660 0.06778 0.06962 0.07027 0.07623 Eigenvalues --- 0.08569 0.08810 0.09019 0.09089 0.09942 Eigenvalues --- 0.10052 0.10344 0.12246 0.14579 0.19129 Eigenvalues --- 0.23557 0.24091 0.24210 0.25131 0.25252 Eigenvalues --- 0.25280 0.25832 0.26167 0.26288 0.26470 Eigenvalues --- 0.26879 0.27434 0.28857 0.31530 0.31690 Eigenvalues --- 0.31911 0.32963 0.33132 0.34549 0.35569 Eigenvalues --- 0.43131 0.46337 0.62107 Eigenvectors required to have negative eigenvalues: R11 R4 D4 D10 D60 1 0.57853 0.47623 0.21727 0.18163 0.14985 D69 D29 D59 D8 D68 1 -0.14741 -0.14727 0.14594 -0.13432 -0.12722 RFO step: Lambda0=1.311631557D-04 Lambda=-7.43368002D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02053698 RMS(Int)= 0.00035538 Iteration 2 RMS(Cart)= 0.00039387 RMS(Int)= 0.00013817 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00013817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71013 0.00008 0.00000 -0.00603 -0.00599 2.70414 R2 2.66516 -0.00372 0.00000 -0.01361 -0.01358 2.65157 R3 2.05233 -0.00047 0.00000 -0.00407 -0.00407 2.04826 R4 3.60554 0.00206 0.00000 0.05876 0.05872 3.66425 R5 2.72763 -0.00037 0.00000 0.00230 0.00222 2.72985 R6 2.07428 -0.00005 0.00000 -0.00047 -0.00047 2.07381 R7 2.07585 -0.00003 0.00000 0.00023 0.00023 2.07608 R8 2.76359 -0.00061 0.00000 -0.00362 -0.00371 2.75988 R9 2.01799 -0.00056 0.00000 0.00066 0.00066 2.01865 R10 2.61950 0.00052 0.00000 0.01080 0.01084 2.63034 R11 4.70999 0.00084 0.00000 -0.10516 -0.10516 4.60483 R12 2.07401 -0.00018 0.00000 -0.00372 -0.00372 2.07029 R13 2.65793 -0.00293 0.00000 -0.00700 -0.00705 2.65088 R14 2.87294 -0.00104 0.00000 -0.00430 -0.00423 2.86871 R15 2.05523 -0.00058 0.00000 -0.00038 -0.00038 2.05486 R16 2.60381 -0.00373 0.00000 -0.00300 -0.00291 2.60090 R17 2.83281 -0.00045 0.00000 0.00340 0.00335 2.83616 R18 2.04506 0.00003 0.00000 0.00087 0.00087 2.04593 R19 2.65810 0.00348 0.00000 0.00096 0.00100 2.65910 R20 2.05737 -0.00014 0.00000 -0.00070 -0.00070 2.05667 R21 2.10027 0.00005 0.00000 0.00126 0.00126 2.10153 R22 2.09767 -0.00007 0.00000 -0.00169 -0.00169 2.09598 R23 2.90809 0.00027 0.00000 0.00148 0.00152 2.90960 R24 2.09096 0.00008 0.00000 -0.00039 -0.00039 2.09058 R25 2.09810 -0.00006 0.00000 0.00066 0.00066 2.09876 A1 1.87112 0.00043 0.00000 0.00821 0.00815 1.87927 A2 1.89090 -0.00009 0.00000 0.00666 0.00610 1.89699 A3 1.82515 -0.00037 0.00000 -0.00645 -0.00641 1.81874 A4 2.20521 0.00024 0.00000 0.01986 0.01940 2.22461 A5 1.94017 0.00022 0.00000 -0.00652 -0.00654 1.93363 A6 1.69479 -0.00063 0.00000 -0.02947 -0.02916 1.66563 A7 1.88120 0.00009 0.00000 -0.00177 -0.00177 1.87943 A8 1.90825 0.00010 0.00000 -0.00233 -0.00233 1.90591 A9 1.89475 0.00022 0.00000 0.00015 0.00022 1.89497 A10 1.86122 -0.00083 0.00000 -0.00071 -0.00085 1.86036 A11 2.02462 -0.00004 0.00000 -0.00120 -0.00121 2.02341 A12 1.88639 0.00033 0.00000 0.00377 0.00378 1.89017 A13 1.88187 0.00014 0.00000 0.00039 0.00045 1.88232 A14 2.35242 0.00014 0.00000 0.00876 0.00808 2.36049 A15 1.93406 0.00011 0.00000 -0.00455 -0.00464 1.92942 A16 1.79784 0.00049 0.00000 0.01603 0.01583 1.81367 A17 1.98640 -0.00030 0.00000 -0.01075 -0.01099 1.97541 A18 1.30193 -0.00015 0.00000 0.02345 0.02323 1.32516 A19 1.78243 -0.00011 0.00000 -0.00067 -0.00052 1.78191 A20 1.87332 0.00020 0.00000 -0.00011 -0.00012 1.87320 A21 1.72279 0.00000 0.00000 -0.01200 -0.01189 1.71090 A22 1.76149 0.00001 0.00000 -0.01557 -0.01561 1.74588 A23 1.80272 -0.00055 0.00000 -0.00818 -0.00814 1.79457 A24 2.07565 -0.00004 0.00000 0.01051 0.01030 2.08594 A25 1.97109 0.00028 0.00000 0.01086 0.01064 1.98173 A26 2.05119 0.00009 0.00000 0.00135 0.00108 2.05227 A27 1.77980 0.00072 0.00000 0.01880 0.01876 1.79857 A28 1.53948 0.00045 0.00000 0.02760 0.02762 1.56710 A29 1.54498 -0.00052 0.00000 -0.00070 -0.00065 1.54433 A30 2.11141 -0.00005 0.00000 -0.00002 -0.00074 2.11067 A31 2.01180 -0.00002 0.00000 -0.00517 -0.00537 2.00642 A32 2.14795 -0.00004 0.00000 -0.00257 -0.00291 2.14504 A33 2.11499 -0.00007 0.00000 0.00167 0.00169 2.11668 A34 2.05003 -0.00003 0.00000 0.00047 0.00038 2.05041 A35 2.10315 0.00014 0.00000 -0.00062 -0.00058 2.10257 A36 2.08732 -0.00012 0.00000 -0.00154 -0.00148 2.08583 A37 2.10538 -0.00001 0.00000 0.00144 0.00141 2.10679 A38 2.08214 0.00011 0.00000 0.00016 0.00014 2.08228 A39 1.90605 -0.00004 0.00000 -0.00324 -0.00325 1.90280 A40 1.89967 -0.00006 0.00000 0.00538 0.00540 1.90507 A41 1.97244 0.00014 0.00000 -0.00341 -0.00343 1.96901 A42 1.83959 0.00003 0.00000 -0.00141 -0.00140 1.83819 A43 1.92690 -0.00002 0.00000 -0.00043 -0.00044 1.92646 A44 1.91428 -0.00005 0.00000 0.00332 0.00332 1.91760 A45 1.97076 -0.00003 0.00000 -0.00280 -0.00269 1.96806 A46 1.92674 -0.00012 0.00000 0.00138 0.00135 1.92810 A47 1.87217 -0.00004 0.00000 -0.00194 -0.00199 1.87018 A48 1.92850 0.00008 0.00000 0.00224 0.00219 1.93069 A49 1.91281 0.00002 0.00000 -0.00257 -0.00260 1.91021 A50 1.84792 0.00010 0.00000 0.00394 0.00397 1.85188 D1 0.08409 0.00001 0.00000 -0.01364 -0.01367 0.07042 D2 2.51259 0.00063 0.00000 0.02612 0.02598 2.53857 D3 -1.97715 -0.00026 0.00000 -0.00681 -0.00678 -1.98393 D4 2.89816 -0.00030 0.00000 -0.05483 -0.05488 2.84328 D5 -0.07478 0.00014 0.00000 -0.00031 -0.00032 -0.07510 D6 -1.96968 -0.00002 0.00000 -0.00554 -0.00555 -1.97524 D7 0.63691 -0.00091 0.00000 -0.09547 -0.09576 0.54115 D8 -2.33602 -0.00048 0.00000 -0.04096 -0.04121 -2.37723 D9 2.05226 -0.00063 0.00000 -0.04618 -0.04644 2.00582 D10 -1.40015 -0.00039 0.00000 -0.06120 -0.06128 -1.46143 D11 1.91011 0.00005 0.00000 -0.00669 -0.00673 1.90338 D12 0.01520 -0.00011 0.00000 -0.01191 -0.01196 0.00324 D13 -1.12854 0.00025 0.00000 0.01359 0.01362 -1.11493 D14 3.02770 0.00029 0.00000 0.01098 0.01092 3.03862 D15 0.89925 0.00039 0.00000 0.01877 0.01872 0.91797 D16 3.14111 -0.00015 0.00000 0.01060 0.01064 -3.13143 D17 1.01416 -0.00011 0.00000 0.00799 0.00795 1.02211 D18 -1.11429 -0.00001 0.00000 0.01578 0.01575 -1.09854 D19 0.81056 -0.00014 0.00000 0.00951 0.00942 0.81999 D20 -1.31638 -0.00010 0.00000 0.00689 0.00673 -1.30966 D21 2.83835 0.00000 0.00000 0.01469 0.01453 2.85288 D22 1.97244 -0.00006 0.00000 0.02513 0.02511 1.99755 D23 -2.08652 0.00011 0.00000 0.02210 0.02213 -2.06439 D24 -0.06308 -0.00005 0.00000 0.02226 0.02232 -0.04076 D25 0.01817 0.00018 0.00000 -0.02214 -0.02222 -0.00405 D26 -2.03185 0.00033 0.00000 -0.02096 -0.02096 -2.05281 D27 2.05022 0.00008 0.00000 -0.02213 -0.02218 2.02804 D28 0.03507 -0.00018 0.00000 0.01390 0.01399 0.04906 D29 -2.97592 0.00012 0.00000 0.05418 0.05375 -2.92217 D30 1.94004 0.00036 0.00000 0.03003 0.02992 1.96995 D31 3.13205 0.00000 0.00000 0.00925 0.00899 3.14105 D32 -1.03381 0.00012 0.00000 0.01729 0.01730 -1.01651 D33 1.11565 0.00009 0.00000 0.01334 0.01323 1.12888 D34 -0.82399 0.00006 0.00000 0.01712 0.01709 -0.80690 D35 1.29334 0.00018 0.00000 0.02517 0.02540 1.31873 D36 -2.84039 0.00015 0.00000 0.02121 0.02133 -2.81907 D37 1.12489 -0.00025 0.00000 0.00889 0.00870 1.13360 D38 -3.04097 -0.00014 0.00000 0.01693 0.01701 -3.02396 D39 -0.89151 -0.00017 0.00000 0.01297 0.01294 -0.87857 D40 1.69137 0.00051 0.00000 0.01807 0.01801 1.70938 D41 -1.26578 0.00029 0.00000 0.00887 0.00879 -1.25699 D42 -0.16620 0.00053 0.00000 0.03849 0.03855 -0.12766 D43 -3.12335 0.00030 0.00000 0.02930 0.02932 -3.09403 D44 -2.64786 -0.00010 0.00000 -0.00108 -0.00111 -2.64897 D45 0.67818 -0.00032 0.00000 -0.01028 -0.01033 0.66785 D46 1.18152 -0.00012 0.00000 -0.03847 -0.03850 1.14302 D47 -0.98693 -0.00011 0.00000 -0.04041 -0.04043 -1.02736 D48 -2.99253 -0.00014 0.00000 -0.04472 -0.04472 -3.03725 D49 3.02453 -0.00030 0.00000 -0.05240 -0.05246 2.97206 D50 0.85607 -0.00029 0.00000 -0.05434 -0.05439 0.80168 D51 -1.14952 -0.00032 0.00000 -0.05865 -0.05868 -1.20820 D52 -0.73904 0.00018 0.00000 -0.01497 -0.01496 -0.75400 D53 -2.90750 0.00019 0.00000 -0.01691 -0.01689 -2.92439 D54 1.37009 0.00016 0.00000 -0.02122 -0.02118 1.34891 D55 1.10079 -0.00080 0.00000 -0.00964 -0.00965 1.09114 D56 -1.90135 -0.00072 0.00000 -0.01015 -0.01019 -1.91154 D57 2.89680 0.00031 0.00000 0.02917 0.02922 2.92602 D58 -0.10534 0.00039 0.00000 0.02866 0.02869 -0.07665 D59 -0.41876 -0.00047 0.00000 -0.02701 -0.02697 -0.44573 D60 2.86228 -0.00039 0.00000 -0.02752 -0.02751 2.83477 D61 0.94385 0.00020 0.00000 -0.03755 -0.03758 0.90627 D62 2.94375 0.00017 0.00000 -0.03804 -0.03808 2.90567 D63 -1.20820 0.00016 0.00000 -0.03224 -0.03227 -1.24047 D64 -0.84602 -0.00035 0.00000 -0.05765 -0.05760 -0.90362 D65 1.15388 -0.00037 0.00000 -0.05815 -0.05810 1.09578 D66 -2.99808 -0.00039 0.00000 -0.05234 -0.05229 -3.05037 D67 2.46043 0.00039 0.00000 -0.00487 -0.00489 2.45553 D68 -1.82286 0.00036 0.00000 -0.00537 -0.00540 -1.82825 D69 0.30837 0.00035 0.00000 0.00044 0.00041 0.30879 D70 -0.09337 0.00051 0.00000 0.03188 0.03186 -0.06152 D71 2.91064 0.00042 0.00000 0.03249 0.03249 2.94313 D72 -3.05184 0.00030 0.00000 0.02249 0.02246 -3.02937 D73 -0.04783 0.00022 0.00000 0.02310 0.02309 -0.02473 D74 0.24694 -0.00014 0.00000 0.01751 0.01750 0.26444 D75 2.41443 -0.00026 0.00000 0.01897 0.01896 2.43339 D76 -1.83890 -0.00009 0.00000 0.02354 0.02352 -1.81539 D77 -1.89354 -0.00017 0.00000 0.02447 0.02447 -1.86907 D78 0.27395 -0.00029 0.00000 0.02593 0.02593 0.29988 D79 2.30380 -0.00011 0.00000 0.03050 0.03049 2.33429 D80 2.36996 -0.00016 0.00000 0.02448 0.02448 2.39444 D81 -1.74573 -0.00028 0.00000 0.02594 0.02594 -1.71979 D82 0.28412 -0.00010 0.00000 0.03051 0.03049 0.31461 Item Value Threshold Converged? Maximum Force 0.003725 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.074680 0.001800 NO RMS Displacement 0.020594 0.001200 NO Predicted change in Energy=-3.398873D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537681 1.635135 0.015610 2 8 0 -2.614286 2.075408 0.849129 3 6 0 -3.297680 0.901173 1.339987 4 6 0 -1.616543 0.237420 -0.079319 5 1 0 -1.412586 2.344874 -0.793987 6 1 0 -3.170106 0.837780 2.428112 7 1 0 -4.334825 0.923098 0.978318 8 1 0 -1.208437 -0.502783 -0.732506 9 8 0 -2.636139 -0.250660 0.732860 10 6 0 0.058521 2.170637 0.977510 11 1 0 -0.094944 3.254633 0.937090 12 6 0 0.378802 -0.542327 1.081908 13 1 0 0.303317 -1.624030 1.000512 14 6 0 1.040909 1.581069 0.168105 15 1 0 1.571301 2.155553 -0.580765 16 6 0 1.161962 0.179790 0.210406 17 1 0 1.776753 -0.324468 -0.532724 18 6 0 -0.179881 0.038016 2.348230 19 1 0 -1.215602 -0.339805 2.494032 20 1 0 0.397809 -0.349659 3.212053 21 6 0 -0.164606 1.577611 2.357010 22 1 0 -1.096473 1.973947 2.802443 23 1 0 0.663188 1.935486 3.005198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430969 0.000000 3 C 2.321696 1.444575 0.000000 4 C 1.403153 2.288167 2.298091 0.000000 5 H 1.083894 2.053418 3.192444 2.234662 0.000000 6 H 3.020058 2.081789 1.097411 3.010183 3.967636 7 H 3.042666 2.074792 1.098615 2.996300 3.701621 8 H 2.288837 3.335424 3.260561 1.068225 2.855628 9 O 2.297233 2.329074 1.460465 1.391917 3.250406 10 C 1.939040 2.677582 3.606524 2.767680 2.309267 11 H 2.356563 2.783055 3.994824 3.528729 2.358065 12 C 3.090509 3.983127 3.958133 2.436771 3.881235 13 H 3.870589 4.713933 4.411243 2.883902 4.681532 14 C 2.583661 3.750815 4.545208 2.988086 2.743839 15 H 3.208157 4.423817 5.382354 3.754068 2.997480 16 C 3.073117 4.273334 4.656689 2.794163 3.510654 17 H 3.889241 5.191354 5.546090 3.469258 4.167197 18 C 3.136165 3.510641 3.388549 2.827853 4.088360 19 H 3.185389 3.239641 2.684566 2.667598 4.249397 20 H 4.231168 4.531785 4.327338 3.903256 5.156200 21 C 2.714922 2.919322 3.362745 3.136867 3.474900 22 H 2.841813 2.475780 2.852181 3.404490 3.629301 23 H 3.724470 3.925563 4.419412 4.194621 4.348591 6 7 8 9 10 6 H 0.000000 7 H 1.861653 0.000000 8 H 3.954082 3.838537 0.000000 9 O 2.084155 2.079301 2.061358 0.000000 10 C 3.782167 4.567039 3.417091 3.630940 0.000000 11 H 4.185803 4.838837 4.259765 4.334335 1.095551 12 C 4.038776 4.937255 2.411014 3.049061 2.733799 13 H 4.490347 5.291570 2.558504 3.255485 3.802624 14 C 4.836606 5.476120 3.195793 4.146668 1.402788 15 H 5.768085 6.231534 3.849249 5.021755 2.171854 16 C 4.911006 5.599720 2.640792 3.857955 2.401979 17 H 5.881224 6.418027 2.997177 4.591380 3.385067 18 C 3.096361 4.463585 3.292617 2.953973 2.546328 19 H 2.282791 3.690781 3.230660 2.264421 3.197741 20 H 3.841170 5.385844 4.261809 3.919316 3.385291 21 C 3.096035 4.440710 3.868169 3.476912 1.518054 22 H 2.393941 3.862466 4.317707 3.406262 2.168659 23 H 4.028911 5.487559 4.839273 4.563804 2.128952 11 12 13 14 15 11 H 0.000000 12 C 3.829141 0.000000 13 H 4.895302 1.087384 0.000000 14 C 2.163866 2.404628 3.392580 0.000000 15 H 2.507635 3.386014 4.288760 1.082660 0.000000 16 C 3.400374 1.376339 2.148326 1.407134 2.167290 17 H 4.298090 2.146804 2.492125 2.159560 2.488980 18 C 3.513568 1.500832 2.193677 2.936714 4.016169 19 H 4.074301 2.139447 2.487358 3.767165 4.842315 20 H 4.290592 2.138925 2.554186 3.661545 4.694533 21 C 2.198506 2.532848 3.508496 2.498917 3.460912 22 H 2.474421 3.386489 4.260493 3.415039 4.312319 23 H 2.567486 3.149520 4.101027 2.883987 3.705702 16 17 18 19 20 16 C 0.000000 17 H 1.088342 0.000000 18 C 2.528029 3.501387 0.000000 19 H 3.337325 4.256252 1.112081 0.000000 20 H 3.142313 3.990674 1.109147 1.765997 0.000000 21 C 2.884717 3.967033 1.539696 2.190856 2.182150 22 H 3.877909 4.966033 2.189584 2.337254 2.792812 23 H 3.337979 4.343307 2.177789 2.994677 2.309784 21 22 23 21 C 0.000000 22 H 1.106285 0.000000 23 H 1.110615 1.771721 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 -0.656175 0.870276 -0.804263 2 8 0 -1.774405 1.096523 0.059477 3 6 0 -2.389883 -0.183157 0.324811 4 6 0 -0.643058 -0.493050 -1.135938 5 1 0 -0.561821 1.713711 -1.478459 6 1 0 -2.279007 -0.423060 1.389923 7 1 0 -3.419291 -0.162531 -0.058396 8 1 0 -0.175901 -1.085287 -1.892326 9 8 0 -1.644220 -1.172822 -0.448176 10 6 0 0.883828 1.329424 0.280841 11 1 0 0.661660 2.393228 0.419387 12 6 0 1.376136 -1.337403 -0.064593 13 1 0 1.372016 -2.392012 -0.329519 14 6 0 1.917214 0.946552 -0.587108 15 1 0 2.423518 1.671045 -1.212343 16 6 0 2.127440 -0.431592 -0.778287 17 1 0 2.787316 -0.763995 -1.577386 18 6 0 0.757489 -1.015852 1.264458 19 1 0 -0.254312 -1.474706 1.313819 20 1 0 1.342574 -1.509392 2.067142 21 6 0 0.673414 0.497855 1.533321 22 1 0 -0.290266 0.755679 2.011564 23 1 0 1.464087 0.789389 2.256721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9114479 1.0813409 1.0058371 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6947378812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Exo\MOsExoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.009936 0.001871 0.005792 Ang= 1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.420231730641E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 0.9999 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 -0.005359859 -0.002779640 -0.003337818 2 8 0.000016745 0.000362939 -0.000073525 3 6 -0.000004555 -0.000095251 0.000324585 4 6 0.000044569 0.001325278 -0.000053991 5 1 0.001251775 0.000183087 0.000511711 6 1 0.000148739 0.000044660 -0.000040442 7 1 -0.000048587 0.000038171 0.000140580 8 1 -0.000817262 0.000474368 -0.000235169 9 8 -0.000610564 -0.000033328 -0.000540732 10 6 0.006349468 0.000599118 0.001634519 11 1 -0.000289071 -0.000052658 -0.000219998 12 6 0.001508046 -0.000106192 0.000426778 13 1 -0.000101620 0.000151411 -0.000111936 14 6 -0.002691534 0.004880489 0.000851171 15 1 -0.000070811 0.000101555 -0.000015584 16 6 0.000481288 -0.004641419 0.001114446 17 1 0.000162705 -0.000042348 0.000097525 18 6 -0.000057223 0.000015790 -0.000466568 19 1 0.000248532 -0.000297996 0.001012091 20 1 0.000611908 0.000232305 -0.000411658 21 6 -0.000252118 -0.000313340 -0.000422673 22 1 -0.000236960 -0.000125076 -0.000421689 23 1 -0.000283608 0.000078076 0.000238376 ------------------------------------------------------------------- Cartesian Forces: Max 0.006349468 RMS 0.001507058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003885730 RMS 0.000577915 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04898 0.00273 0.00306 0.00415 0.01007 Eigenvalues --- 0.01136 0.01470 0.01628 0.01788 0.02099 Eigenvalues --- 0.02289 0.02430 0.02870 0.02992 0.03133 Eigenvalues --- 0.03306 0.03588 0.03970 0.03998 0.04187 Eigenvalues --- 0.04661 0.05611 0.05704 0.06074 0.06479 Eigenvalues --- 0.06666 0.06779 0.06970 0.07033 0.07640 Eigenvalues --- 0.08579 0.08797 0.09019 0.09108 0.09959 Eigenvalues --- 0.10057 0.10351 0.12244 0.14588 0.19142 Eigenvalues --- 0.23548 0.24093 0.24204 0.25131 0.25252 Eigenvalues --- 0.25280 0.25824 0.26166 0.26288 0.26473 Eigenvalues --- 0.26879 0.27436 0.28837 0.31517 0.31679 Eigenvalues --- 0.31888 0.32935 0.33129 0.34554 0.35580 Eigenvalues --- 0.43099 0.46336 0.62141 Eigenvectors required to have negative eigenvalues: R4 R11 D4 D8 D69 1 0.52439 0.50433 0.17880 -0.16906 -0.15139 D10 D68 D60 D67 D59 1 0.13663 -0.13623 0.13397 -0.13249 0.13014 RFO step: Lambda0=3.239247496D-04 Lambda=-6.69293907D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01585605 RMS(Int)= 0.00029762 Iteration 2 RMS(Cart)= 0.00025948 RMS(Int)= 0.00019086 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70414 0.00015 0.00000 -0.00740 -0.00738 2.69676 R2 2.65157 -0.00091 0.00000 0.00498 0.00494 2.65651 R3 2.04826 -0.00012 0.00000 -0.00389 -0.00389 2.04438 R4 3.66425 0.00389 0.00000 0.06128 0.06130 3.72555 R5 2.72985 -0.00005 0.00000 0.00327 0.00314 2.73299 R6 2.07381 -0.00003 0.00000 -0.00024 -0.00024 2.07357 R7 2.07608 0.00000 0.00000 -0.00013 -0.00013 2.07595 R8 2.75988 0.00000 0.00000 -0.00201 -0.00211 2.75776 R9 2.01865 -0.00050 0.00000 -0.00049 -0.00049 2.01816 R10 2.63034 0.00030 0.00000 0.00613 0.00620 2.63654 R11 4.60483 0.00279 0.00000 -0.10977 -0.10991 4.49492 R12 2.07029 0.00000 0.00000 -0.00278 -0.00278 2.06751 R13 2.65088 -0.00266 0.00000 -0.00323 -0.00308 2.64781 R14 2.86871 -0.00015 0.00000 -0.00317 -0.00324 2.86547 R15 2.05486 -0.00014 0.00000 0.00033 0.00033 2.05519 R16 2.60090 -0.00114 0.00000 0.01147 0.01150 2.61241 R17 2.83616 -0.00022 0.00000 -0.00145 -0.00136 2.83480 R18 2.04593 0.00003 0.00000 0.00077 0.00077 2.04670 R19 2.65910 0.00373 0.00000 -0.00368 -0.00349 2.65561 R20 2.05667 0.00004 0.00000 -0.00108 -0.00108 2.05559 R21 2.10153 0.00000 0.00000 -0.00116 -0.00116 2.10037 R22 2.09598 -0.00008 0.00000 0.00076 0.00076 2.09675 R23 2.90960 0.00014 0.00000 -0.00110 -0.00109 2.90852 R24 2.09058 -0.00001 0.00000 -0.00016 -0.00016 2.09042 R25 2.09876 -0.00005 0.00000 0.00058 0.00058 2.09933 A1 1.87927 0.00016 0.00000 0.00557 0.00557 1.88484 A2 1.89699 -0.00003 0.00000 0.01224 0.01187 1.90886 A3 1.81874 -0.00021 0.00000 -0.00996 -0.00987 1.80887 A4 2.22461 0.00041 0.00000 0.01109 0.01078 2.23539 A5 1.93363 0.00000 0.00000 -0.00770 -0.00788 1.92575 A6 1.66563 -0.00052 0.00000 -0.01919 -0.01903 1.64660 A7 1.87943 0.00004 0.00000 -0.00119 -0.00117 1.87825 A8 1.90591 0.00003 0.00000 -0.00263 -0.00259 1.90332 A9 1.89497 0.00000 0.00000 -0.00152 -0.00150 1.89347 A10 1.86036 -0.00024 0.00000 0.00151 0.00138 1.86175 A11 2.02341 0.00000 0.00000 0.00050 0.00049 2.02390 A12 1.89017 0.00001 0.00000 0.00205 0.00208 1.89225 A13 1.88232 0.00018 0.00000 0.00026 0.00030 1.88262 A14 2.36049 0.00001 0.00000 -0.00834 -0.00982 2.35067 A15 1.92942 -0.00002 0.00000 -0.00518 -0.00546 1.92396 A16 1.81367 0.00002 0.00000 0.01100 0.01093 1.82460 A17 1.97541 -0.00006 0.00000 -0.00053 -0.00160 1.97381 A18 1.32516 0.00020 0.00000 0.04360 0.04400 1.36916 A19 1.78191 0.00012 0.00000 0.01012 0.01019 1.79210 A20 1.87320 0.00009 0.00000 0.00089 0.00102 1.87422 A21 1.71090 -0.00004 0.00000 -0.00583 -0.00585 1.70504 A22 1.74588 -0.00008 0.00000 -0.01995 -0.01983 1.72605 A23 1.79457 -0.00020 0.00000 -0.00613 -0.00606 1.78851 A24 2.08594 -0.00017 0.00000 0.00871 0.00852 2.09446 A25 1.98173 0.00019 0.00000 0.00394 0.00384 1.98557 A26 2.05227 0.00016 0.00000 0.00653 0.00621 2.05848 A27 1.79857 -0.00006 0.00000 -0.01475 -0.01484 1.78373 A28 1.56710 0.00008 0.00000 0.01733 0.01736 1.58446 A29 1.54433 0.00020 0.00000 0.02967 0.02989 1.57422 A30 2.11067 -0.00006 0.00000 -0.00445 -0.00440 2.10626 A31 2.00642 0.00014 0.00000 0.00168 0.00163 2.00805 A32 2.14504 -0.00013 0.00000 -0.00457 -0.00523 2.13981 A33 2.11668 -0.00007 0.00000 -0.00047 -0.00054 2.11614 A34 2.05041 -0.00003 0.00000 -0.00134 -0.00121 2.04920 A35 2.10257 0.00012 0.00000 0.00120 0.00113 2.10370 A36 2.08583 -0.00036 0.00000 -0.00481 -0.00482 2.08101 A37 2.10679 0.00014 0.00000 -0.00062 -0.00063 2.10616 A38 2.08228 0.00022 0.00000 0.00435 0.00433 2.08661 A39 1.90280 0.00015 0.00000 0.00708 0.00707 1.90987 A40 1.90507 -0.00014 0.00000 -0.00321 -0.00326 1.90181 A41 1.96901 0.00010 0.00000 -0.00231 -0.00224 1.96677 A42 1.83819 -0.00007 0.00000 -0.00376 -0.00374 1.83445 A43 1.92646 -0.00004 0.00000 0.00250 0.00249 1.92895 A44 1.91760 -0.00002 0.00000 -0.00039 -0.00044 1.91716 A45 1.96806 0.00033 0.00000 0.00163 0.00160 1.96966 A46 1.92810 0.00004 0.00000 0.00047 0.00045 1.92855 A47 1.87018 -0.00027 0.00000 -0.00116 -0.00113 1.86905 A48 1.93069 -0.00023 0.00000 0.00015 0.00022 1.93091 A49 1.91021 0.00003 0.00000 -0.00166 -0.00171 1.90850 A50 1.85188 0.00008 0.00000 0.00042 0.00041 1.85230 D1 0.07042 -0.00019 0.00000 -0.01396 -0.01403 0.05639 D2 2.53857 0.00051 0.00000 0.01837 0.01850 2.55707 D3 -1.98393 -0.00016 0.00000 -0.00278 -0.00267 -1.98660 D4 2.84328 -0.00009 0.00000 -0.06422 -0.06387 2.77941 D5 -0.07510 0.00034 0.00000 0.02247 0.02251 -0.05259 D6 -1.97524 0.00021 0.00000 0.00769 0.00780 -1.96744 D7 0.54115 -0.00071 0.00000 -0.10451 -0.10441 0.43674 D8 -2.37723 -0.00028 0.00000 -0.01782 -0.01804 -2.39526 D9 2.00582 -0.00041 0.00000 -0.03260 -0.03274 1.97308 D10 -1.46143 -0.00026 0.00000 -0.07688 -0.07653 -1.53796 D11 1.90338 0.00017 0.00000 0.00981 0.00985 1.91323 D12 0.00324 0.00004 0.00000 -0.00497 -0.00485 -0.00162 D13 -1.11493 0.00019 0.00000 0.00640 0.00650 -1.10842 D14 3.03862 0.00040 0.00000 0.00449 0.00453 3.04315 D15 0.91797 0.00032 0.00000 0.00703 0.00708 0.92505 D16 -3.13143 0.00012 0.00000 0.00886 0.00888 -3.12255 D17 1.02211 0.00033 0.00000 0.00695 0.00690 1.02901 D18 -1.09854 0.00025 0.00000 0.00949 0.00946 -1.08908 D19 0.81999 -0.00005 0.00000 0.01139 0.01141 0.83140 D20 -1.30966 0.00016 0.00000 0.00948 0.00944 -1.30022 D21 2.85288 0.00009 0.00000 0.01202 0.01199 2.86487 D22 1.99755 -0.00009 0.00000 0.00308 0.00307 2.00063 D23 -2.06439 -0.00007 0.00000 0.00085 0.00089 -2.06350 D24 -0.04076 0.00001 0.00000 0.00119 0.00121 -0.03956 D25 -0.00405 0.00020 0.00000 0.01216 0.01218 0.00813 D26 -2.05281 0.00029 0.00000 0.01340 0.01343 -2.03938 D27 2.02804 0.00017 0.00000 0.01129 0.01129 2.03933 D28 0.04906 -0.00033 0.00000 -0.02181 -0.02178 0.02728 D29 -2.92217 -0.00001 0.00000 0.04530 0.04558 -2.87659 D30 1.96995 -0.00026 0.00000 -0.00646 -0.00658 1.96338 D31 3.14105 -0.00002 0.00000 0.00580 0.00568 -3.13646 D32 -1.01651 -0.00007 0.00000 0.00382 0.00361 -1.01291 D33 1.12888 -0.00021 0.00000 -0.00198 -0.00186 1.12702 D34 -0.80690 0.00001 0.00000 0.00044 0.00060 -0.80630 D35 1.31873 -0.00004 0.00000 -0.00154 -0.00148 1.31725 D36 -2.81907 -0.00018 0.00000 -0.00734 -0.00694 -2.82600 D37 1.13360 -0.00004 0.00000 0.00379 0.00380 1.13740 D38 -3.02396 -0.00009 0.00000 0.00181 0.00173 -3.02223 D39 -0.87857 -0.00023 0.00000 -0.00399 -0.00373 -0.88231 D40 1.70938 0.00007 0.00000 0.00722 0.00717 1.71654 D41 -1.25699 -0.00003 0.00000 0.01103 0.01095 -1.24604 D42 -0.12766 0.00022 0.00000 0.02393 0.02401 -0.10364 D43 -3.09403 0.00012 0.00000 0.02774 0.02779 -3.06623 D44 -2.64897 -0.00016 0.00000 -0.01001 -0.01004 -2.65901 D45 0.66785 -0.00026 0.00000 -0.00620 -0.00626 0.66158 D46 1.14302 -0.00006 0.00000 -0.01309 -0.01298 1.13004 D47 -1.02736 -0.00003 0.00000 -0.01486 -0.01480 -1.04216 D48 -3.03725 0.00000 0.00000 -0.01495 -0.01489 -3.05214 D49 2.97206 -0.00013 0.00000 -0.02152 -0.02146 2.95061 D50 0.80168 -0.00011 0.00000 -0.02329 -0.02327 0.77841 D51 -1.20820 -0.00008 0.00000 -0.02338 -0.02337 -1.23157 D52 -0.75400 0.00010 0.00000 0.01203 0.01210 -0.74190 D53 -2.92439 0.00013 0.00000 0.01027 0.01028 -2.91410 D54 1.34891 0.00016 0.00000 0.01018 0.01019 1.35910 D55 1.09114 0.00006 0.00000 0.01013 0.01021 1.10135 D56 -1.91154 0.00009 0.00000 0.01880 0.01886 -1.89267 D57 2.92602 0.00003 0.00000 0.00282 0.00278 2.92880 D58 -0.07665 0.00006 0.00000 0.01149 0.01143 -0.06523 D59 -0.44573 -0.00023 0.00000 -0.03656 -0.03651 -0.48225 D60 2.83477 -0.00020 0.00000 -0.02788 -0.02786 2.80691 D61 0.90627 0.00022 0.00000 0.00818 0.00827 0.91454 D62 2.90567 0.00015 0.00000 0.00580 0.00587 2.91155 D63 -1.24047 0.00010 0.00000 0.00142 0.00146 -1.23901 D64 -0.90362 0.00018 0.00000 0.01033 0.01028 -0.89334 D65 1.09578 0.00011 0.00000 0.00795 0.00789 1.10366 D66 -3.05037 0.00005 0.00000 0.00357 0.00348 -3.04689 D67 2.45553 0.00045 0.00000 0.04823 0.04821 2.50375 D68 -1.82825 0.00038 0.00000 0.04586 0.04582 -1.78244 D69 0.30879 0.00033 0.00000 0.04147 0.04141 0.35019 D70 -0.06152 0.00020 0.00000 0.01807 0.01809 -0.04343 D71 2.94313 0.00017 0.00000 0.00913 0.00915 2.95228 D72 -3.02937 0.00012 0.00000 0.02202 0.02202 -3.00736 D73 -0.02473 0.00009 0.00000 0.01308 0.01308 -0.01165 D74 0.26444 -0.00030 0.00000 -0.02944 -0.02939 0.23505 D75 2.43339 -0.00018 0.00000 -0.02749 -0.02744 2.40596 D76 -1.81539 -0.00020 0.00000 -0.02788 -0.02783 -1.84322 D77 -1.86907 -0.00054 0.00000 -0.03879 -0.03879 -1.90787 D78 0.29988 -0.00042 0.00000 -0.03684 -0.03684 0.26304 D79 2.33429 -0.00044 0.00000 -0.03724 -0.03724 2.29705 D80 2.39444 -0.00042 0.00000 -0.03544 -0.03543 2.35900 D81 -1.71979 -0.00030 0.00000 -0.03350 -0.03348 -1.75327 D82 0.31461 -0.00032 0.00000 -0.03389 -0.03388 0.28074 Item Value Threshold Converged? Maximum Force 0.003886 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.080595 0.001800 NO RMS Displacement 0.015826 0.001200 NO Predicted change in Energy=-1.933074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538836 1.621951 0.006279 2 8 0 -2.611420 2.065417 0.836590 3 6 0 -3.295006 0.891491 1.332784 4 6 0 -1.601649 0.219791 -0.072326 5 1 0 -1.392237 2.329451 -0.798907 6 1 0 -3.167616 0.836105 2.421241 7 1 0 -4.331845 0.912936 0.970422 8 1 0 -1.223021 -0.511993 -0.751796 9 8 0 -2.634530 -0.262820 0.731928 10 6 0 0.074206 2.181373 0.992111 11 1 0 -0.093708 3.261537 0.946745 12 6 0 0.344497 -0.530277 1.071224 13 1 0 0.260668 -1.611011 0.983069 14 6 0 1.044770 1.588197 0.173944 15 1 0 1.573369 2.162120 -0.577211 16 6 0 1.151360 0.187374 0.208062 17 1 0 1.761832 -0.322494 -0.533967 18 6 0 -0.180722 0.045136 2.353166 19 1 0 -1.211140 -0.330984 2.532435 20 1 0 0.421571 -0.347628 3.198201 21 6 0 -0.158192 1.584036 2.366326 22 1 0 -1.089356 1.983733 2.810014 23 1 0 0.669776 1.934456 3.018875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427066 0.000000 3 C 2.318905 1.446236 0.000000 4 C 1.405766 2.291747 2.300646 0.000000 5 H 1.081838 2.056933 3.198807 2.241081 0.000000 6 H 3.017038 2.081269 1.097285 3.008317 3.968804 7 H 3.038614 2.075087 1.098545 3.003622 3.711919 8 H 2.286511 3.330716 3.257048 1.067963 2.846868 9 O 2.297710 2.330703 1.459346 1.395199 3.256780 10 C 1.971477 2.692624 3.623734 2.790936 2.319511 11 H 2.379310 2.789572 4.001806 3.544660 2.366910 12 C 3.051743 3.940829 3.916098 2.378611 3.832973 13 H 3.826797 4.667598 4.362068 2.816721 4.629771 14 C 2.589260 3.746273 4.545543 2.989434 2.726701 15 H 3.212174 4.418217 5.381789 3.756100 2.978585 16 C 3.055467 4.252130 4.640145 2.767440 3.474531 17 H 3.868738 5.167773 5.525407 3.438050 4.129305 18 C 3.136670 3.505686 3.384711 2.816478 4.076939 19 H 3.209798 3.252601 2.697427 2.690842 4.267148 20 H 4.232116 4.538616 4.339142 3.887381 5.141355 21 C 2.734491 2.930896 3.374527 3.145117 3.478105 22 H 2.862490 2.493542 2.870556 3.417867 3.638072 23 H 3.748514 3.942812 4.432852 4.201781 4.356992 6 7 8 9 10 6 H 0.000000 7 H 1.861776 0.000000 8 H 3.958154 3.829000 0.000000 9 O 2.084609 2.078499 2.062979 0.000000 10 C 3.789666 4.585051 3.460958 3.657735 0.000000 11 H 4.183990 4.845441 4.289513 4.350059 1.094078 12 C 4.003059 4.895018 2.404340 3.010192 2.726236 13 H 4.450825 5.240386 2.533561 3.203570 3.796976 14 C 4.833237 5.477075 3.226557 4.156303 1.401160 15 H 5.764197 6.231146 3.873132 5.029969 2.170399 16 C 4.896178 5.583294 2.654830 3.848385 2.398130 17 H 5.863024 6.397060 2.998784 4.575374 3.383245 18 C 3.090599 4.460592 3.322284 2.957097 2.545775 19 H 2.280846 3.704865 3.289237 2.296195 3.215066 20 H 3.858388 5.398795 4.281843 3.928034 3.373921 21 C 3.101460 4.451776 3.905110 3.494909 1.516340 22 H 2.405693 3.878716 4.351207 3.428265 2.167420 23 H 4.035978 5.500534 4.877064 4.580020 2.126839 11 12 13 14 15 11 H 0.000000 12 C 3.819081 0.000000 13 H 4.885553 1.087558 0.000000 14 C 2.166430 2.404876 3.391818 0.000000 15 H 2.512032 3.387694 4.288843 1.083069 0.000000 16 C 3.397989 1.382425 2.151315 1.405287 2.166649 17 H 4.298932 2.151430 2.493023 2.160106 2.492127 18 C 3.511528 1.500110 2.194268 2.938005 4.018154 19 H 4.082802 2.143562 2.491028 3.786141 4.861991 20 H 4.284932 2.136196 2.555159 3.644438 4.677522 21 C 2.198494 2.529883 3.506732 2.500734 3.463653 22 H 2.468981 3.376325 4.252349 3.414645 4.312217 23 H 2.576388 3.158173 4.108796 2.890354 3.714855 16 17 18 19 20 16 C 0.000000 17 H 1.087772 0.000000 18 C 2.529060 3.499171 0.000000 19 H 3.354521 4.271001 1.111470 0.000000 20 H 3.124060 3.965603 1.109552 1.763311 0.000000 21 C 2.885082 3.966490 1.539122 2.191710 2.181621 22 H 3.875289 4.962878 2.189174 2.334479 2.805144 23 H 3.344382 4.348459 2.176245 2.984407 2.302536 21 22 23 21 C 0.000000 22 H 1.106202 0.000000 23 H 1.110920 1.772172 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 -0.649218 0.845750 -0.835614 2 8 0 -1.755248 1.115904 0.024753 3 6 0 -2.387263 -0.147405 0.334926 4 6 0 -0.641056 -0.532422 -1.112656 5 1 0 -0.525500 1.666529 -1.529436 6 1 0 -2.274156 -0.350760 1.407255 7 1 0 -3.418149 -0.123466 -0.043891 8 1 0 -0.216053 -1.141683 -1.879937 9 8 0 -1.661016 -1.172358 -0.407856 10 6 0 0.918567 1.334677 0.255130 11 1 0 0.697910 2.401239 0.358878 12 6 0 1.322006 -1.344996 -0.043122 13 1 0 1.293357 -2.404989 -0.284736 14 6 0 1.929965 0.909979 -0.616624 15 1 0 2.440966 1.608961 -1.267269 16 6 0 2.105488 -0.474919 -0.778121 17 1 0 2.751963 -0.844982 -1.570819 18 6 0 0.749047 -0.982795 1.295107 19 1 0 -0.264062 -1.428566 1.396414 20 1 0 1.356948 -1.462845 2.089534 21 6 0 0.694876 0.537980 1.525768 22 1 0 -0.261761 0.826409 2.000466 23 1 0 1.494199 0.830693 2.239592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9051689 1.0842202 1.0097213 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.7242769740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Exo\MOsExoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.014605 -0.001978 0.006368 Ang= 1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.445604820527E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9999 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 -0.003174627 -0.004611101 -0.001788757 2 8 -0.000214468 -0.000096680 -0.000276195 3 6 0.000297342 0.000032104 0.000158605 4 6 -0.000063167 0.003988221 0.000091689 5 1 0.000797174 0.000120696 0.000535779 6 1 0.000153258 -0.000008348 -0.000030042 7 1 -0.000054282 -0.000033951 0.000165278 8 1 -0.000687395 0.000141882 -0.000108286 9 8 -0.000030134 0.000035144 -0.000164462 10 6 0.003652077 0.000176614 0.000797373 11 1 0.000034300 0.000031292 -0.000254458 12 6 0.002795226 0.001091167 -0.002258354 13 1 -0.000464979 0.000243579 -0.000258409 14 6 -0.001908053 0.004122771 0.000830345 15 1 0.000147458 0.000090693 0.000085828 16 6 -0.001240305 -0.005637412 0.002601543 17 1 0.000081252 -0.000049382 0.000133541 18 6 -0.000034477 -0.000114678 0.000211228 19 1 0.000112736 -0.000189105 0.000366076 20 1 0.000647419 0.000279337 -0.000304251 21 6 -0.000111124 0.000271779 -0.000363352 22 1 -0.000353975 -0.000075171 -0.000517905 23 1 -0.000381256 0.000190550 0.000347189 ------------------------------------------------------------------- Cartesian Forces: Max 0.005637412 RMS 0.001444522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003589101 RMS 0.000576758 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04669 0.00051 0.00305 0.00426 0.01003 Eigenvalues --- 0.01101 0.01408 0.01650 0.01772 0.02094 Eigenvalues --- 0.02308 0.02439 0.02867 0.02995 0.03136 Eigenvalues --- 0.03315 0.03605 0.03983 0.04043 0.04182 Eigenvalues --- 0.04678 0.05623 0.05706 0.06085 0.06479 Eigenvalues --- 0.06672 0.06794 0.06986 0.07041 0.07667 Eigenvalues --- 0.08577 0.08764 0.09019 0.09107 0.09959 Eigenvalues --- 0.10055 0.10361 0.12287 0.14638 0.19184 Eigenvalues --- 0.23552 0.24102 0.24215 0.25132 0.25252 Eigenvalues --- 0.25280 0.25827 0.26166 0.26289 0.26480 Eigenvalues --- 0.26880 0.27438 0.28845 0.31526 0.31692 Eigenvalues --- 0.31899 0.32931 0.33161 0.34572 0.35606 Eigenvalues --- 0.43073 0.46336 0.62157 Eigenvectors required to have negative eigenvalues: R4 R11 D8 D9 D2 1 0.58378 0.41723 -0.19713 -0.16276 0.14838 D44 D51 D50 D69 D4 1 -0.13551 -0.13400 -0.13368 -0.13110 0.12976 RFO step: Lambda0=1.865486890D-04 Lambda=-1.05196608D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.03559698 RMS(Int)= 0.00298053 Iteration 2 RMS(Cart)= 0.00266041 RMS(Int)= 0.00075878 Iteration 3 RMS(Cart)= 0.00001012 RMS(Int)= 0.00075873 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69676 0.00006 0.00000 -0.00966 -0.00959 2.68718 R2 2.65651 -0.00302 0.00000 -0.01515 -0.01552 2.64100 R3 2.04438 -0.00021 0.00000 -0.00701 -0.00701 2.03737 R4 3.72555 0.00221 0.00000 0.11702 0.11689 3.84244 R5 2.73299 -0.00043 0.00000 0.00285 0.00248 2.73547 R6 2.07357 -0.00001 0.00000 0.00034 0.00034 2.07391 R7 2.07595 0.00000 0.00000 -0.00017 -0.00017 2.07578 R8 2.75776 -0.00042 0.00000 -0.00581 -0.00610 2.75166 R9 2.01816 -0.00027 0.00000 0.00090 0.00090 2.01906 R10 2.63654 0.00002 0.00000 0.01515 0.01535 2.65189 R11 4.49492 0.00147 0.00000 -0.22267 -0.22303 4.27190 R12 2.06751 0.00004 0.00000 -0.00479 -0.00479 2.06272 R13 2.64781 -0.00199 0.00000 -0.00453 -0.00399 2.64382 R14 2.86547 -0.00052 0.00000 -0.00838 -0.00843 2.85703 R15 2.05519 -0.00019 0.00000 0.00071 0.00071 2.05590 R16 2.61241 -0.00359 0.00000 -0.00519 -0.00470 2.60771 R17 2.83480 0.00022 0.00000 0.00964 0.00948 2.84428 R18 2.04670 0.00006 0.00000 0.00150 0.00150 2.04820 R19 2.65561 0.00348 0.00000 -0.00181 -0.00071 2.65490 R20 2.05559 -0.00002 0.00000 -0.00079 -0.00079 2.05480 R21 2.10037 0.00002 0.00000 -0.00145 -0.00145 2.09892 R22 2.09675 0.00002 0.00000 -0.00044 -0.00044 2.09631 R23 2.90852 0.00020 0.00000 0.00318 0.00285 2.91137 R24 2.09042 0.00006 0.00000 0.00106 0.00106 2.09148 R25 2.09933 -0.00002 0.00000 -0.00041 -0.00041 2.09892 A1 1.88484 0.00032 0.00000 0.01041 0.01063 1.89547 A2 1.90886 -0.00003 0.00000 0.01497 0.01323 1.92209 A3 1.80887 -0.00056 0.00000 -0.02072 -0.02036 1.78851 A4 2.23539 0.00001 0.00000 0.02966 0.02813 2.26352 A5 1.92575 0.00034 0.00000 -0.01134 -0.01195 1.91380 A6 1.64660 -0.00029 0.00000 -0.04281 -0.04187 1.60473 A7 1.87825 -0.00007 0.00000 -0.00278 -0.00265 1.87560 A8 1.90332 0.00013 0.00000 -0.00163 -0.00165 1.90167 A9 1.89347 0.00014 0.00000 -0.00139 -0.00123 1.89223 A10 1.86175 -0.00052 0.00000 -0.00025 -0.00055 1.86120 A11 2.02390 -0.00002 0.00000 -0.00129 -0.00130 2.02261 A12 1.89225 0.00011 0.00000 0.00127 0.00128 1.89353 A13 1.88262 0.00011 0.00000 0.00340 0.00353 1.88615 A14 2.35067 -0.00003 0.00000 -0.00933 -0.01569 2.33498 A15 1.92396 0.00026 0.00000 -0.00632 -0.00680 1.91716 A16 1.82460 0.00022 0.00000 0.02394 0.02336 1.84796 A17 1.97381 -0.00024 0.00000 -0.02083 -0.02365 1.95016 A18 1.36916 0.00002 0.00000 0.09608 0.09710 1.46626 A19 1.79210 -0.00033 0.00000 -0.00447 -0.00399 1.78811 A20 1.87422 0.00000 0.00000 -0.00091 -0.00048 1.87374 A21 1.70504 0.00018 0.00000 -0.00962 -0.00964 1.69541 A22 1.72605 0.00012 0.00000 -0.02315 -0.02331 1.70274 A23 1.78851 -0.00054 0.00000 -0.02697 -0.02627 1.76224 A24 2.09446 -0.00009 0.00000 0.01059 0.01043 2.10489 A25 1.98557 0.00007 0.00000 0.01364 0.01296 1.99853 A26 2.05848 0.00013 0.00000 0.00926 0.00802 2.06650 A27 1.78373 -0.00002 0.00000 -0.04660 -0.04690 1.73682 A28 1.58446 0.00052 0.00000 0.05248 0.05287 1.63732 A29 1.57422 -0.00049 0.00000 0.04299 0.04386 1.61808 A30 2.10626 -0.00015 0.00000 0.00588 0.00665 2.11291 A31 2.00805 0.00009 0.00000 -0.00574 -0.00554 2.00252 A32 2.13981 0.00005 0.00000 -0.01381 -0.01650 2.12330 A33 2.11614 0.00010 0.00000 0.00008 0.00001 2.11615 A34 2.04920 -0.00022 0.00000 0.00074 0.00090 2.05010 A35 2.10370 0.00010 0.00000 -0.00189 -0.00194 2.10176 A36 2.08101 -0.00006 0.00000 -0.00949 -0.00946 2.07156 A37 2.10616 -0.00004 0.00000 0.00445 0.00436 2.11052 A38 2.08661 0.00008 0.00000 0.00338 0.00341 2.09002 A39 1.90987 -0.00013 0.00000 -0.00069 -0.00053 1.90935 A40 1.90181 -0.00008 0.00000 -0.00533 -0.00534 1.89647 A41 1.96677 0.00022 0.00000 0.00078 0.00052 1.96729 A42 1.83445 0.00013 0.00000 0.00718 0.00714 1.84160 A43 1.92895 -0.00011 0.00000 0.00003 -0.00002 1.92892 A44 1.91716 -0.00003 0.00000 -0.00164 -0.00144 1.91571 A45 1.96966 -0.00015 0.00000 -0.00354 -0.00372 1.96594 A46 1.92855 -0.00003 0.00000 -0.00248 -0.00250 1.92605 A47 1.86905 0.00005 0.00000 0.00575 0.00588 1.87494 A48 1.93091 0.00006 0.00000 0.00144 0.00153 1.93244 A49 1.90850 0.00010 0.00000 0.00052 0.00052 1.90902 A50 1.85230 -0.00001 0.00000 -0.00138 -0.00141 1.85089 D1 0.05639 0.00013 0.00000 -0.00214 -0.00217 0.05423 D2 2.55707 0.00043 0.00000 0.06723 0.06714 2.62421 D3 -1.98660 -0.00012 0.00000 0.01633 0.01678 -1.96982 D4 2.77941 -0.00007 0.00000 -0.15944 -0.15844 2.62097 D5 -0.05259 0.00000 0.00000 0.00272 0.00263 -0.04996 D6 -1.96744 0.00017 0.00000 -0.00120 -0.00129 -1.96872 D7 0.43674 -0.00046 0.00000 -0.23651 -0.23642 0.20032 D8 -2.39526 -0.00040 0.00000 -0.07435 -0.07534 -2.47061 D9 1.97308 -0.00023 0.00000 -0.07827 -0.07926 1.89382 D10 -1.53796 -0.00039 0.00000 -0.18405 -0.18284 -1.72079 D11 1.91323 -0.00032 0.00000 -0.02189 -0.02176 1.89146 D12 -0.00162 -0.00015 0.00000 -0.02581 -0.02568 -0.02730 D13 -1.10842 0.00009 0.00000 0.01218 0.01222 -1.09620 D14 3.04315 0.00010 0.00000 0.00968 0.00952 3.05267 D15 0.92505 0.00009 0.00000 0.01653 0.01643 0.94148 D16 -3.12255 -0.00013 0.00000 0.01608 0.01558 -3.10697 D17 1.02901 -0.00012 0.00000 0.01358 0.01288 1.04190 D18 -1.08908 -0.00014 0.00000 0.02043 0.01978 -1.06929 D19 0.83140 -0.00013 0.00000 0.01179 0.01163 0.84302 D20 -1.30022 -0.00011 0.00000 0.00928 0.00893 -1.29129 D21 2.86487 -0.00013 0.00000 0.01613 0.01583 2.88070 D22 2.00063 -0.00026 0.00000 0.00178 0.00176 2.00238 D23 -2.06350 -0.00009 0.00000 -0.00190 -0.00183 -2.06533 D24 -0.03956 -0.00017 0.00000 0.00125 0.00139 -0.03817 D25 0.00813 0.00020 0.00000 0.00057 0.00037 0.00850 D26 -2.03938 0.00026 0.00000 0.00196 0.00194 -2.03744 D27 2.03933 0.00015 0.00000 0.00052 0.00041 2.03974 D28 0.02728 -0.00011 0.00000 -0.00223 -0.00204 0.02525 D29 -2.87659 -0.00008 0.00000 0.12069 0.12043 -2.75616 D30 1.96338 0.00007 0.00000 0.02031 0.01987 1.98324 D31 -3.13646 0.00003 0.00000 0.01208 0.01160 -3.12486 D32 -1.01291 0.00001 0.00000 0.02497 0.02391 -0.98900 D33 1.12702 0.00006 0.00000 0.01262 0.01306 1.14008 D34 -0.80630 0.00000 0.00000 0.01731 0.01858 -0.78772 D35 1.31725 -0.00002 0.00000 0.03020 0.03089 1.34814 D36 -2.82600 0.00003 0.00000 0.01785 0.02004 -2.80597 D37 1.13740 -0.00020 0.00000 0.01190 0.01198 1.14938 D38 -3.02223 -0.00022 0.00000 0.02480 0.02429 -2.99794 D39 -0.88231 -0.00017 0.00000 0.01245 0.01344 -0.86887 D40 1.71654 0.00044 0.00000 0.04086 0.04060 1.75715 D41 -1.24604 0.00054 0.00000 0.04776 0.04716 -1.19888 D42 -0.10364 0.00017 0.00000 0.06380 0.06392 -0.03973 D43 -3.06623 0.00027 0.00000 0.07070 0.07048 -2.99575 D44 -2.65901 -0.00008 0.00000 -0.00214 -0.00203 -2.66104 D45 0.66158 0.00003 0.00000 0.00476 0.00453 0.66611 D46 1.13004 0.00003 0.00000 -0.00934 -0.00930 1.12073 D47 -1.04216 0.00009 0.00000 -0.00670 -0.00666 -1.04882 D48 -3.05214 0.00010 0.00000 -0.00699 -0.00697 -3.05911 D49 2.95061 -0.00001 0.00000 -0.02948 -0.02958 2.92103 D50 0.77841 0.00005 0.00000 -0.02684 -0.02693 0.75148 D51 -1.23157 0.00006 0.00000 -0.02713 -0.02725 -1.25882 D52 -0.74190 0.00016 0.00000 0.03159 0.03176 -0.71014 D53 -2.91410 0.00023 0.00000 0.03423 0.03441 -2.87969 D54 1.35910 0.00024 0.00000 0.03394 0.03409 1.39320 D55 1.10135 -0.00042 0.00000 0.01648 0.01681 1.11816 D56 -1.89267 -0.00027 0.00000 0.02913 0.02913 -1.86354 D57 2.92880 -0.00014 0.00000 -0.00490 -0.00418 2.92462 D58 -0.06523 0.00000 0.00000 0.00775 0.00814 -0.05709 D59 -0.48225 -0.00017 0.00000 -0.06783 -0.06727 -0.54952 D60 2.80691 -0.00002 0.00000 -0.05518 -0.05495 2.75196 D61 0.91454 0.00001 0.00000 0.00829 0.00848 0.92303 D62 2.91155 0.00005 0.00000 0.01356 0.01379 2.92534 D63 -1.23901 0.00010 0.00000 0.00821 0.00853 -1.23048 D64 -0.89334 0.00025 0.00000 0.03997 0.04016 -0.85318 D65 1.10366 0.00029 0.00000 0.04524 0.04547 1.14913 D66 -3.04689 0.00034 0.00000 0.03989 0.04021 -3.00668 D67 2.50375 0.00031 0.00000 0.09788 0.09764 2.60139 D68 -1.78244 0.00035 0.00000 0.10315 0.10295 -1.67949 D69 0.35019 0.00040 0.00000 0.09780 0.09770 0.44789 D70 -0.04343 0.00008 0.00000 0.01719 0.01734 -0.02608 D71 2.95228 -0.00007 0.00000 0.00478 0.00527 2.95754 D72 -3.00736 0.00019 0.00000 0.02382 0.02364 -2.98372 D73 -0.01165 0.00004 0.00000 0.01142 0.01156 -0.00009 D74 0.23505 -0.00026 0.00000 -0.07570 -0.07559 0.15946 D75 2.40596 -0.00037 0.00000 -0.08050 -0.08047 2.32549 D76 -1.84322 -0.00029 0.00000 -0.08103 -0.08098 -1.92420 D77 -1.90787 -0.00016 0.00000 -0.07539 -0.07526 -1.98313 D78 0.26304 -0.00027 0.00000 -0.08019 -0.08014 0.18290 D79 2.29705 -0.00020 0.00000 -0.08072 -0.08065 2.21640 D80 2.35900 -0.00023 0.00000 -0.08316 -0.08308 2.27592 D81 -1.75327 -0.00034 0.00000 -0.08796 -0.08796 -1.84123 D82 0.28074 -0.00026 0.00000 -0.08850 -0.08847 0.19227 Item Value Threshold Converged? Maximum Force 0.003589 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.187338 0.001800 NO RMS Displacement 0.036648 0.001200 NO Predicted change in Energy=-6.145270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538549 1.586619 -0.016278 2 8 0 -2.606129 2.046159 0.802964 3 6 0 -3.273130 0.879973 1.341966 4 6 0 -1.574312 0.190013 -0.053303 5 1 0 -1.349618 2.291816 -0.809605 6 1 0 -3.138548 0.863803 2.431030 7 1 0 -4.312702 0.879797 0.987148 8 1 0 -1.287010 -0.537867 -0.780771 9 8 0 -2.602728 -0.282374 0.776469 10 6 0 0.102469 2.201567 1.014908 11 1 0 -0.090457 3.273956 0.949918 12 6 0 0.284076 -0.505270 1.029860 13 1 0 0.161533 -1.581160 0.924740 14 6 0 1.067877 1.600917 0.199713 15 1 0 1.618016 2.175124 -0.536756 16 6 0 1.138997 0.197819 0.205840 17 1 0 1.749986 -0.314687 -0.533328 18 6 0 -0.185601 0.056594 2.344820 19 1 0 -1.204655 -0.325626 2.566387 20 1 0 0.462583 -0.341034 3.152496 21 6 0 -0.168412 1.596853 2.373849 22 1 0 -1.115580 1.991278 2.788845 23 1 0 0.634667 1.943626 3.058299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421993 0.000000 3 C 2.313644 1.447550 0.000000 4 C 1.397555 2.289786 2.304084 0.000000 5 H 1.078130 2.059016 3.212858 2.245006 0.000000 6 H 3.011939 2.081354 1.097468 3.012098 3.967519 7 H 3.033545 2.075263 1.098456 3.009506 3.741923 8 H 2.271819 3.305372 3.234340 1.068439 2.830522 9 O 2.292174 2.328686 1.456117 1.403321 3.272975 10 C 2.033334 2.721319 3.639814 2.828254 2.333570 11 H 2.424378 2.803157 4.001783 3.566369 2.376132 12 C 2.965193 3.861938 3.830147 2.260591 3.725087 13 H 3.716264 4.564233 4.245958 2.665854 4.504605 14 C 2.615399 3.749730 4.546300 3.005966 2.709307 15 H 3.252865 4.433383 5.397251 3.790165 2.982434 16 C 3.024459 4.218873 4.606841 2.725667 3.407221 17 H 3.833636 5.131765 5.493235 3.396484 4.059277 18 C 3.121895 3.492083 3.349106 2.774404 4.037517 19 H 3.230840 3.270956 2.689101 2.695423 4.274264 20 H 4.214439 4.542684 4.327173 3.835114 5.090599 21 C 2.755011 2.934624 3.349324 3.137964 3.465919 22 H 2.865549 2.483641 2.825506 3.395998 3.618555 23 H 3.781976 3.949659 4.398640 4.199621 4.361112 6 7 8 9 10 6 H 0.000000 7 H 1.861099 0.000000 8 H 3.963400 3.780229 0.000000 9 O 2.082881 2.078230 2.054602 0.000000 10 C 3.781429 4.608860 3.558035 3.680341 0.000000 11 H 4.158532 4.853941 4.353966 4.357645 1.091542 12 C 3.943601 4.801105 2.397449 2.906463 2.712964 13 H 4.374618 5.106759 2.468907 3.057772 3.784262 14 C 4.818311 5.485499 3.328850 4.165666 1.399048 15 H 5.757796 6.258880 3.982341 5.057523 2.169157 16 C 4.867483 5.549465 2.720321 3.815325 2.396661 17 H 5.837295 6.363555 3.055222 4.545628 3.382733 18 C 3.062501 4.421980 3.366869 2.901229 2.540189 19 H 2.274423 3.688766 3.354891 2.271626 3.240735 20 H 3.865266 5.383540 4.309339 3.878798 3.341224 21 C 3.059793 4.428572 3.969876 3.465402 1.511878 22 H 2.343423 3.834461 4.378142 3.380941 2.162110 23 H 3.974497 5.467893 4.958741 4.543407 2.127254 11 12 13 14 15 11 H 0.000000 12 C 3.798581 0.000000 13 H 4.861716 1.087936 0.000000 14 C 2.168780 2.395728 3.387143 0.000000 15 H 2.517243 3.379082 4.285672 1.083861 0.000000 16 C 3.395266 1.379939 2.153374 1.404912 2.165790 17 H 4.297163 2.151457 2.500619 2.161518 2.493309 18 C 3.508023 1.505127 2.195306 2.925342 4.005582 19 H 4.100171 2.146976 2.477466 3.804880 4.883720 20 H 4.269116 2.136450 2.567380 3.585593 4.612663 21 C 2.201438 2.535739 3.508354 2.501058 3.463718 22 H 2.465318 3.359438 4.227082 3.409321 4.308825 23 H 2.596315 3.199151 4.147294 2.911465 3.734299 16 17 18 19 20 16 C 0.000000 17 H 1.087354 0.000000 18 C 2.519869 3.488278 0.000000 19 H 3.367325 4.282318 1.110700 0.000000 20 H 3.070941 3.904279 1.109319 1.767326 0.000000 21 C 2.892555 3.973149 1.540628 2.192440 2.181708 22 H 3.869306 4.956388 2.192036 2.329263 2.839457 23 H 3.382116 4.386764 2.177793 2.962193 2.293067 21 22 23 21 C 0.000000 22 H 1.106761 0.000000 23 H 1.110702 1.771508 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 -0.628294 0.786228 -0.907757 2 8 0 -1.724195 1.145527 -0.075910 3 6 0 -2.372950 -0.079463 0.341124 4 6 0 -0.628163 -0.601863 -1.070124 5 1 0 -0.440381 1.563997 -1.630341 6 1 0 -2.261099 -0.190251 1.427241 7 1 0 -3.404442 -0.071818 -0.036464 8 1 0 -0.307320 -1.254634 -1.852755 9 8 0 -1.661729 -1.170514 -0.310065 10 6 0 0.974548 1.343877 0.212232 11 1 0 0.756157 2.413020 0.238740 12 6 0 1.223751 -1.348439 -0.010261 13 1 0 1.130532 -2.413087 -0.213831 14 6 0 1.971791 0.841348 -0.630565 15 1 0 2.522803 1.491941 -1.299795 16 6 0 2.077996 -0.554609 -0.748049 17 1 0 2.717187 -0.984398 -1.515549 18 6 0 0.712360 -0.917944 1.338279 19 1 0 -0.301233 -1.341982 1.500993 20 1 0 1.353078 -1.371398 2.122147 21 6 0 0.690225 0.613469 1.505073 22 1 0 -0.275131 0.947021 1.931397 23 1 0 1.469661 0.915857 2.236305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9091394 1.0972456 1.0208943 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4879888411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Exo\MOsExoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999545 0.028057 0.001974 0.010869 Ang= 3.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.488715361763E-02 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9999 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 -0.000655444 0.004546377 -0.000064874 2 8 -0.000026879 0.000657532 -0.000282643 3 6 -0.000141302 -0.000356886 0.000673134 4 6 0.000821149 -0.004374767 -0.000064078 5 1 0.000114105 0.000302116 -0.000078489 6 1 0.000050224 -0.000008825 -0.000017048 7 1 -0.000043032 0.000064534 0.000086303 8 1 0.001010599 -0.000421533 -0.000671173 9 8 -0.001503904 -0.000399814 0.000038022 10 6 0.001452757 -0.000691404 -0.001085709 11 1 0.000702149 0.000208170 0.000173573 12 6 -0.004907078 -0.002223194 0.003893702 13 1 0.000056574 -0.000216749 -0.000255658 14 6 -0.001471356 0.002428391 0.000212458 15 1 0.000157770 0.000139497 0.000120556 16 6 0.003822891 0.000849367 -0.003149685 17 1 0.000075042 0.000050734 -0.000061903 18 6 0.000546846 -0.000138054 0.000195840 19 1 0.000276497 -0.000243535 0.000722928 20 1 0.000348141 0.000158710 -0.000281556 21 6 -0.000128973 -0.000299638 0.000006776 22 1 -0.000232814 -0.000229366 -0.000340729 23 1 -0.000323962 0.000198337 0.000230255 ------------------------------------------------------------------- Cartesian Forces: Max 0.004907078 RMS 0.001372963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005146443 RMS 0.000647329 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04730 0.00081 0.00309 0.00426 0.01001 Eigenvalues --- 0.01099 0.01402 0.01659 0.01769 0.02097 Eigenvalues --- 0.02328 0.02453 0.02871 0.02995 0.03138 Eigenvalues --- 0.03325 0.03625 0.04011 0.04124 0.04165 Eigenvalues --- 0.04711 0.05635 0.05709 0.06110 0.06482 Eigenvalues --- 0.06684 0.06820 0.07006 0.07052 0.07714 Eigenvalues --- 0.08585 0.08768 0.09020 0.09117 0.09955 Eigenvalues --- 0.10050 0.10379 0.12350 0.14716 0.19250 Eigenvalues --- 0.23554 0.24115 0.24238 0.25132 0.25253 Eigenvalues --- 0.25280 0.25828 0.26168 0.26290 0.26498 Eigenvalues --- 0.26883 0.27444 0.28846 0.31543 0.31725 Eigenvalues --- 0.31904 0.32965 0.33237 0.34607 0.35700 Eigenvalues --- 0.43113 0.46373 0.62225 Eigenvectors required to have negative eigenvalues: R4 R11 D8 D9 D4 1 0.56744 0.43691 -0.19213 -0.15677 0.13946 D2 D69 D44 D51 D50 1 0.13930 -0.13763 -0.13544 -0.13146 -0.13137 RFO step: Lambda0=2.410545479D-05 Lambda=-6.40646988D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02716859 RMS(Int)= 0.00079505 Iteration 2 RMS(Cart)= 0.00075780 RMS(Int)= 0.00047604 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00047603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68718 0.00018 0.00000 -0.01821 -0.01806 2.66912 R2 2.64100 0.00433 0.00000 0.00902 0.00885 2.64984 R3 2.03737 0.00028 0.00000 -0.00943 -0.00943 2.02794 R4 3.84244 0.00053 0.00000 0.16492 0.16472 4.00716 R5 2.73547 0.00102 0.00000 0.00737 0.00707 2.74254 R6 2.07391 -0.00001 0.00000 -0.00078 -0.00078 2.07314 R7 2.07578 0.00001 0.00000 0.00017 0.00017 2.07595 R8 2.75166 0.00059 0.00000 -0.00522 -0.00555 2.74611 R9 2.01906 0.00102 0.00000 0.00526 0.00526 2.02432 R10 2.65189 0.00117 0.00000 0.01389 0.01400 2.66589 R11 4.27190 -0.00020 0.00000 -0.15885 -0.15900 4.11289 R12 2.06272 0.00007 0.00000 -0.00541 -0.00541 2.05730 R13 2.64382 -0.00108 0.00000 -0.01856 -0.01812 2.62570 R14 2.85703 0.00083 0.00000 -0.00712 -0.00722 2.84981 R15 2.05590 0.00023 0.00000 0.00185 0.00185 2.05775 R16 2.60771 0.00515 0.00000 0.02662 0.02679 2.63450 R17 2.84428 -0.00018 0.00000 -0.00225 -0.00222 2.84206 R18 2.04820 0.00007 0.00000 0.00265 0.00265 2.05085 R19 2.65490 0.00156 0.00000 0.00252 0.00317 2.65807 R20 2.05480 0.00006 0.00000 -0.00311 -0.00311 2.05169 R21 2.09892 -0.00003 0.00000 -0.00108 -0.00108 2.09784 R22 2.09631 -0.00006 0.00000 0.00023 0.00023 2.09654 R23 2.91137 0.00045 0.00000 -0.00029 -0.00037 2.91100 R24 2.09148 -0.00001 0.00000 0.00092 0.00092 2.09240 R25 2.09892 -0.00003 0.00000 0.00097 0.00097 2.09989 A1 1.89547 -0.00045 0.00000 0.01112 0.01051 1.90598 A2 1.92209 0.00006 0.00000 0.02047 0.01858 1.94067 A3 1.78851 0.00069 0.00000 -0.01475 -0.01442 1.77409 A4 2.26352 0.00050 0.00000 0.02894 0.02674 2.29027 A5 1.91380 -0.00042 0.00000 -0.02522 -0.02555 1.88825 A6 1.60473 -0.00025 0.00000 -0.04784 -0.04683 1.55790 A7 1.87560 0.00031 0.00000 -0.00131 -0.00108 1.87452 A8 1.90167 -0.00011 0.00000 -0.00383 -0.00369 1.89798 A9 1.89223 -0.00022 0.00000 -0.00339 -0.00337 1.88887 A10 1.86120 0.00064 0.00000 0.00226 0.00189 1.86309 A11 2.02261 -0.00001 0.00000 0.00012 0.00010 2.02271 A12 1.89353 -0.00017 0.00000 0.00368 0.00377 1.89730 A13 1.88615 -0.00006 0.00000 0.00144 0.00151 1.88766 A14 2.33498 0.00003 0.00000 -0.01897 -0.02112 2.31386 A15 1.91716 -0.00050 0.00000 -0.01105 -0.01119 1.90598 A16 1.84796 -0.00007 0.00000 0.02371 0.02339 1.87135 A17 1.95016 0.00040 0.00000 -0.00379 -0.00521 1.94495 A18 1.46626 0.00006 0.00000 0.04590 0.04683 1.51308 A19 1.78811 0.00029 0.00000 0.00384 0.00402 1.79213 A20 1.87374 0.00002 0.00000 0.00114 0.00127 1.87501 A21 1.69541 0.00004 0.00000 -0.01075 -0.01079 1.68462 A22 1.70274 0.00024 0.00000 -0.03470 -0.03418 1.66857 A23 1.76224 -0.00008 0.00000 -0.02923 -0.02887 1.73336 A24 2.10489 -0.00043 0.00000 0.01215 0.01129 2.11618 A25 1.99853 0.00011 0.00000 0.00451 0.00363 2.00216 A26 2.06650 0.00021 0.00000 0.02067 0.01915 2.08565 A27 1.73682 -0.00011 0.00000 -0.02494 -0.02537 1.71145 A28 1.63732 -0.00049 0.00000 0.02232 0.02251 1.65983 A29 1.61808 0.00080 0.00000 0.05080 0.05141 1.66949 A30 2.11291 0.00012 0.00000 -0.01235 -0.01213 2.10079 A31 2.00252 0.00030 0.00000 0.00885 0.00886 2.01137 A32 2.12330 -0.00048 0.00000 -0.01194 -0.01362 2.10968 A33 2.11615 -0.00022 0.00000 0.00118 0.00099 2.11714 A34 2.05010 0.00026 0.00000 0.00190 0.00228 2.05238 A35 2.10176 0.00002 0.00000 -0.00381 -0.00399 2.09777 A36 2.07156 -0.00068 0.00000 -0.00796 -0.00793 2.06363 A37 2.11052 0.00044 0.00000 -0.00003 -0.00016 2.11036 A38 2.09002 0.00026 0.00000 0.00478 0.00465 2.09467 A39 1.90935 0.00009 0.00000 0.00640 0.00651 1.91586 A40 1.89647 0.00010 0.00000 -0.00331 -0.00330 1.89317 A41 1.96729 -0.00018 0.00000 -0.00277 -0.00297 1.96433 A42 1.84160 -0.00012 0.00000 -0.00182 -0.00185 1.83975 A43 1.92892 0.00009 0.00000 -0.00021 -0.00003 1.92889 A44 1.91571 0.00003 0.00000 0.00174 0.00167 1.91738 A45 1.96594 0.00090 0.00000 0.00707 0.00680 1.97274 A46 1.92605 -0.00007 0.00000 -0.00216 -0.00214 1.92391 A47 1.87494 -0.00047 0.00000 -0.00127 -0.00113 1.87380 A48 1.93244 -0.00043 0.00000 -0.00119 -0.00095 1.93148 A49 1.90902 -0.00012 0.00000 -0.00221 -0.00229 1.90673 A50 1.85089 0.00014 0.00000 -0.00074 -0.00078 1.85011 D1 0.05423 -0.00016 0.00000 -0.03493 -0.03511 0.01911 D2 2.62421 0.00016 0.00000 0.04907 0.04896 2.67317 D3 -1.96982 0.00017 0.00000 -0.00383 -0.00355 -1.97337 D4 2.62097 0.00014 0.00000 -0.05636 -0.05530 2.56567 D5 -0.04996 0.00027 0.00000 0.03709 0.03720 -0.01276 D6 -1.96872 0.00018 0.00000 0.02592 0.02617 -1.94255 D7 0.20032 0.00005 0.00000 -0.15660 -0.15667 0.04365 D8 -2.47061 0.00017 0.00000 -0.06315 -0.06417 -2.53478 D9 1.89382 0.00009 0.00000 -0.07432 -0.07520 1.81862 D10 -1.72079 0.00051 0.00000 -0.08056 -0.07955 -1.80035 D11 1.89146 0.00063 0.00000 0.01289 0.01294 1.90441 D12 -0.02730 0.00055 0.00000 0.00172 0.00192 -0.02538 D13 -1.09620 -0.00011 0.00000 0.00248 0.00269 -1.09351 D14 3.05267 0.00027 0.00000 0.00049 0.00071 3.05338 D15 0.94148 0.00000 0.00000 -0.00277 -0.00279 0.93869 D16 -3.10697 0.00023 0.00000 0.00758 0.00784 -3.09913 D17 1.04190 0.00061 0.00000 0.00559 0.00585 1.04775 D18 -1.06929 0.00034 0.00000 0.00233 0.00236 -1.06694 D19 0.84302 -0.00003 0.00000 0.00982 0.00948 0.85250 D20 -1.29129 0.00035 0.00000 0.00783 0.00750 -1.28380 D21 2.88070 0.00008 0.00000 0.00457 0.00400 2.88470 D22 2.00238 0.00005 0.00000 0.02375 0.02370 2.02609 D23 -2.06533 -0.00019 0.00000 0.01901 0.01909 -2.04624 D24 -0.03817 -0.00003 0.00000 0.02017 0.02015 -0.01801 D25 0.00850 0.00015 0.00000 0.00179 0.00192 0.01043 D26 -2.03744 0.00002 0.00000 0.00321 0.00332 -2.03412 D27 2.03974 0.00019 0.00000 -0.00028 -0.00028 2.03946 D28 0.02525 -0.00027 0.00000 -0.02421 -0.02410 0.00115 D29 -2.75616 -0.00013 0.00000 0.05124 0.05176 -2.70440 D30 1.98324 -0.00039 0.00000 0.00018 -0.00009 1.98315 D31 -3.12486 -0.00007 0.00000 0.00913 0.00887 -3.11598 D32 -0.98900 -0.00009 0.00000 -0.00285 -0.00320 -0.99219 D33 1.14008 -0.00053 0.00000 -0.00721 -0.00690 1.13317 D34 -0.78772 -0.00002 0.00000 0.00578 0.00619 -0.78152 D35 1.34814 -0.00004 0.00000 -0.00619 -0.00588 1.34227 D36 -2.80597 -0.00049 0.00000 -0.01055 -0.00958 -2.81555 D37 1.14938 0.00039 0.00000 0.01080 0.01057 1.15995 D38 -2.99794 0.00037 0.00000 -0.00117 -0.00150 -2.99944 D39 -0.86887 -0.00007 0.00000 -0.00553 -0.00521 -0.87408 D40 1.75715 -0.00003 0.00000 0.01295 0.01296 1.77011 D41 -1.19888 -0.00038 0.00000 0.01779 0.01777 -1.18111 D42 -0.03973 -0.00012 0.00000 0.04458 0.04482 0.00509 D43 -2.99575 -0.00047 0.00000 0.04943 0.04963 -2.94613 D44 -2.66104 0.00009 0.00000 -0.03619 -0.03646 -2.69750 D45 0.66611 -0.00026 0.00000 -0.03135 -0.03165 0.63446 D46 1.12073 0.00016 0.00000 0.00209 0.00227 1.12300 D47 -1.04882 0.00012 0.00000 0.00010 0.00015 -1.04867 D48 -3.05911 0.00024 0.00000 0.00281 0.00281 -3.05630 D49 2.92103 0.00020 0.00000 -0.02380 -0.02364 2.89739 D50 0.75148 0.00016 0.00000 -0.02579 -0.02576 0.72572 D51 -1.25882 0.00029 0.00000 -0.02308 -0.02309 -1.28191 D52 -0.71014 -0.00015 0.00000 0.05406 0.05440 -0.65574 D53 -2.87969 -0.00020 0.00000 0.05207 0.05228 -2.82741 D54 1.39320 -0.00007 0.00000 0.05478 0.05495 1.44815 D55 1.11816 0.00049 0.00000 0.02876 0.02903 1.14720 D56 -1.86354 0.00035 0.00000 0.05127 0.05146 -1.81208 D57 2.92462 0.00007 0.00000 0.01071 0.01051 2.93513 D58 -0.05709 -0.00007 0.00000 0.03322 0.03294 -0.02415 D59 -0.54952 -0.00010 0.00000 -0.04371 -0.04353 -0.59305 D60 2.75196 -0.00023 0.00000 -0.02120 -0.02110 2.73086 D61 0.92303 0.00031 0.00000 0.01317 0.01336 0.93639 D62 2.92534 0.00027 0.00000 0.01262 0.01284 2.93817 D63 -1.23048 0.00026 0.00000 0.01067 0.01070 -1.21978 D64 -0.85318 0.00001 0.00000 0.01518 0.01492 -0.83826 D65 1.14913 -0.00003 0.00000 0.01463 0.01439 1.16353 D66 -3.00668 -0.00005 0.00000 0.01269 0.01226 -2.99442 D67 2.60139 0.00018 0.00000 0.06991 0.06984 2.67123 D68 -1.67949 0.00014 0.00000 0.06936 0.06931 -1.61018 D69 0.44789 0.00013 0.00000 0.06741 0.06717 0.51506 D70 -0.02608 0.00002 0.00000 0.02637 0.02639 0.00031 D71 2.95754 0.00017 0.00000 0.00370 0.00373 2.96128 D72 -2.98372 -0.00030 0.00000 0.03062 0.03060 -2.95312 D73 -0.00009 -0.00015 0.00000 0.00795 0.00794 0.00785 D74 0.15946 -0.00042 0.00000 -0.07301 -0.07290 0.08656 D75 2.32549 -0.00018 0.00000 -0.07153 -0.07140 2.25409 D76 -1.92420 -0.00033 0.00000 -0.07444 -0.07426 -1.99846 D77 -1.98313 -0.00047 0.00000 -0.07919 -0.07921 -2.06234 D78 0.18290 -0.00023 0.00000 -0.07771 -0.07770 0.10520 D79 2.21640 -0.00038 0.00000 -0.08062 -0.08057 2.13583 D80 2.27592 -0.00040 0.00000 -0.07788 -0.07793 2.19799 D81 -1.84123 -0.00015 0.00000 -0.07640 -0.07642 -1.91766 D82 0.19227 -0.00030 0.00000 -0.07930 -0.07929 0.11297 Item Value Threshold Converged? Maximum Force 0.005146 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.126455 0.001800 NO RMS Displacement 0.027124 0.001200 NO Predicted change in Energy=-3.776079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553989 1.567446 -0.036070 2 8 0 -2.606147 2.028167 0.785926 3 6 0 -3.273610 0.860756 1.331714 4 6 0 -1.555054 0.165232 -0.044088 5 1 0 -1.322836 2.278864 -0.805536 6 1 0 -3.148843 0.860686 2.421654 7 1 0 -4.310012 0.855942 0.967500 8 1 0 -1.297449 -0.555425 -0.793631 9 8 0 -2.596122 -0.302769 0.784956 10 6 0 0.150180 2.221910 1.042816 11 1 0 -0.059444 3.287757 0.970399 12 6 0 0.230127 -0.486541 1.016690 13 1 0 0.094615 -1.560466 0.898113 14 6 0 1.080351 1.612055 0.210077 15 1 0 1.629050 2.180371 -0.534064 16 6 0 1.120747 0.206097 0.197781 17 1 0 1.707835 -0.313824 -0.553065 18 6 0 -0.180703 0.068090 2.352909 19 1 0 -1.187332 -0.313238 2.624336 20 1 0 0.505372 -0.334174 3.126434 21 6 0 -0.160019 1.608053 2.384901 22 1 0 -1.117872 2.003706 2.774741 23 1 0 0.623926 1.949204 3.094718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412437 0.000000 3 C 2.308103 1.451289 0.000000 4 C 1.402237 2.294395 2.308683 0.000000 5 H 1.073138 2.059729 3.222481 2.258577 0.000000 6 H 3.013881 2.081619 1.097057 3.017234 3.969922 7 H 3.018121 2.076111 1.098547 3.014993 3.753876 8 H 2.268544 3.298884 3.229222 1.071224 2.834428 9 O 2.292995 2.330958 1.453177 1.410730 3.288730 10 C 2.120498 2.775044 3.695746 2.884287 2.364197 11 H 2.491208 2.847155 4.043729 3.607797 2.401660 12 C 2.917231 3.797560 3.767044 2.176449 3.657823 13 H 3.657106 4.492771 4.170764 2.566551 4.433063 14 C 2.646191 3.754334 4.558454 3.017161 2.692845 15 H 3.279545 4.438742 5.409121 3.799919 2.965979 16 C 3.010343 4.189939 4.585276 2.687021 3.357694 17 H 3.800783 5.088050 5.454064 3.336914 3.996341 18 C 3.137069 3.490002 3.352198 2.764755 4.020916 19 H 3.278593 3.297722 2.720605 2.735807 4.301323 20 H 4.225939 4.554139 4.350814 3.814049 5.062677 21 C 2.793904 2.952416 3.370772 3.150848 3.461361 22 H 2.877704 2.484139 2.834760 3.393658 3.596680 23 H 3.832870 3.971162 4.414033 4.216944 4.371561 6 7 8 9 10 6 H 0.000000 7 H 1.860887 0.000000 8 H 3.971282 3.764184 0.000000 9 O 2.082764 2.076862 2.059690 0.000000 10 C 3.825922 4.665282 3.630669 3.739340 0.000000 11 H 4.188222 4.897046 4.406189 4.400113 1.088677 12 C 3.899536 4.734717 2.369704 2.841681 2.709757 13 H 4.324717 5.024400 2.410383 2.972318 3.785551 14 C 4.831327 5.495582 3.370361 4.184912 1.389459 15 H 5.771144 6.267477 4.014518 5.075222 2.162252 16 C 4.858343 5.523397 2.722220 3.797213 2.391565 17 H 5.815130 6.316245 3.024562 4.507157 3.376843 18 C 3.072912 4.426202 3.396558 2.903491 2.542590 19 H 2.294930 3.723335 3.428306 2.316920 3.273701 20 H 3.908669 5.409741 4.320419 3.886228 3.316804 21 C 3.081068 4.449398 4.009669 3.485062 1.508056 22 H 2.357119 3.843598 4.394847 3.385896 2.157576 23 H 3.983927 5.483068 5.008404 4.557970 2.123465 11 12 13 14 15 11 H 0.000000 12 C 3.785673 0.000000 13 H 4.851209 1.088916 0.000000 14 C 2.164532 2.403667 3.392634 0.000000 15 H 2.518080 3.387366 4.289462 1.085264 0.000000 16 C 3.389162 1.394117 2.159665 1.406593 2.166040 17 H 4.291340 2.162772 2.502501 2.164516 2.495511 18 C 3.506036 1.503954 2.201007 2.926742 4.008934 19 H 4.120049 2.150290 2.485722 3.831161 4.911781 20 H 4.252751 2.133072 2.576418 3.552964 4.580921 21 C 2.198258 2.532101 3.509258 2.503676 3.471119 22 H 2.454528 3.333043 4.206565 3.400453 4.304066 23 H 2.602201 3.225854 4.174091 2.939924 3.772502 16 17 18 19 20 16 C 0.000000 17 H 1.085707 0.000000 18 C 2.521387 3.486706 0.000000 19 H 3.388968 4.298589 1.110129 0.000000 20 H 3.040985 3.871052 1.109440 1.765725 0.000000 21 C 2.896434 3.976698 1.540433 2.191816 2.182856 22 H 3.857919 4.942657 2.191538 2.322860 2.867803 23 H 3.417236 4.427468 2.176304 2.936079 2.286674 21 22 23 21 C 0.000000 22 H 1.107249 0.000000 23 H 1.111213 1.771784 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 -0.631259 0.741598 -0.961264 2 8 0 -1.695521 1.169767 -0.137252 3 6 0 -2.372568 -0.018054 0.349504 4 6 0 -0.633669 -0.659086 -1.027204 5 1 0 -0.387489 1.483783 -1.697038 6 1 0 -2.264673 -0.063327 1.440304 7 1 0 -3.403218 -0.006082 -0.030525 8 1 0 -0.365257 -1.348620 -1.801813 9 8 0 -1.687923 -1.159156 -0.234338 10 6 0 1.056704 1.348095 0.169864 11 1 0 0.849341 2.416375 0.138308 12 6 0 1.134209 -1.357100 0.033132 13 1 0 0.999424 -2.424985 -0.131773 14 6 0 1.999004 0.771570 -0.672920 15 1 0 2.559741 1.369195 -1.384410 16 6 0 2.038113 -0.632749 -0.742650 17 1 0 2.636198 -1.122219 -1.505192 18 6 0 0.703344 -0.857409 1.384629 19 1 0 -0.307761 -1.247921 1.624531 20 1 0 1.376951 -1.292417 2.151360 21 6 0 0.725143 0.679883 1.480511 22 1 0 -0.238210 1.060720 1.871553 23 1 0 1.498373 0.990121 2.215808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8989547 1.0969761 1.0225883 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3003992191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Exo\MOsExoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999614 0.025007 -0.002991 0.011687 Ang= 3.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.513204020456E-02 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 0.9999 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 -0.000252962 -0.003278842 0.000139994 2 8 -0.000971342 0.000220449 0.000072146 3 6 0.000069751 0.000035252 0.000407752 4 6 -0.000770324 0.002837978 -0.000068622 5 1 0.000352474 0.000516919 -0.000229660 6 1 0.000177802 -0.000013205 0.000043646 7 1 -0.000086699 -0.000013433 0.000161207 8 1 0.000390566 -0.000090974 -0.000247489 9 8 -0.000323265 -0.000228612 -0.000363501 10 6 -0.000808212 0.000795974 0.000752062 11 1 0.000876977 0.000863886 0.000095330 12 6 0.003793235 0.002232011 -0.004183331 13 1 0.000073051 -0.000011292 0.000457469 14 6 0.000463028 -0.000728171 -0.001444747 15 1 0.000355912 -0.000043926 0.000296041 16 6 -0.003152110 -0.003393197 0.002701029 17 1 0.000170572 -0.000029141 0.000406257 18 6 -0.000251585 -0.000062959 0.000247869 19 1 0.000132571 -0.000156536 0.000165875 20 1 0.000440200 0.000288927 -0.000154867 21 6 0.000041901 0.000239333 0.000786970 22 1 -0.000307836 -0.000234526 -0.000360485 23 1 -0.000413705 0.000254086 0.000319058 ------------------------------------------------------------------- Cartesian Forces: Max 0.004183331 RMS 0.001179072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004726977 RMS 0.000510619 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04753 0.00052 0.00309 0.00423 0.00984 Eigenvalues --- 0.01088 0.01398 0.01670 0.01778 0.02099 Eigenvalues --- 0.02331 0.02458 0.02862 0.02996 0.03138 Eigenvalues --- 0.03326 0.03626 0.04037 0.04119 0.04186 Eigenvalues --- 0.04717 0.05631 0.05708 0.06118 0.06484 Eigenvalues --- 0.06688 0.06830 0.07013 0.07057 0.07728 Eigenvalues --- 0.08588 0.08762 0.09020 0.09118 0.09948 Eigenvalues --- 0.10024 0.10381 0.12372 0.14752 0.19273 Eigenvalues --- 0.23551 0.24121 0.24251 0.25132 0.25253 Eigenvalues --- 0.25280 0.25824 0.26169 0.26293 0.26513 Eigenvalues --- 0.26884 0.27449 0.28840 0.31536 0.31740 Eigenvalues --- 0.31898 0.32983 0.33290 0.34619 0.35852 Eigenvalues --- 0.43134 0.46375 0.62229 Eigenvectors required to have negative eigenvalues: R4 R11 D8 D9 D2 1 0.57728 0.42627 -0.20008 -0.16606 0.14020 D44 D4 D50 D51 D69 1 -0.13929 0.13356 -0.13243 -0.13208 -0.13061 RFO step: Lambda0=1.619668004D-05 Lambda=-4.35274375D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02577808 RMS(Int)= 0.00052659 Iteration 2 RMS(Cart)= 0.00053526 RMS(Int)= 0.00027296 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00027296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66912 0.00092 0.00000 -0.00506 -0.00499 2.66413 R2 2.64984 -0.00194 0.00000 -0.01054 -0.01065 2.63920 R3 2.02794 0.00058 0.00000 -0.00168 -0.00168 2.02625 R4 4.00716 0.00064 0.00000 0.10967 0.10955 4.11671 R5 2.74254 -0.00003 0.00000 0.00359 0.00346 2.74600 R6 2.07314 0.00006 0.00000 0.00036 0.00036 2.07350 R7 2.07595 0.00003 0.00000 -0.00019 -0.00019 2.07576 R8 2.74611 0.00006 0.00000 -0.00273 -0.00287 2.74324 R9 2.02432 0.00033 0.00000 0.00527 0.00527 2.02959 R10 2.66589 0.00031 0.00000 0.00920 0.00924 2.67514 R11 4.11289 0.00087 0.00000 -0.11506 -0.11511 3.99778 R12 2.05730 0.00067 0.00000 -0.00106 -0.00106 2.05624 R13 2.62570 0.00144 0.00000 0.00515 0.00528 2.63097 R14 2.84981 0.00021 0.00000 -0.00454 -0.00452 2.84530 R15 2.05775 -0.00005 0.00000 0.00271 0.00271 2.06046 R16 2.63450 -0.00473 0.00000 -0.01536 -0.01519 2.61931 R17 2.84206 0.00070 0.00000 0.00976 0.00971 2.85177 R18 2.05085 -0.00005 0.00000 0.00058 0.00058 2.05143 R19 2.65807 0.00061 0.00000 -0.00020 0.00012 2.65820 R20 2.05169 -0.00017 0.00000 -0.00008 -0.00008 2.05161 R21 2.09784 -0.00003 0.00000 -0.00195 -0.00195 2.09589 R22 2.09654 0.00006 0.00000 0.00041 0.00041 2.09695 R23 2.91100 0.00000 0.00000 0.00149 0.00145 2.91244 R24 2.09240 0.00006 0.00000 0.00192 0.00192 2.09431 R25 2.09989 -0.00001 0.00000 -0.00123 -0.00123 2.09866 A1 1.90598 0.00028 0.00000 0.00670 0.00658 1.91256 A2 1.94067 0.00002 0.00000 0.00931 0.00838 1.94905 A3 1.77409 -0.00030 0.00000 -0.00694 -0.00675 1.76734 A4 2.29027 -0.00029 0.00000 0.01908 0.01795 2.30821 A5 1.88825 0.00021 0.00000 -0.01091 -0.01116 1.87710 A6 1.55790 -0.00001 0.00000 -0.04085 -0.04030 1.51759 A7 1.87452 -0.00020 0.00000 -0.00197 -0.00186 1.87266 A8 1.89798 0.00010 0.00000 -0.00130 -0.00127 1.89671 A9 1.88887 0.00008 0.00000 -0.00105 -0.00101 1.88786 A10 1.86309 -0.00034 0.00000 -0.00098 -0.00113 1.86196 A11 2.02271 -0.00001 0.00000 0.00016 0.00016 2.02287 A12 1.89730 0.00009 0.00000 0.00174 0.00178 1.89908 A13 1.88766 0.00004 0.00000 0.00132 0.00135 1.88901 A14 2.31386 -0.00006 0.00000 -0.01753 -0.01879 2.29507 A15 1.90598 0.00012 0.00000 -0.00329 -0.00340 1.90257 A16 1.87135 0.00005 0.00000 0.01381 0.01361 1.88496 A17 1.94495 0.00001 0.00000 -0.01071 -0.01151 1.93344 A18 1.51308 -0.00023 0.00000 0.04238 0.04294 1.55603 A19 1.79213 0.00008 0.00000 -0.00028 -0.00013 1.79199 A20 1.87501 0.00014 0.00000 -0.00041 -0.00036 1.87464 A21 1.68462 0.00042 0.00000 0.00790 0.00795 1.69257 A22 1.66857 -0.00020 0.00000 -0.01829 -0.01825 1.65032 A23 1.73336 -0.00012 0.00000 -0.03260 -0.03237 1.70100 A24 2.11618 0.00022 0.00000 -0.00243 -0.00253 2.11365 A25 2.00216 0.00001 0.00000 0.01067 0.01056 2.01271 A26 2.08565 -0.00026 0.00000 0.00971 0.00884 2.09449 A27 1.71145 0.00024 0.00000 -0.01377 -0.01378 1.69767 A28 1.65983 0.00057 0.00000 0.02677 0.02701 1.68684 A29 1.66949 -0.00059 0.00000 0.02982 0.02998 1.69947 A30 2.10079 -0.00025 0.00000 0.00725 0.00714 2.10792 A31 2.01137 -0.00023 0.00000 -0.01314 -0.01312 1.99826 A32 2.10968 0.00039 0.00000 -0.01032 -0.01139 2.09829 A33 2.11714 0.00030 0.00000 -0.00216 -0.00221 2.11493 A34 2.05238 -0.00037 0.00000 0.00544 0.00553 2.05790 A35 2.09777 0.00009 0.00000 -0.00208 -0.00210 2.09567 A36 2.06363 0.00060 0.00000 -0.00483 -0.00468 2.05895 A37 2.11036 -0.00036 0.00000 0.00506 0.00498 2.11534 A38 2.09467 -0.00020 0.00000 -0.00018 -0.00020 2.09447 A39 1.91586 -0.00013 0.00000 -0.00080 -0.00066 1.91520 A40 1.89317 -0.00014 0.00000 -0.00572 -0.00561 1.88756 A41 1.96433 0.00041 0.00000 0.00405 0.00364 1.96797 A42 1.83975 0.00014 0.00000 0.00516 0.00510 1.84485 A43 1.92889 -0.00007 0.00000 0.00105 0.00106 1.92995 A44 1.91738 -0.00023 0.00000 -0.00386 -0.00362 1.91376 A45 1.97274 -0.00071 0.00000 -0.00372 -0.00407 1.96866 A46 1.92391 0.00012 0.00000 -0.00345 -0.00336 1.92055 A47 1.87380 0.00036 0.00000 0.00803 0.00814 1.88195 A48 1.93148 0.00034 0.00000 -0.00148 -0.00148 1.93000 A49 1.90673 0.00005 0.00000 0.00381 0.00399 1.91072 A50 1.85011 -0.00013 0.00000 -0.00273 -0.00277 1.84734 D1 0.01911 0.00021 0.00000 -0.00690 -0.00694 0.01217 D2 2.67317 0.00014 0.00000 0.05158 0.05140 2.72457 D3 -1.97337 0.00001 0.00000 0.00612 0.00633 -1.96704 D4 2.56567 0.00007 0.00000 -0.05416 -0.05360 2.51207 D5 -0.01276 -0.00008 0.00000 0.01713 0.01713 0.00437 D6 -1.94255 -0.00025 0.00000 0.01223 0.01222 -1.93034 D7 0.04365 -0.00001 0.00000 -0.12348 -0.12345 -0.07980 D8 -2.53478 -0.00016 0.00000 -0.05219 -0.05272 -2.58750 D9 1.81862 -0.00033 0.00000 -0.05709 -0.05764 1.76098 D10 -1.80035 -0.00004 0.00000 -0.06437 -0.06379 -1.86414 D11 1.90441 -0.00018 0.00000 0.00692 0.00694 1.91135 D12 -0.02538 -0.00036 0.00000 0.00202 0.00202 -0.02336 D13 -1.09351 -0.00015 0.00000 -0.01695 -0.01697 -1.11048 D14 3.05338 -0.00041 0.00000 -0.01233 -0.01224 3.04114 D15 0.93869 -0.00006 0.00000 -0.01083 -0.01097 0.92772 D16 -3.09913 -0.00041 0.00000 -0.01712 -0.01711 -3.11624 D17 1.04775 -0.00067 0.00000 -0.01251 -0.01237 1.03538 D18 -1.06694 -0.00032 0.00000 -0.01100 -0.01111 -1.07804 D19 0.85250 -0.00015 0.00000 -0.01673 -0.01696 0.83554 D20 -1.28380 -0.00041 0.00000 -0.01212 -0.01223 -1.29603 D21 2.88470 -0.00006 0.00000 -0.01061 -0.01096 2.87374 D22 2.02609 -0.00028 0.00000 -0.00457 -0.00461 2.02148 D23 -2.04624 -0.00017 0.00000 -0.00593 -0.00593 -2.05217 D24 -0.01801 -0.00026 0.00000 -0.00542 -0.00544 -0.02346 D25 0.01043 0.00022 0.00000 0.01567 0.01565 0.02608 D26 -2.03412 0.00024 0.00000 0.01683 0.01684 -2.01728 D27 2.03946 0.00016 0.00000 0.01460 0.01456 2.05402 D28 0.00115 -0.00009 0.00000 -0.02031 -0.02029 -0.01914 D29 -2.70440 -0.00017 0.00000 0.03785 0.03803 -2.66637 D30 1.98315 0.00005 0.00000 -0.00613 -0.00632 1.97683 D31 -3.11598 -0.00010 0.00000 -0.01702 -0.01712 -3.13310 D32 -0.99219 -0.00018 0.00000 -0.00628 -0.00658 -0.99877 D33 1.13317 0.00022 0.00000 -0.00723 -0.00716 1.12602 D34 -0.78152 -0.00024 0.00000 -0.01693 -0.01657 -0.79809 D35 1.34227 -0.00033 0.00000 -0.00619 -0.00603 1.33624 D36 -2.81555 0.00007 0.00000 -0.00714 -0.00661 -2.82216 D37 1.15995 -0.00028 0.00000 -0.01864 -0.01864 1.14131 D38 -2.99944 -0.00037 0.00000 -0.00790 -0.00810 -3.00754 D39 -0.87408 0.00003 0.00000 -0.00885 -0.00868 -0.88276 D40 1.77011 0.00046 0.00000 0.03619 0.03620 1.80631 D41 -1.18111 0.00033 0.00000 0.02923 0.02901 -1.15210 D42 0.00509 0.00004 0.00000 0.03899 0.03885 0.04394 D43 -2.94613 -0.00009 0.00000 0.03202 0.03166 -2.91447 D44 -2.69750 0.00014 0.00000 -0.01084 -0.01088 -2.70838 D45 0.63446 0.00001 0.00000 -0.01781 -0.01806 0.61640 D46 1.12300 0.00011 0.00000 0.01586 0.01569 1.13870 D47 -1.04867 0.00009 0.00000 0.02319 0.02316 -1.02551 D48 -3.05630 -0.00002 0.00000 0.02377 0.02370 -3.03260 D49 2.89739 0.00053 0.00000 0.01117 0.01089 2.90828 D50 0.72572 0.00051 0.00000 0.01850 0.01836 0.74408 D51 -1.28191 0.00040 0.00000 0.01908 0.01889 -1.26302 D52 -0.65574 0.00049 0.00000 0.05470 0.05470 -0.60103 D53 -2.82741 0.00048 0.00000 0.06203 0.06217 -2.76524 D54 1.44815 0.00037 0.00000 0.06261 0.06271 1.51085 D55 1.14720 -0.00029 0.00000 0.02041 0.02057 1.16777 D56 -1.81208 -0.00047 0.00000 0.02011 0.02003 -1.79205 D57 2.93513 0.00029 0.00000 0.02234 0.02288 2.95801 D58 -0.02415 0.00011 0.00000 0.02205 0.02234 -0.00181 D59 -0.59305 -0.00002 0.00000 -0.02947 -0.02915 -0.62220 D60 2.73086 -0.00020 0.00000 -0.02976 -0.02969 2.70117 D61 0.93639 0.00001 0.00000 0.01895 0.01892 0.95531 D62 2.93817 0.00003 0.00000 0.02152 0.02156 2.95973 D63 -1.21978 -0.00009 0.00000 0.01531 0.01545 -1.20433 D64 -0.83826 0.00008 0.00000 0.02206 0.02228 -0.81598 D65 1.16353 0.00010 0.00000 0.02463 0.02491 1.18844 D66 -2.99442 -0.00002 0.00000 0.01842 0.01881 -2.97562 D67 2.67123 0.00039 0.00000 0.06709 0.06695 2.73818 D68 -1.61018 0.00041 0.00000 0.06967 0.06959 -1.54059 D69 0.51506 0.00029 0.00000 0.06346 0.06349 0.57854 D70 0.00031 0.00000 0.00000 0.00973 0.00975 0.01006 D71 2.96128 0.00016 0.00000 0.01060 0.01085 2.97213 D72 -2.95312 -0.00015 0.00000 0.00287 0.00267 -2.95045 D73 0.00785 0.00001 0.00000 0.00374 0.00377 0.01162 D74 0.08656 0.00001 0.00000 -0.06858 -0.06856 0.01800 D75 2.25409 -0.00010 0.00000 -0.07703 -0.07711 2.17698 D76 -1.99846 -0.00003 0.00000 -0.07893 -0.07896 -2.07742 D77 -2.06234 -0.00006 0.00000 -0.07123 -0.07112 -2.13346 D78 0.10520 -0.00017 0.00000 -0.07968 -0.07967 0.02553 D79 2.13583 -0.00010 0.00000 -0.08159 -0.08152 2.05431 D80 2.19799 -0.00006 0.00000 -0.07585 -0.07580 2.12219 D81 -1.91766 -0.00017 0.00000 -0.08430 -0.08435 -2.00201 D82 0.11297 -0.00010 0.00000 -0.08620 -0.08620 0.02677 Item Value Threshold Converged? Maximum Force 0.004727 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.105724 0.001800 NO RMS Displacement 0.025782 0.001200 NO Predicted change in Energy=-2.451882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564620 1.552724 -0.046098 2 8 0 -2.610561 2.012125 0.780025 3 6 0 -3.264977 0.841602 1.339646 4 6 0 -1.544020 0.156277 -0.042239 5 1 0 -1.304163 2.275537 -0.794040 6 1 0 -3.125946 0.848102 2.428032 7 1 0 -4.305873 0.830725 0.988936 8 1 0 -1.319902 -0.554268 -0.815805 9 8 0 -2.587777 -0.317977 0.788206 10 6 0 0.182929 2.238509 1.059119 11 1 0 -0.016251 3.304766 0.972980 12 6 0 0.192381 -0.469069 0.991852 13 1 0 0.038669 -1.543005 0.882774 14 6 0 1.098390 1.607844 0.220932 15 1 0 1.667465 2.169341 -0.513465 16 6 0 1.105203 0.201481 0.192894 17 1 0 1.688619 -0.323757 -0.557052 18 6 0 -0.180055 0.081816 2.346536 19 1 0 -1.172000 -0.310327 2.650444 20 1 0 0.540714 -0.314984 3.091103 21 6 0 -0.171167 1.622469 2.386576 22 1 0 -1.149526 2.008772 2.735622 23 1 0 0.575241 1.969197 3.132235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409795 0.000000 3 C 2.305905 1.453121 0.000000 4 C 1.396604 2.292989 2.311054 0.000000 5 H 1.072247 2.062460 3.233199 2.261414 0.000000 6 H 3.009244 2.082426 1.097249 3.013860 3.967141 7 H 3.017789 2.076881 1.098445 3.024241 3.778458 8 H 2.256490 3.286159 3.221450 1.074014 2.829932 9 O 2.289637 2.330227 1.451658 1.415622 3.298102 10 C 2.178470 2.816510 3.730697 2.920793 2.376344 11 H 2.550611 2.904927 4.093390 3.643862 2.416690 12 C 2.872636 3.749357 3.713778 2.115536 3.600266 13 H 3.607890 4.434853 4.099897 2.499623 4.381342 14 C 2.676932 3.772578 4.569204 3.026324 2.692256 15 H 3.323405 4.472062 5.433774 3.819439 2.986733 16 C 3.001821 4.174931 4.563252 2.660022 3.328782 17 H 3.790226 5.072185 5.430804 3.308386 3.971049 18 C 3.131340 3.476695 3.332844 2.751762 3.992399 19 H 3.300977 3.310847 2.725011 2.758018 4.309133 20 H 4.214593 4.548301 4.346099 3.792893 5.020827 21 C 2.804368 2.946774 3.358196 3.151760 3.438967 22 H 2.849254 2.441105 2.790370 3.362123 3.543104 23 H 3.854122 3.960312 4.385444 4.225546 4.363673 6 7 8 9 10 6 H 0.000000 7 H 1.861055 0.000000 8 H 3.968742 3.753841 0.000000 9 O 2.082882 2.076454 2.058201 0.000000 10 C 3.841329 4.704905 3.684215 3.779659 0.000000 11 H 4.221680 4.951969 4.448753 4.446477 1.088116 12 C 3.848227 4.682282 2.358365 2.791699 2.708430 13 H 4.256760 4.951859 2.389244 2.899630 3.788371 14 C 4.826336 5.513602 3.405538 4.197430 1.392252 15 H 5.777098 6.303164 4.053864 5.097861 2.163712 16 C 4.828725 5.505395 2.733087 3.776551 2.398002 17 H 5.784809 6.297368 3.028413 4.483003 3.382945 18 C 3.045014 4.407530 3.421148 2.895748 2.537818 19 H 2.282396 3.726093 3.477969 2.339319 3.296166 20 H 3.903438 5.405660 4.333945 3.884688 3.282879 21 C 3.054846 4.435770 4.038938 3.487137 1.505666 22 H 2.312575 3.794896 4.383016 3.357790 2.153805 23 H 3.930845 5.451159 5.054351 4.553057 2.127028 11 12 13 14 15 11 H 0.000000 12 C 3.779645 0.000000 13 H 4.848921 1.090350 0.000000 14 C 2.165074 2.393478 3.389527 0.000000 15 H 2.516666 3.376842 4.287653 1.085571 0.000000 16 C 3.390659 1.386079 2.157930 1.406658 2.165076 17 H 4.291125 2.158459 2.506392 2.164419 2.493568 18 C 3.507263 1.509090 2.197836 2.912280 3.993832 19 H 4.149523 2.153523 2.471815 3.838825 4.921548 20 H 4.230750 2.133526 2.576199 3.499450 4.520437 21 C 2.202811 2.540070 3.510795 2.510379 3.477049 22 H 2.463903 3.313781 4.178512 3.396694 4.303229 23 H 2.606912 3.266951 4.205181 2.979924 3.811055 16 17 18 19 20 16 C 0.000000 17 H 1.085665 0.000000 18 C 2.510853 3.476673 0.000000 19 H 3.389271 4.297831 1.109095 0.000000 20 H 2.997499 3.824500 1.109656 1.768499 0.000000 21 C 2.908706 3.988928 1.541199 2.192486 2.181022 22 H 3.849099 4.933300 2.191898 2.320771 2.895361 23 H 3.470649 4.484204 2.179450 2.912251 2.284812 21 22 23 21 C 0.000000 22 H 1.108263 0.000000 23 H 1.110564 1.770223 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 -0.627586 0.672079 -1.020647 2 8 0 -1.678869 1.173390 -0.226284 3 6 0 -2.364853 0.031086 0.353480 4 6 0 -0.633384 -0.723864 -0.978073 5 1 0 -0.340601 1.368923 -1.783380 6 1 0 -2.244646 0.065275 1.443589 7 1 0 -3.399523 0.029583 -0.015353 8 1 0 -0.409301 -1.459627 -1.727704 9 8 0 -1.700159 -1.155610 -0.153712 10 6 0 1.113124 1.356105 0.096389 11 1 0 0.935605 2.423035 -0.022547 12 6 0 1.072702 -1.352013 0.103681 13 1 0 0.900689 -2.425561 0.021406 14 6 0 2.030951 0.685686 -0.707661 15 1 0 2.623177 1.216013 -1.446908 16 6 0 2.011738 -0.720800 -0.696942 17 1 0 2.598084 -1.277301 -1.421630 18 6 0 0.687248 -0.756948 1.435851 19 1 0 -0.317041 -1.122212 1.732629 20 1 0 1.387370 -1.146072 2.203802 21 6 0 0.724480 0.783800 1.433719 22 1 0 -0.252336 1.197554 1.754477 23 1 0 1.464231 1.137351 2.182801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9005205 1.0993109 1.0251118 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4848186460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Exo\MOsExoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999363 0.034771 0.000936 0.008001 Ang= 4.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523133924537E-02 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 0.9999 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 -0.000535822 0.002481837 0.000195071 2 8 -0.000478195 0.000074555 -0.000258563 3 6 0.000005418 0.000031201 0.000163817 4 6 -0.001739996 -0.001577167 -0.000925054 5 1 0.000021254 0.000305745 0.000109651 6 1 0.000113430 -0.000015693 -0.000006684 7 1 -0.000055405 0.000004278 0.000129351 8 1 0.000760846 -0.000269286 0.000001762 9 8 -0.000541422 -0.000238772 -0.000133608 10 6 0.003365009 -0.002024603 -0.002957011 11 1 0.000855601 0.000236128 0.000518845 12 6 -0.002211226 -0.003291401 0.004083919 13 1 0.000416651 -0.000327226 0.000108716 14 6 -0.002908985 0.003262962 0.001810851 15 1 0.000026717 0.000045088 0.000254785 16 6 0.003218171 0.001248053 -0.002912335 17 1 0.000153909 0.000011015 0.000043426 18 6 -0.000050333 0.000030694 0.000040558 19 1 0.000142287 -0.000017979 0.000284359 20 1 0.000165263 0.000070348 -0.000238455 21 6 -0.000462779 -0.000030925 -0.000140092 22 1 -0.000117528 -0.000116578 -0.000199137 23 1 -0.000142862 0.000107728 0.000025826 ------------------------------------------------------------------- Cartesian Forces: Max 0.004083919 RMS 0.001294735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004470911 RMS 0.000589648 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04738 0.00031 0.00312 0.00430 0.00968 Eigenvalues --- 0.01088 0.01390 0.01666 0.01761 0.02104 Eigenvalues --- 0.02330 0.02461 0.02849 0.02997 0.03138 Eigenvalues --- 0.03328 0.03629 0.04032 0.04091 0.04236 Eigenvalues --- 0.04717 0.05622 0.05705 0.06121 0.06484 Eigenvalues --- 0.06687 0.06832 0.07015 0.07051 0.07726 Eigenvalues --- 0.08590 0.08751 0.09020 0.09117 0.09964 Eigenvalues --- 0.10031 0.10386 0.12377 0.14762 0.19289 Eigenvalues --- 0.23556 0.24122 0.24260 0.25132 0.25253 Eigenvalues --- 0.25280 0.25828 0.26170 0.26293 0.26541 Eigenvalues --- 0.26884 0.27454 0.28850 0.31546 0.31755 Eigenvalues --- 0.31909 0.32980 0.33331 0.34622 0.36094 Eigenvalues --- 0.43137 0.46385 0.62245 Eigenvectors required to have negative eigenvalues: R4 R11 D8 D9 D2 1 0.58698 0.41533 -0.20774 -0.17444 0.14259 D44 D50 D51 D4 D45 1 -0.14183 -0.13239 -0.13177 0.12738 -0.12729 RFO step: Lambda0=1.394564373D-05 Lambda=-4.85855348D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02611582 RMS(Int)= 0.00061297 Iteration 2 RMS(Cart)= 0.00071626 RMS(Int)= 0.00019947 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00019947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66413 0.00022 0.00000 -0.00767 -0.00763 2.65649 R2 2.63920 0.00238 0.00000 0.01479 0.01481 2.65401 R3 2.02625 0.00013 0.00000 -0.00217 -0.00217 2.02409 R4 4.11671 0.00095 0.00000 0.06850 0.06844 4.18515 R5 2.74600 0.00034 0.00000 0.00278 0.00269 2.74869 R6 2.07350 0.00001 0.00000 0.00027 0.00027 2.07377 R7 2.07576 0.00001 0.00000 0.00003 0.00003 2.07579 R8 2.74324 0.00030 0.00000 -0.00187 -0.00195 2.74128 R9 2.02959 0.00034 0.00000 0.00356 0.00356 2.03315 R10 2.67514 0.00030 0.00000 0.00229 0.00232 2.67746 R11 3.99778 0.00154 0.00000 -0.03664 -0.03664 3.96114 R12 2.05624 0.00003 0.00000 0.00131 0.00131 2.05755 R13 2.63097 -0.00334 0.00000 -0.01857 -0.01859 2.61239 R14 2.84530 0.00047 0.00000 0.00014 0.00007 2.84537 R15 2.06046 0.00025 0.00000 0.00058 0.00058 2.06104 R16 2.61931 0.00447 0.00000 0.02614 0.02627 2.64558 R17 2.85177 -0.00035 0.00000 -0.00064 -0.00060 2.85117 R18 2.05143 -0.00014 0.00000 0.00185 0.00185 2.05328 R19 2.65820 0.00138 0.00000 -0.00179 -0.00167 2.65653 R20 2.05161 0.00005 0.00000 -0.00245 -0.00245 2.04916 R21 2.09589 -0.00004 0.00000 -0.00189 -0.00189 2.09400 R22 2.09695 -0.00008 0.00000 0.00093 0.00093 2.09788 R23 2.91244 0.00022 0.00000 -0.00079 -0.00083 2.91162 R24 2.09431 0.00000 0.00000 0.00181 0.00181 2.09612 R25 2.09866 -0.00005 0.00000 -0.00096 -0.00096 2.09770 A1 1.91256 -0.00043 0.00000 0.00032 0.00026 1.91282 A2 1.94905 0.00004 0.00000 0.00967 0.00947 1.95852 A3 1.76734 0.00079 0.00000 0.01267 0.01271 1.78004 A4 2.30821 0.00039 0.00000 0.01071 0.01001 2.31822 A5 1.87710 -0.00022 0.00000 -0.01764 -0.01775 1.85934 A6 1.51759 -0.00037 0.00000 -0.02954 -0.02929 1.48830 A7 1.87266 0.00018 0.00000 0.00121 0.00130 1.87396 A8 1.89671 -0.00012 0.00000 -0.00045 -0.00044 1.89627 A9 1.88786 -0.00004 0.00000 -0.00199 -0.00197 1.88588 A10 1.86196 0.00040 0.00000 0.00164 0.00157 1.86352 A11 2.02287 -0.00001 0.00000 -0.00005 -0.00006 2.02281 A12 1.89908 -0.00014 0.00000 -0.00055 -0.00054 1.89854 A13 1.88901 -0.00004 0.00000 0.00158 0.00161 1.89061 A14 2.29507 0.00007 0.00000 -0.01163 -0.01181 2.28326 A15 1.90257 -0.00011 0.00000 -0.00413 -0.00420 1.89838 A16 1.88496 -0.00017 0.00000 0.01233 0.01220 1.89716 A17 1.93344 0.00010 0.00000 -0.00049 -0.00069 1.93274 A18 1.55603 0.00000 0.00000 0.01717 0.01735 1.57338 A19 1.79199 0.00010 0.00000 -0.00412 -0.00405 1.78795 A20 1.87464 -0.00003 0.00000 0.00085 0.00094 1.87558 A21 1.69257 0.00005 0.00000 0.01616 0.01595 1.70852 A22 1.65032 0.00071 0.00000 -0.00551 -0.00509 1.64523 A23 1.70100 -0.00045 0.00000 -0.03182 -0.03182 1.66918 A24 2.11365 -0.00039 0.00000 -0.00042 -0.00038 2.11328 A25 2.01271 -0.00012 0.00000 -0.01149 -0.01121 2.00150 A26 2.09449 0.00037 0.00000 0.01978 0.01921 2.11370 A27 1.69767 0.00027 0.00000 0.00221 0.00204 1.69971 A28 1.68684 -0.00043 0.00000 0.00122 0.00151 1.68835 A29 1.69947 0.00019 0.00000 0.02495 0.02488 1.72436 A30 2.10792 0.00032 0.00000 -0.00708 -0.00710 2.10083 A31 1.99826 0.00023 0.00000 0.00751 0.00747 2.00573 A32 2.09829 -0.00055 0.00000 -0.01206 -0.01248 2.08581 A33 2.11493 -0.00045 0.00000 -0.00159 -0.00149 2.11344 A34 2.05790 0.00066 0.00000 0.00665 0.00636 2.06426 A35 2.09567 -0.00014 0.00000 -0.00298 -0.00287 2.09281 A36 2.05895 -0.00079 0.00000 -0.00560 -0.00572 2.05323 A37 2.11534 0.00046 0.00000 -0.00109 -0.00103 2.11431 A38 2.09447 0.00034 0.00000 0.00591 0.00596 2.10043 A39 1.91520 0.00009 0.00000 0.00630 0.00661 1.92181 A40 1.88756 0.00010 0.00000 -0.00792 -0.00766 1.87990 A41 1.96797 -0.00029 0.00000 -0.00015 -0.00109 1.96688 A42 1.84485 -0.00005 0.00000 0.00354 0.00342 1.84827 A43 1.92995 0.00023 0.00000 -0.00134 -0.00102 1.92894 A44 1.91376 -0.00007 0.00000 -0.00037 -0.00017 1.91360 A45 1.96866 0.00080 0.00000 0.00290 0.00183 1.97049 A46 1.92055 -0.00012 0.00000 -0.00712 -0.00679 1.91376 A47 1.88195 -0.00042 0.00000 0.00635 0.00667 1.88862 A48 1.93000 -0.00021 0.00000 -0.00035 0.00002 1.93002 A49 1.91072 -0.00026 0.00000 0.00130 0.00153 1.91226 A50 1.84734 0.00015 0.00000 -0.00325 -0.00340 1.84394 D1 0.01217 0.00005 0.00000 -0.00271 -0.00273 0.00944 D2 2.72457 0.00015 0.00000 0.03627 0.03618 2.76075 D3 -1.96704 0.00008 0.00000 0.01099 0.01113 -1.95590 D4 2.51207 0.00012 0.00000 -0.02427 -0.02407 2.48800 D5 0.00437 -0.00002 0.00000 0.00570 0.00570 0.01007 D6 -1.93034 0.00000 0.00000 0.00640 0.00643 -1.92391 D7 -0.07980 0.00018 0.00000 -0.07285 -0.07289 -0.15268 D8 -2.58750 0.00004 0.00000 -0.04289 -0.04312 -2.63062 D9 1.76098 0.00006 0.00000 -0.04219 -0.04239 1.71859 D10 -1.86414 0.00072 0.00000 -0.01807 -0.01792 -1.88206 D11 1.91135 0.00058 0.00000 0.01190 0.01185 1.92319 D12 -0.02336 0.00060 0.00000 0.01260 0.01258 -0.01078 D13 -1.11048 -0.00001 0.00000 -0.00522 -0.00509 -1.11557 D14 3.04114 0.00024 0.00000 -0.00648 -0.00644 3.03470 D15 0.92772 -0.00021 0.00000 -0.02013 -0.01998 0.90774 D16 -3.11624 0.00020 0.00000 -0.00471 -0.00434 -3.12058 D17 1.03538 0.00045 0.00000 -0.00597 -0.00568 1.02970 D18 -1.07804 0.00001 0.00000 -0.01962 -0.01922 -1.09726 D19 0.83554 -0.00002 0.00000 -0.00080 -0.00101 0.83454 D20 -1.29603 0.00023 0.00000 -0.00206 -0.00235 -1.29838 D21 2.87374 -0.00022 0.00000 -0.01571 -0.01589 2.85785 D22 2.02148 -0.00007 0.00000 -0.00127 -0.00127 2.02021 D23 -2.05217 -0.00019 0.00000 -0.00296 -0.00294 -2.05511 D24 -0.02346 -0.00006 0.00000 -0.00127 -0.00125 -0.02470 D25 0.02608 0.00004 0.00000 0.00465 0.00464 0.03072 D26 -2.01728 0.00004 0.00000 0.00458 0.00459 -2.01269 D27 2.05402 0.00018 0.00000 0.00396 0.00395 2.05797 D28 -0.01914 -0.00001 0.00000 -0.00636 -0.00634 -0.02548 D29 -2.66637 -0.00012 0.00000 0.02106 0.02112 -2.64525 D30 1.97683 -0.00019 0.00000 0.00395 0.00384 1.98067 D31 -3.13310 0.00001 0.00000 -0.00186 -0.00203 -3.13513 D32 -0.99877 0.00030 0.00000 -0.00841 -0.00856 -1.00733 D33 1.12602 -0.00032 0.00000 -0.01515 -0.01552 1.11050 D34 -0.79809 0.00005 0.00000 -0.00347 -0.00336 -0.80145 D35 1.33624 0.00034 0.00000 -0.01002 -0.00989 1.32634 D36 -2.82216 -0.00028 0.00000 -0.01677 -0.01685 -2.83901 D37 1.14131 0.00016 0.00000 -0.00023 -0.00029 1.14103 D38 -3.00754 0.00045 0.00000 -0.00678 -0.00682 -3.01436 D39 -0.88276 -0.00017 0.00000 -0.01353 -0.01378 -0.89653 D40 1.80631 0.00011 0.00000 0.01454 0.01460 1.82091 D41 -1.15210 -0.00032 0.00000 0.00198 0.00203 -1.15007 D42 0.04394 -0.00032 0.00000 -0.00104 -0.00101 0.04294 D43 -2.91447 -0.00076 0.00000 -0.01360 -0.01358 -2.92805 D44 -2.70838 0.00009 0.00000 -0.02217 -0.02238 -2.73076 D45 0.61640 -0.00035 0.00000 -0.03473 -0.03495 0.58145 D46 1.13870 0.00053 0.00000 0.05165 0.05152 1.19021 D47 -1.02551 0.00030 0.00000 0.05537 0.05528 -0.97023 D48 -3.03260 0.00042 0.00000 0.05945 0.05921 -2.97339 D49 2.90828 0.00033 0.00000 0.05108 0.05120 2.95948 D50 0.74408 0.00011 0.00000 0.05480 0.05496 0.79903 D51 -1.26302 0.00023 0.00000 0.05888 0.05890 -1.20412 D52 -0.60103 -0.00012 0.00000 0.07292 0.07309 -0.52794 D53 -2.76524 -0.00034 0.00000 0.07663 0.07685 -2.68839 D54 1.51085 -0.00023 0.00000 0.08072 0.08079 1.59164 D55 1.16777 0.00002 0.00000 0.01097 0.01097 1.17873 D56 -1.79205 -0.00014 0.00000 0.01525 0.01519 -1.77686 D57 2.95801 0.00014 0.00000 0.01260 0.01255 2.97056 D58 -0.00181 -0.00002 0.00000 0.01687 0.01677 0.01496 D59 -0.62220 0.00020 0.00000 -0.01632 -0.01616 -0.63836 D60 2.70117 0.00003 0.00000 -0.01204 -0.01194 2.68923 D61 0.95531 0.00027 0.00000 0.04475 0.04475 1.00006 D62 2.95973 0.00032 0.00000 0.04794 0.04807 3.00779 D63 -1.20433 0.00012 0.00000 0.04191 0.04191 -1.16241 D64 -0.81598 -0.00017 0.00000 0.02833 0.02819 -0.78779 D65 1.18844 -0.00012 0.00000 0.03152 0.03150 1.21994 D66 -2.97562 -0.00033 0.00000 0.02549 0.02535 -2.95026 D67 2.73818 -0.00026 0.00000 0.05865 0.05856 2.79674 D68 -1.54059 -0.00022 0.00000 0.06184 0.06187 -1.47871 D69 0.57854 -0.00042 0.00000 0.05581 0.05572 0.63426 D70 0.01006 0.00005 0.00000 0.00754 0.00749 0.01754 D71 2.97213 0.00022 0.00000 0.00259 0.00256 2.97469 D72 -2.95045 -0.00034 0.00000 -0.00501 -0.00507 -2.95552 D73 0.01162 -0.00017 0.00000 -0.00996 -0.01000 0.00162 D74 0.01800 -0.00028 0.00000 -0.08255 -0.08250 -0.06451 D75 2.17698 0.00000 0.00000 -0.09000 -0.09003 2.08695 D76 -2.07742 -0.00009 0.00000 -0.09338 -0.09324 -2.17066 D77 -2.13346 -0.00036 0.00000 -0.08965 -0.08958 -2.22304 D78 0.02553 -0.00008 0.00000 -0.09710 -0.09711 -0.07158 D79 2.05431 -0.00017 0.00000 -0.10048 -0.10032 1.95399 D80 2.12219 -0.00039 0.00000 -0.09296 -0.09305 2.02914 D81 -2.00201 -0.00011 0.00000 -0.10042 -0.10058 -2.10259 D82 0.02677 -0.00020 0.00000 -0.10379 -0.10379 -0.07701 Item Value Threshold Converged? Maximum Force 0.004471 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.127695 0.001800 NO RMS Displacement 0.026114 0.001200 NO Predicted change in Energy=-2.765964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576523 1.559157 -0.048463 2 8 0 -2.621748 2.011197 0.775740 3 6 0 -3.269413 0.836937 1.339076 4 6 0 -1.543654 0.155125 -0.040133 5 1 0 -1.290934 2.289814 -0.777733 6 1 0 -3.127976 0.846321 2.427275 7 1 0 -4.311085 0.822703 0.990752 8 1 0 -1.331434 -0.548091 -0.826264 9 8 0 -2.588970 -0.320431 0.789706 10 6 0 0.213636 2.238068 1.064754 11 1 0 0.037505 3.310043 0.991614 12 6 0 0.171144 -0.470849 0.990136 13 1 0 0.016700 -1.544873 0.879905 14 6 0 1.106072 1.602297 0.221886 15 1 0 1.683896 2.161821 -0.508625 16 6 0 1.100268 0.197059 0.183557 17 1 0 1.671103 -0.332769 -0.570953 18 6 0 -0.163491 0.082951 2.353120 19 1 0 -1.131529 -0.326772 2.703704 20 1 0 0.600936 -0.290411 3.066344 21 6 0 -0.187722 1.623299 2.379332 22 1 0 -1.191677 1.992564 2.672738 23 1 0 0.507668 1.992741 3.161744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405755 0.000000 3 C 2.304938 1.454546 0.000000 4 C 1.404442 2.296288 2.311996 0.000000 5 H 1.071100 2.064455 3.241313 2.272624 0.000000 6 H 3.007393 2.083451 1.097392 3.012628 3.966165 7 H 3.016647 2.076681 1.098460 3.027714 3.794900 8 H 2.259544 3.283486 3.219123 1.075896 2.838609 9 O 2.293562 2.331900 1.450624 1.416852 3.309855 10 C 2.214688 2.859092 3.764313 2.940663 2.379321 11 H 2.598547 2.967361 4.143994 3.676693 2.436433 12 C 2.872970 3.742562 3.697228 2.096147 3.589470 13 H 3.610434 4.429210 4.084409 2.484184 4.377499 14 C 2.696529 3.790857 4.580257 3.030513 2.686551 15 H 3.347430 4.495648 5.450191 3.829281 2.989718 16 C 3.012367 4.182724 4.564951 2.653700 3.319872 17 H 3.794662 5.073099 5.424492 3.294613 3.961611 18 C 3.153323 3.499899 3.353137 2.763643 3.992946 19 H 3.365884 3.376966 2.790515 2.816152 4.358020 20 H 4.226612 4.574927 4.385654 3.801048 5.001365 21 C 2.797691 2.940486 3.346239 3.138137 3.410042 22 H 2.782244 2.375721 2.726007 3.295411 3.464673 23 H 3.851918 3.935302 4.350211 4.223360 4.340818 6 7 8 9 10 6 H 0.000000 7 H 1.861156 0.000000 8 H 3.969566 3.749525 0.000000 9 O 2.081699 2.076742 2.060238 0.000000 10 C 3.867789 4.741502 3.704845 3.804757 0.000000 11 H 4.260436 5.009700 4.479271 4.485474 1.088807 12 C 3.832036 4.665153 2.358605 2.771467 2.710278 13 H 4.242777 4.934311 2.392081 2.880436 3.792572 14 C 4.833466 5.526709 3.415292 4.203883 1.382415 15 H 5.788277 6.323066 4.066538 5.109268 2.154761 16 C 4.830513 5.506880 2.736451 3.774346 2.393395 17 H 5.780206 6.289722 3.021056 4.472109 3.377713 18 C 3.062091 4.427846 3.445401 2.913748 2.539024 19 H 2.332030 3.790129 3.542544 2.405736 3.327767 20 H 3.950361 5.447481 4.353486 3.919117 3.248010 21 C 3.041560 4.423939 4.037185 3.474333 1.505705 22 H 2.263488 3.732072 4.326369 3.293658 2.149602 23 H 3.882219 5.413185 5.073690 4.535030 2.131667 11 12 13 14 15 11 H 0.000000 12 C 3.783254 0.000000 13 H 4.856246 1.090657 0.000000 14 C 2.156551 2.400465 3.394761 0.000000 15 H 2.505939 3.386097 4.295013 1.086551 0.000000 16 C 3.387195 1.399979 2.166413 1.405773 2.163337 17 H 4.287229 2.169318 2.512217 2.166180 2.495401 18 C 3.508308 1.508775 2.202872 2.909014 3.990504 19 H 4.186206 2.157320 2.475570 3.858444 4.943559 20 H 4.193474 2.127890 2.587571 3.453758 4.468405 21 C 2.195813 2.538525 3.511038 2.515734 3.483283 22 H 2.464309 3.279761 4.145828 3.382104 4.291694 23 H 2.581821 3.301273 4.238226 3.025442 3.857941 16 17 18 19 20 16 C 0.000000 17 H 1.084369 0.000000 18 C 2.513386 3.476890 0.000000 19 H 3.406825 4.310239 1.108097 0.000000 20 H 2.966044 3.791698 1.110150 1.770385 0.000000 21 C 2.917963 3.998202 1.540762 2.190609 2.180883 22 H 3.830518 4.911640 2.192246 2.320323 2.929225 23 H 3.527782 4.549132 2.179822 2.876962 2.287047 21 22 23 21 C 0.000000 22 H 1.109220 0.000000 23 H 1.110055 1.768304 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 -0.636832 0.676494 -1.025557 2 8 0 -1.686306 1.175941 -0.234797 3 6 0 -2.367938 0.033795 0.353918 4 6 0 -0.633498 -0.726927 -0.972109 5 1 0 -0.323589 1.377408 -1.772454 6 1 0 -2.244960 0.075205 1.443611 7 1 0 -3.403573 0.029616 -0.012220 8 1 0 -0.422632 -1.459179 -1.731644 9 8 0 -1.702570 -1.154223 -0.146293 10 6 0 1.147850 1.354164 0.097171 11 1 0 0.995465 2.426606 -0.013054 12 6 0 1.049961 -1.354325 0.107783 13 1 0 0.874983 -2.427964 0.028954 14 6 0 2.041065 0.673632 -0.709126 15 1 0 2.642875 1.197544 -1.446645 16 6 0 2.006512 -0.731703 -0.702954 17 1 0 2.578950 -1.296983 -1.430022 18 6 0 0.703736 -0.750380 1.446357 19 1 0 -0.278517 -1.128840 1.792519 20 1 0 1.447877 -1.116161 2.184525 21 6 0 0.711299 0.790190 1.423257 22 1 0 -0.289578 1.189052 1.686929 23 1 0 1.400790 1.170303 2.205778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8977572 1.0951728 1.0213111 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1754126863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Exo\MOsExoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002269 -0.000262 0.001365 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524222030714E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 0.9999 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 0.000154842 -0.005994530 -0.000296717 2 8 -0.000148216 0.000078267 -0.000139813 3 6 0.000035198 -0.000206150 0.000208087 4 6 -0.001623008 0.005387306 -0.000700725 5 1 -0.000448899 -0.000025804 0.000204826 6 1 0.000105392 0.000039530 -0.000040766 7 1 -0.000031632 -0.000018896 0.000105080 8 1 0.000737622 0.000251065 0.000686913 9 8 -0.000377565 0.000210110 -0.000438861 10 6 -0.001661174 0.002527706 0.002943088 11 1 0.000372763 0.000182593 -0.000071570 12 6 0.006227564 0.002727953 -0.004095932 13 1 0.000166642 0.000320452 0.000258185 14 6 0.002200232 0.000214758 -0.001739913 15 1 0.000111375 -0.000045152 -0.000049542 16 6 -0.005575860 -0.005633192 0.003699078 17 1 0.000002561 -0.000083753 0.000313642 18 6 -0.000228748 0.000038908 -0.000723812 19 1 -0.000064145 -0.000067984 -0.000165872 20 1 -0.000074427 0.000061871 0.000116943 21 6 -0.000017691 0.000040516 -0.000057761 22 1 0.000008949 -0.000046015 0.000199735 23 1 0.000128224 0.000040442 -0.000214293 ------------------------------------------------------------------- Cartesian Forces: Max 0.006227564 RMS 0.001851501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007033980 RMS 0.000782741 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04730 0.00012 0.00311 0.00448 0.00924 Eigenvalues --- 0.01079 0.01384 0.01665 0.01755 0.02108 Eigenvalues --- 0.02327 0.02464 0.02838 0.02997 0.03137 Eigenvalues --- 0.03330 0.03630 0.04022 0.04076 0.04261 Eigenvalues --- 0.04722 0.05612 0.05702 0.06124 0.06484 Eigenvalues --- 0.06694 0.06833 0.07016 0.07047 0.07719 Eigenvalues --- 0.08590 0.08745 0.09019 0.09115 0.09984 Eigenvalues --- 0.10026 0.10386 0.12365 0.14744 0.19310 Eigenvalues --- 0.23557 0.24121 0.24261 0.25132 0.25253 Eigenvalues --- 0.25280 0.25829 0.26170 0.26293 0.26570 Eigenvalues --- 0.26884 0.27460 0.28853 0.31553 0.31773 Eigenvalues --- 0.31912 0.32971 0.33371 0.34620 0.36460 Eigenvalues --- 0.43175 0.46413 0.62235 Eigenvectors required to have negative eigenvalues: R4 R11 D8 D9 D2 1 -0.60295 -0.40386 0.22022 0.18742 -0.14962 D44 D45 D4 R2 D50 1 0.14891 0.13630 -0.12009 0.11955 0.11828 RFO step: Lambda0=9.074830352D-05 Lambda=-4.03657746D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00805084 RMS(Int)= 0.00006673 Iteration 2 RMS(Cart)= 0.00007058 RMS(Int)= 0.00002067 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65649 0.00029 0.00000 0.00478 0.00479 2.66128 R2 2.65401 -0.00419 0.00000 -0.01012 -0.01012 2.64389 R3 2.02409 -0.00028 0.00000 0.00146 0.00146 2.02554 R4 4.18515 0.00107 0.00000 -0.02667 -0.02667 4.15848 R5 2.74869 -0.00045 0.00000 -0.00039 -0.00038 2.74831 R6 2.07377 -0.00003 0.00000 0.00002 0.00002 2.07379 R7 2.07579 0.00000 0.00000 -0.00024 -0.00024 2.07555 R8 2.74128 -0.00059 0.00000 0.00055 0.00054 2.74182 R9 2.03315 -0.00052 0.00000 -0.00064 -0.00064 2.03250 R10 2.67746 0.00025 0.00000 -0.00091 -0.00092 2.67654 R11 3.96114 0.00106 0.00000 0.00655 0.00655 3.96769 R12 2.05755 0.00012 0.00000 -0.00053 -0.00053 2.05701 R13 2.61239 0.00246 0.00000 0.01421 0.01423 2.62661 R14 2.84537 -0.00068 0.00000 -0.00048 -0.00049 2.84488 R15 2.06104 -0.00037 0.00000 0.00016 0.00016 2.06120 R16 2.64558 -0.00703 0.00000 -0.01752 -0.01752 2.62806 R17 2.85117 -0.00003 0.00000 0.00166 0.00165 2.85282 R18 2.05328 0.00007 0.00000 -0.00126 -0.00126 2.05203 R19 2.65653 0.00175 0.00000 0.00049 0.00051 2.65704 R20 2.04916 -0.00018 0.00000 0.00124 0.00124 2.05040 R21 2.09400 0.00003 0.00000 -0.00019 -0.00019 2.09381 R22 2.09788 0.00000 0.00000 0.00035 0.00035 2.09823 R23 2.91162 0.00001 0.00000 0.00043 0.00040 2.91202 R24 2.09612 0.00003 0.00000 0.00035 0.00035 2.09648 R25 2.09770 -0.00006 0.00000 -0.00039 -0.00039 2.09731 A1 1.91282 0.00056 0.00000 -0.00038 -0.00042 1.91240 A2 1.95852 -0.00033 0.00000 -0.00638 -0.00642 1.95211 A3 1.78004 -0.00059 0.00000 0.00139 0.00140 1.78145 A4 2.31822 -0.00025 0.00000 -0.00191 -0.00203 2.31620 A5 1.85934 0.00036 0.00000 0.00771 0.00770 1.86705 A6 1.48830 0.00008 0.00000 0.00803 0.00803 1.49633 A7 1.87396 -0.00006 0.00000 -0.00073 -0.00074 1.87322 A8 1.89627 0.00019 0.00000 -0.00016 -0.00016 1.89611 A9 1.88588 0.00019 0.00000 0.00120 0.00121 1.88709 A10 1.86352 -0.00088 0.00000 -0.00160 -0.00163 1.86189 A11 2.02281 -0.00001 0.00000 0.00023 0.00023 2.02304 A12 1.89854 0.00026 0.00000 0.00117 0.00117 1.89971 A13 1.89061 0.00016 0.00000 -0.00101 -0.00100 1.88961 A14 2.28326 0.00012 0.00000 0.00353 0.00345 2.28671 A15 1.89838 0.00014 0.00000 0.00284 0.00283 1.90120 A16 1.89716 0.00042 0.00000 -0.00235 -0.00236 1.89481 A17 1.93274 -0.00011 0.00000 0.00025 0.00026 1.93300 A18 1.57338 -0.00071 0.00000 -0.01273 -0.01270 1.56067 A19 1.78795 0.00004 0.00000 0.00596 0.00597 1.79391 A20 1.87558 0.00024 0.00000 -0.00065 -0.00071 1.87487 A21 1.70852 0.00051 0.00000 0.00904 0.00904 1.71756 A22 1.64523 -0.00058 0.00000 0.00255 0.00252 1.64775 A23 1.66918 -0.00007 0.00000 0.00046 0.00048 1.66966 A24 2.11328 0.00029 0.00000 -0.00499 -0.00501 2.10827 A25 2.00150 0.00024 0.00000 0.00678 0.00673 2.00822 A26 2.11370 -0.00047 0.00000 -0.00605 -0.00605 2.10764 A27 1.69971 0.00030 0.00000 0.00649 0.00650 1.70621 A28 1.68835 0.00048 0.00000 -0.00502 -0.00502 1.68333 A29 1.72436 -0.00082 0.00000 -0.00341 -0.00341 1.72095 A30 2.10083 -0.00058 0.00000 0.00388 0.00390 2.10473 A31 2.00573 -0.00014 0.00000 -0.00561 -0.00562 2.00011 A32 2.08581 0.00072 0.00000 0.00270 0.00268 2.08849 A33 2.11344 0.00060 0.00000 -0.00105 -0.00104 2.11239 A34 2.06426 -0.00101 0.00000 -0.00104 -0.00105 2.06321 A35 2.09281 0.00036 0.00000 0.00157 0.00157 2.09438 A36 2.05323 0.00096 0.00000 0.00331 0.00327 2.05650 A37 2.11431 -0.00063 0.00000 0.00127 0.00127 2.11558 A38 2.10043 -0.00030 0.00000 -0.00324 -0.00324 2.09719 A39 1.92181 -0.00009 0.00000 -0.00116 -0.00116 1.92065 A40 1.87990 -0.00028 0.00000 -0.00031 -0.00031 1.87960 A41 1.96688 0.00057 0.00000 0.00276 0.00276 1.96965 A42 1.84827 0.00010 0.00000 -0.00027 -0.00027 1.84801 A43 1.92894 -0.00026 0.00000 0.00106 0.00106 1.92999 A44 1.91360 -0.00007 0.00000 -0.00234 -0.00234 1.91126 A45 1.97049 -0.00066 0.00000 -0.00139 -0.00138 1.96911 A46 1.91376 0.00015 0.00000 0.00081 0.00080 1.91456 A47 1.88862 0.00024 0.00000 0.00036 0.00036 1.88898 A48 1.93002 0.00022 0.00000 -0.00129 -0.00129 1.92873 A49 1.91226 0.00018 0.00000 0.00175 0.00175 1.91400 A50 1.84394 -0.00009 0.00000 -0.00010 -0.00010 1.84384 D1 0.00944 0.00011 0.00000 0.00032 0.00032 0.00977 D2 2.76075 0.00000 0.00000 -0.01693 -0.01690 2.74385 D3 -1.95590 -0.00022 0.00000 -0.00888 -0.00887 -1.96478 D4 2.48800 0.00023 0.00000 0.02134 0.02136 2.50936 D5 0.01007 0.00001 0.00000 0.00975 0.00976 0.01983 D6 -1.92391 -0.00031 0.00000 0.00257 0.00258 -1.92133 D7 -0.15268 0.00032 0.00000 0.04476 0.04476 -0.10792 D8 -2.63062 0.00010 0.00000 0.03317 0.03316 -2.59745 D9 1.71859 -0.00021 0.00000 0.02599 0.02598 1.74457 D10 -1.88206 -0.00003 0.00000 0.02649 0.02653 -1.85552 D11 1.92319 -0.00025 0.00000 0.01490 0.01493 1.93813 D12 -0.01078 -0.00057 0.00000 0.00773 0.00775 -0.00303 D13 -1.11557 0.00013 0.00000 -0.01281 -0.01281 -1.12838 D14 3.03470 -0.00013 0.00000 -0.00983 -0.00984 3.02486 D15 0.90774 0.00046 0.00000 -0.00417 -0.00417 0.90357 D16 -3.12058 -0.00037 0.00000 -0.01585 -0.01584 -3.13641 D17 1.02970 -0.00063 0.00000 -0.01286 -0.01287 1.01683 D18 -1.09726 -0.00004 0.00000 -0.00720 -0.00720 -1.10447 D19 0.83454 -0.00018 0.00000 -0.01777 -0.01778 0.81675 D20 -1.29838 -0.00044 0.00000 -0.01478 -0.01482 -1.31319 D21 2.85785 0.00014 0.00000 -0.00912 -0.00915 2.84870 D22 2.02021 -0.00024 0.00000 -0.00945 -0.00945 2.01075 D23 -2.05511 -0.00001 0.00000 -0.00848 -0.00848 -2.06359 D24 -0.02470 -0.00018 0.00000 -0.00988 -0.00988 -0.03458 D25 0.03072 0.00018 0.00000 0.01568 0.01566 0.04638 D26 -2.01269 0.00029 0.00000 0.01613 0.01613 -1.99656 D27 2.05797 0.00003 0.00000 0.01574 0.01573 2.07370 D28 -0.02548 -0.00014 0.00000 -0.01581 -0.01584 -0.04132 D29 -2.64525 -0.00038 0.00000 -0.02604 -0.02601 -2.67126 D30 1.98067 0.00041 0.00000 -0.01449 -0.01449 1.96618 D31 -3.13513 -0.00005 0.00000 -0.01429 -0.01429 3.13376 D32 -1.00733 -0.00047 0.00000 -0.00999 -0.00999 -1.01732 D33 1.11050 0.00021 0.00000 -0.00926 -0.00924 1.10125 D34 -0.80145 -0.00011 0.00000 -0.01714 -0.01711 -0.81856 D35 1.32634 -0.00054 0.00000 -0.01285 -0.01281 1.31353 D36 -2.83901 0.00014 0.00000 -0.01212 -0.01206 -2.85107 D37 1.14103 -0.00039 0.00000 -0.01938 -0.01938 1.12164 D38 -3.01436 -0.00081 0.00000 -0.01509 -0.01508 -3.02944 D39 -0.89653 -0.00013 0.00000 -0.01436 -0.01433 -0.91087 D40 1.82091 0.00034 0.00000 0.00388 0.00386 1.82477 D41 -1.15007 0.00056 0.00000 0.00717 0.00716 -1.14291 D42 0.04294 0.00004 0.00000 -0.00744 -0.00740 0.03554 D43 -2.92805 0.00027 0.00000 -0.00415 -0.00410 -2.93214 D44 -2.73076 -0.00019 0.00000 0.00496 0.00494 -2.72582 D45 0.58145 0.00004 0.00000 0.00824 0.00823 0.58968 D46 1.19021 -0.00043 0.00000 -0.00217 -0.00220 1.18801 D47 -0.97023 -0.00036 0.00000 -0.00011 -0.00014 -0.97037 D48 -2.97339 -0.00046 0.00000 -0.00061 -0.00064 -2.97402 D49 2.95948 0.00016 0.00000 0.00946 0.00949 2.96897 D50 0.79903 0.00023 0.00000 0.01152 0.01155 0.81058 D51 -1.20412 0.00013 0.00000 0.01102 0.01105 -1.19307 D52 -0.52794 0.00040 0.00000 -0.00433 -0.00433 -0.53227 D53 -2.68839 0.00047 0.00000 -0.00227 -0.00227 -2.69066 D54 1.59164 0.00036 0.00000 -0.00277 -0.00277 1.58888 D55 1.17873 -0.00030 0.00000 0.00170 0.00169 1.18042 D56 -1.77686 -0.00045 0.00000 -0.00606 -0.00607 -1.78294 D57 2.97056 0.00022 0.00000 0.00723 0.00723 2.97779 D58 0.01496 0.00006 0.00000 -0.00053 -0.00053 0.01443 D59 -0.63836 0.00018 0.00000 0.00808 0.00809 -0.63027 D60 2.68923 0.00003 0.00000 0.00033 0.00033 2.68955 D61 1.00006 0.00002 0.00000 0.00527 0.00529 1.00534 D62 3.00779 -0.00006 0.00000 0.00418 0.00419 3.01199 D63 -1.16241 0.00002 0.00000 0.00277 0.00278 -1.15963 D64 -0.78779 0.00013 0.00000 0.00112 0.00112 -0.78667 D65 1.21994 0.00005 0.00000 0.00003 0.00003 1.21997 D66 -2.95026 0.00013 0.00000 -0.00138 -0.00138 -2.95165 D67 2.79674 0.00029 0.00000 -0.00200 -0.00200 2.79474 D68 -1.47871 0.00021 0.00000 -0.00309 -0.00309 -1.48180 D69 0.63426 0.00029 0.00000 -0.00450 -0.00450 0.62976 D70 0.01754 -0.00016 0.00000 -0.00952 -0.00953 0.00802 D71 2.97469 -0.00005 0.00000 -0.00134 -0.00136 2.97333 D72 -2.95552 0.00004 0.00000 -0.00602 -0.00600 -2.96152 D73 0.00162 0.00015 0.00000 0.00217 0.00217 0.00379 D74 -0.06451 0.00029 0.00000 0.00588 0.00589 -0.05862 D75 2.08695 0.00017 0.00000 0.00496 0.00496 2.09191 D76 -2.17066 0.00029 0.00000 0.00512 0.00512 -2.16555 D77 -2.22304 0.00019 0.00000 0.00459 0.00459 -2.21845 D78 -0.07158 0.00007 0.00000 0.00367 0.00367 -0.06792 D79 1.95399 0.00019 0.00000 0.00382 0.00382 1.95781 D80 2.02914 0.00026 0.00000 0.00568 0.00569 2.03483 D81 -2.10259 0.00015 0.00000 0.00476 0.00476 -2.09782 D82 -0.07701 0.00027 0.00000 0.00492 0.00492 -0.07209 Item Value Threshold Converged? Maximum Force 0.007034 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.040037 0.001800 NO RMS Displacement 0.008058 0.001200 NO Predicted change in Energy=-1.588668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572008 1.562018 -0.040335 2 8 0 -2.619397 2.009165 0.788109 3 6 0 -3.268291 0.830511 1.340225 4 6 0 -1.541716 0.163261 -0.043806 5 1 0 -1.300592 2.296898 -0.771903 6 1 0 -3.119508 0.825135 2.427481 7 1 0 -4.312122 0.823606 0.998600 8 1 0 -1.313664 -0.535913 -0.828640 9 8 0 -2.595328 -0.321191 0.769396 10 6 0 0.207887 2.240413 1.061608 11 1 0 0.043503 3.313672 0.984280 12 6 0 0.172246 -0.470801 0.989957 13 1 0 0.016441 -1.545543 0.888149 14 6 0 1.106774 1.595724 0.219989 15 1 0 1.687973 2.151656 -0.509599 16 6 0 1.093663 0.190181 0.184868 17 1 0 1.666128 -0.341679 -0.567917 18 6 0 -0.165917 0.086991 2.351411 19 1 0 -1.134112 -0.323579 2.700254 20 1 0 0.597250 -0.284381 3.067302 21 6 0 -0.189751 1.627555 2.377911 22 1 0 -1.193620 1.995713 2.673699 23 1 0 0.506933 1.998485 3.158174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408291 0.000000 3 C 2.306171 1.454345 0.000000 4 C 1.399089 2.293652 2.311238 0.000000 5 H 1.071871 2.062929 3.237779 2.267305 0.000000 6 H 3.004642 2.083166 1.097401 3.005788 3.963660 7 H 3.022063 2.077300 1.098335 3.032790 3.791383 8 H 2.255988 3.285763 3.223609 1.075555 2.833410 9 O 2.291140 2.330555 1.450910 1.416365 3.302474 10 C 2.200574 2.849880 3.761551 2.932169 2.374966 11 H 2.593840 2.971744 4.154608 3.673550 2.434050 12 C 2.869891 3.739551 3.695050 2.099611 3.596326 13 H 3.611397 4.426466 4.079150 2.493272 4.388018 14 C 2.691612 3.791839 4.580575 3.022588 2.696461 15 H 3.345946 4.500865 5.452689 3.821200 3.003568 16 C 3.006403 4.178447 4.557578 2.645419 3.329584 17 H 3.793143 5.072574 5.418812 3.289366 3.975567 18 C 3.142172 3.486865 3.346646 2.763277 3.990772 19 H 3.355303 3.362152 2.781424 2.816562 4.353216 20 H 4.215718 4.560910 4.378148 3.801914 5.000430 21 C 2.786188 2.928528 3.345068 3.136348 3.406364 22 H 2.774392 2.363995 2.727656 3.296041 3.460394 23 H 3.839656 3.923170 4.349875 4.221100 4.336093 6 7 8 9 10 6 H 0.000000 7 H 1.861191 0.000000 8 H 3.964322 3.765349 0.000000 9 O 2.082804 2.076169 2.059730 0.000000 10 C 3.865253 4.737278 3.687295 3.808571 0.000000 11 H 4.275546 5.017181 4.466306 4.496869 1.088525 12 C 3.818582 4.667453 2.349354 2.780376 2.712395 13 H 4.221828 4.935740 2.394973 2.886949 3.794760 14 C 4.829937 5.528728 3.391463 4.204993 1.389944 15 H 5.787743 6.327679 4.041614 5.108568 2.160376 16 C 4.814903 5.503263 2.711021 3.769858 2.399318 17 H 5.765083 6.288986 2.997477 4.466412 3.383640 18 C 3.045381 4.423089 3.437740 2.927698 2.537823 19 H 2.309923 3.783042 3.539833 2.421439 3.325684 20 H 3.931246 5.441425 4.346634 3.933736 3.247922 21 C 3.038061 4.420721 4.028120 3.488800 1.505445 22 H 2.267140 3.728921 4.323184 3.310468 2.150102 23 H 3.880946 5.409935 5.062848 4.550953 2.131559 11 12 13 14 15 11 H 0.000000 12 C 3.786667 0.000000 13 H 4.860242 1.090739 0.000000 14 C 2.160100 2.395145 3.391582 0.000000 15 H 2.507237 3.379849 4.291503 1.085887 0.000000 16 C 3.390884 1.390710 2.160497 1.406044 2.163995 17 H 4.289968 2.162251 2.508164 2.164996 2.494113 18 C 3.510609 1.509649 2.199899 2.904992 3.985614 19 H 4.190578 2.157165 2.469958 3.854479 4.939039 20 H 4.194235 2.128554 2.583907 3.449870 4.462978 21 C 2.199911 2.541762 3.511475 2.517661 3.483998 22 H 2.474192 3.283941 4.146436 3.387107 4.296659 23 H 2.582693 3.303112 4.237184 3.025716 3.856277 16 17 18 19 20 16 C 0.000000 17 H 1.085024 0.000000 18 C 2.508206 3.473129 0.000000 19 H 3.399132 4.303791 1.107999 0.000000 20 H 2.963116 3.789538 1.110334 1.770276 0.000000 21 C 2.919355 4.000010 1.540976 2.191494 2.179480 22 H 3.832218 4.914228 2.191635 2.320207 2.925914 23 H 3.529131 4.550149 2.181147 2.880052 2.286458 21 22 23 21 C 0.000000 22 H 1.109407 0.000000 23 H 1.109850 1.768221 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 -0.630855 0.656398 -1.032304 2 8 0 -1.682876 1.169617 -0.249272 3 6 0 -2.366352 0.036539 0.354148 4 6 0 -0.630329 -0.740760 -0.958809 5 1 0 -0.331017 1.344267 -1.797706 6 1 0 -2.236854 0.087940 1.442669 7 1 0 -3.403926 0.032069 -0.006072 8 1 0 -0.403470 -1.486526 -1.699879 9 8 0 -1.708160 -1.158248 -0.140229 10 6 0 1.143450 1.358058 0.064072 11 1 0 1.003365 2.428559 -0.074821 12 6 0 1.051291 -1.351709 0.139947 13 1 0 0.874426 -2.427035 0.094089 14 6 0 2.043047 0.649930 -0.724105 15 1 0 2.648700 1.152973 -1.471957 16 6 0 2.000599 -0.754861 -0.682649 17 1 0 2.574742 -1.338837 -1.394414 18 6 0 0.701213 -0.713133 1.462335 19 1 0 -0.281496 -1.084139 1.814894 20 1 0 1.443588 -1.060005 2.211602 21 6 0 0.709760 0.826722 1.404207 22 1 0 -0.291078 1.230912 1.660600 23 1 0 1.400368 1.225767 2.175952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8996353 1.0969181 1.0223386 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3106493386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Exo\MOsExoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.010737 0.000386 0.000311 Ang= 1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.536283465158E-02 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9999 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 -0.000307803 0.000127359 -0.000230627 2 8 -0.000254069 -0.000088258 -0.000274492 3 6 0.000111414 0.000019090 -0.000006495 4 6 -0.001831117 0.000190592 -0.001150122 5 1 -0.000167488 0.000009884 0.000243896 6 1 0.000068433 0.000004229 -0.000028362 7 1 -0.000015989 -0.000031056 0.000078013 8 1 0.000224641 -0.000044574 0.000271880 9 8 -0.000033470 -0.000055581 0.000091052 10 6 0.002897003 -0.001482014 -0.001424276 11 1 0.000040873 -0.000072185 0.000077869 12 6 0.000729605 -0.001093311 0.001749068 13 1 -0.000104861 0.000055148 -0.000018672 14 6 -0.002029170 0.003172709 0.001690629 15 1 0.000023567 0.000046865 0.000095177 16 6 0.000803463 -0.000838558 -0.000680941 17 1 0.000089589 -0.000032824 0.000002368 18 6 -0.000065221 0.000015960 -0.000150874 19 1 -0.000062626 0.000054460 -0.000140293 20 1 -0.000120729 -0.000046604 0.000051083 21 6 -0.000239358 0.000071147 -0.000282999 22 1 0.000062322 0.000077966 0.000196496 23 1 0.000180990 -0.000060442 -0.000159378 ------------------------------------------------------------------- Cartesian Forces: Max 0.003172709 RMS 0.000779344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002796878 RMS 0.000328335 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 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04000 -0.00395 0.00227 0.00339 0.00641 Eigenvalues --- 0.01071 0.01362 0.01686 0.01738 0.02120 Eigenvalues --- 0.02331 0.02477 0.02831 0.02998 0.03139 Eigenvalues --- 0.03337 0.03645 0.03959 0.04121 0.04280 Eigenvalues --- 0.04726 0.05646 0.05712 0.06121 0.06478 Eigenvalues --- 0.06696 0.06826 0.07016 0.07086 0.07713 Eigenvalues --- 0.08583 0.08698 0.09021 0.09109 0.09993 Eigenvalues --- 0.10056 0.10387 0.12369 0.14756 0.19336 Eigenvalues --- 0.23566 0.24123 0.24290 0.25133 0.25253 Eigenvalues --- 0.25280 0.25834 0.26170 0.26293 0.26660 Eigenvalues --- 0.26884 0.27477 0.28864 0.31563 0.31791 Eigenvalues --- 0.31926 0.32961 0.33412 0.34634 0.37498 Eigenvalues --- 0.43142 0.46406 0.62311 Eigenvectors required to have negative eigenvalues: R4 R11 D8 D4 D44 1 -0.59694 -0.40709 0.18229 -0.17149 0.16160 D9 D45 D2 D52 D29 1 0.16028 0.13895 -0.13283 -0.13112 0.12904 RFO step: Lambda0=5.437344870D-05 Lambda=-4.06124442D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05335647 RMS(Int)= 0.00493111 Iteration 2 RMS(Cart)= 0.00345449 RMS(Int)= 0.00085710 Iteration 3 RMS(Cart)= 0.00002156 RMS(Int)= 0.00085682 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00085682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66128 0.00000 0.00000 0.01218 0.01241 2.67369 R2 2.64389 0.00024 0.00000 0.01706 0.01649 2.66039 R3 2.02554 -0.00020 0.00000 0.00236 0.00236 2.02790 R4 4.15848 0.00111 0.00000 -0.14103 -0.14105 4.01743 R5 2.74831 0.00000 0.00000 -0.00593 -0.00602 2.74229 R6 2.07379 -0.00002 0.00000 0.00107 0.00107 2.07485 R7 2.07555 -0.00001 0.00000 -0.00133 -0.00133 2.07423 R8 2.74182 -0.00007 0.00000 0.00680 0.00647 2.74829 R9 2.03250 -0.00012 0.00000 -0.00763 -0.00763 2.02488 R10 2.67654 0.00001 0.00000 -0.01864 -0.01868 2.65786 R11 3.96769 0.00133 0.00000 0.19596 0.19550 4.16319 R12 2.05701 -0.00008 0.00000 0.00405 0.00405 2.06107 R13 2.62661 -0.00280 0.00000 -0.03148 -0.03050 2.59611 R14 2.84488 -0.00005 0.00000 0.00705 0.00668 2.85156 R15 2.06120 -0.00004 0.00000 -0.00429 -0.00429 2.05690 R16 2.62806 0.00096 0.00000 0.01869 0.01927 2.64733 R17 2.85282 -0.00036 0.00000 -0.00782 -0.00809 2.84473 R18 2.05203 -0.00003 0.00000 0.00106 0.00106 2.05309 R19 2.65704 0.00157 0.00000 -0.00114 0.00052 2.65755 R20 2.05040 0.00006 0.00000 -0.00008 -0.00008 2.05032 R21 2.09381 -0.00001 0.00000 0.00022 0.00022 2.09403 R22 2.09823 -0.00003 0.00000 0.00090 0.00090 2.09913 R23 2.91202 -0.00001 0.00000 -0.00117 -0.00200 2.91002 R24 2.09648 0.00002 0.00000 -0.00045 -0.00045 2.09602 R25 2.09731 -0.00002 0.00000 0.00022 0.00022 2.09753 A1 1.91240 -0.00017 0.00000 -0.01707 -0.01739 1.89501 A2 1.95211 -0.00004 0.00000 -0.02502 -0.02786 1.92425 A3 1.78145 0.00027 0.00000 0.03328 0.03436 1.81580 A4 2.31620 0.00018 0.00000 -0.01067 -0.01417 2.30203 A5 1.86705 -0.00002 0.00000 0.01945 0.01755 1.88459 A6 1.49633 -0.00013 0.00000 0.05491 0.05640 1.55273 A7 1.87322 0.00007 0.00000 0.00547 0.00493 1.87815 A8 1.89611 -0.00007 0.00000 0.00001 0.00001 1.89611 A9 1.88709 0.00006 0.00000 0.00621 0.00663 1.89372 A10 1.86189 0.00008 0.00000 -0.00070 -0.00163 1.86027 A11 2.02304 0.00000 0.00000 0.00076 0.00073 2.02377 A12 1.89971 -0.00003 0.00000 -0.00004 -0.00009 1.89962 A13 1.88961 -0.00003 0.00000 -0.00633 -0.00586 1.88375 A14 2.28671 0.00007 0.00000 0.03726 0.03296 2.31967 A15 1.90120 0.00010 0.00000 0.01054 0.01015 1.91135 A16 1.89481 -0.00016 0.00000 -0.02838 -0.02990 1.86491 A17 1.93300 -0.00005 0.00000 0.01835 0.01584 1.94884 A18 1.56067 0.00005 0.00000 -0.06962 -0.06721 1.49346 A19 1.79391 -0.00012 0.00000 -0.00571 -0.00428 1.78964 A20 1.87487 -0.00008 0.00000 -0.00224 -0.00341 1.87146 A21 1.71756 -0.00005 0.00000 -0.00743 -0.00700 1.71056 A22 1.64775 0.00040 0.00000 0.05326 0.05261 1.70036 A23 1.66966 -0.00026 0.00000 0.01367 0.01390 1.68356 A24 2.10827 -0.00021 0.00000 -0.00895 -0.00894 2.09932 A25 2.00822 -0.00008 0.00000 -0.01339 -0.01409 1.99413 A26 2.10764 0.00026 0.00000 0.00011 -0.00134 2.10630 A27 1.70621 -0.00006 0.00000 0.01601 0.01653 1.72274 A28 1.68333 -0.00004 0.00000 -0.04745 -0.04818 1.63515 A29 1.72095 -0.00001 0.00000 -0.02987 -0.02909 1.69186 A30 2.10473 0.00020 0.00000 0.01367 0.01407 2.11880 A31 2.00011 0.00007 0.00000 -0.00203 -0.00294 1.99717 A32 2.08849 -0.00022 0.00000 0.01629 0.01457 2.10306 A33 2.11239 -0.00020 0.00000 0.00178 0.00171 2.11410 A34 2.06321 0.00028 0.00000 0.00239 0.00251 2.06572 A35 2.09438 -0.00006 0.00000 -0.00271 -0.00279 2.09159 A36 2.05650 -0.00045 0.00000 -0.00263 -0.00288 2.05362 A37 2.11558 0.00023 0.00000 0.00121 0.00131 2.11689 A38 2.09719 0.00021 0.00000 0.00253 0.00266 2.09985 A39 1.92065 0.00000 0.00000 0.00001 -0.00001 1.92064 A40 1.87960 0.00006 0.00000 0.00014 0.00017 1.87977 A41 1.96965 -0.00012 0.00000 0.00223 0.00221 1.97185 A42 1.84801 -0.00001 0.00000 -0.00403 -0.00403 1.84398 A43 1.92999 0.00011 0.00000 0.00215 0.00190 1.93190 A44 1.91126 -0.00003 0.00000 -0.00097 -0.00071 1.91054 A45 1.96911 0.00031 0.00000 -0.00239 -0.00255 1.96656 A46 1.91456 -0.00002 0.00000 0.00195 0.00204 1.91660 A47 1.88898 -0.00019 0.00000 -0.00227 -0.00227 1.88672 A48 1.92873 -0.00009 0.00000 0.00334 0.00312 1.93186 A49 1.91400 -0.00008 0.00000 -0.00173 -0.00142 1.91258 A50 1.84384 0.00005 0.00000 0.00120 0.00118 1.84502 D1 0.00977 0.00013 0.00000 0.02016 0.01981 0.02958 D2 2.74385 0.00013 0.00000 -0.07945 -0.07825 2.66560 D3 -1.96478 0.00008 0.00000 -0.01114 -0.00955 -1.97432 D4 2.50936 0.00006 0.00000 0.15308 0.15492 2.66428 D5 0.01983 -0.00015 0.00000 0.03010 0.03048 0.05031 D6 -1.92133 0.00001 0.00000 0.04570 0.04540 -1.87593 D7 -0.10792 0.00017 0.00000 0.28664 0.28720 0.17928 D8 -2.59745 -0.00004 0.00000 0.16366 0.16276 -2.43470 D9 1.74457 0.00012 0.00000 0.17926 0.17768 1.92226 D10 -1.85552 0.00029 0.00000 0.19326 0.19515 -1.66037 D11 1.93813 0.00008 0.00000 0.07028 0.07071 2.00884 D12 -0.00303 0.00024 0.00000 0.08588 0.08564 0.08261 D13 -1.12838 0.00004 0.00000 -0.06185 -0.06208 -1.19046 D14 3.02486 0.00018 0.00000 -0.06314 -0.06373 2.96113 D15 0.90357 -0.00011 0.00000 -0.07404 -0.07494 0.82863 D16 -3.13641 0.00011 0.00000 -0.06477 -0.06532 3.08146 D17 1.01683 0.00025 0.00000 -0.06607 -0.06697 0.94986 D18 -1.10447 -0.00004 0.00000 -0.07697 -0.07817 -1.18264 D19 0.81675 -0.00003 0.00000 -0.07630 -0.07635 0.74040 D20 -1.31319 0.00011 0.00000 -0.07759 -0.07800 -1.39119 D21 2.84870 -0.00018 0.00000 -0.08849 -0.08921 2.75949 D22 2.01075 -0.00009 0.00000 -0.06109 -0.06105 1.94970 D23 -2.06359 -0.00010 0.00000 -0.05603 -0.05571 -2.11929 D24 -0.03458 -0.00006 0.00000 -0.06068 -0.06008 -0.09466 D25 0.04638 -0.00003 0.00000 0.07854 0.07805 0.12443 D26 -1.99656 0.00002 0.00000 0.07893 0.07896 -1.91760 D27 2.07370 0.00007 0.00000 0.08227 0.08203 2.15573 D28 -0.04132 0.00011 0.00000 -0.06790 -0.06787 -0.10919 D29 -2.67126 -0.00009 0.00000 -0.17265 -0.17149 -2.84276 D30 1.96618 -0.00008 0.00000 -0.09853 -0.09972 1.86646 D31 3.13376 -0.00002 0.00000 -0.07351 -0.07340 3.06036 D32 -1.01732 0.00017 0.00000 -0.06689 -0.06662 -1.08394 D33 1.10125 -0.00007 0.00000 -0.06840 -0.06740 1.03385 D34 -0.81856 0.00003 0.00000 -0.07285 -0.07195 -0.89051 D35 1.31353 0.00022 0.00000 -0.06623 -0.06517 1.24837 D36 -2.85107 -0.00002 0.00000 -0.06774 -0.06595 -2.91702 D37 1.12164 -0.00002 0.00000 -0.07108 -0.07092 1.05072 D38 -3.02944 0.00017 0.00000 -0.06446 -0.06414 -3.09358 D39 -0.91087 -0.00007 0.00000 -0.06597 -0.06492 -0.97579 D40 1.82477 0.00007 0.00000 -0.01737 -0.01743 1.80734 D41 -1.14291 -0.00008 0.00000 -0.02657 -0.02676 -1.16967 D42 0.03554 -0.00008 0.00000 -0.04012 -0.04009 -0.00455 D43 -2.93214 -0.00023 0.00000 -0.04932 -0.04942 -2.98157 D44 -2.72582 0.00005 0.00000 0.03152 0.03158 -2.69424 D45 0.58968 -0.00010 0.00000 0.02232 0.02225 0.61193 D46 1.18801 0.00017 0.00000 0.01255 0.01183 1.19985 D47 -0.97037 0.00009 0.00000 0.00847 0.00808 -0.96230 D48 -2.97402 0.00014 0.00000 0.00725 0.00684 -2.96719 D49 2.96897 -0.00003 0.00000 0.00834 0.00793 2.97690 D50 0.81058 -0.00012 0.00000 0.00426 0.00418 0.81476 D51 -1.19307 -0.00007 0.00000 0.00304 0.00294 -1.19013 D52 -0.53227 -0.00018 0.00000 -0.05870 -0.05883 -0.59110 D53 -2.69066 -0.00027 0.00000 -0.06278 -0.06259 -2.75325 D54 1.58888 -0.00022 0.00000 -0.06400 -0.06383 1.52505 D55 1.18042 -0.00004 0.00000 -0.01948 -0.01946 1.16096 D56 -1.78294 -0.00004 0.00000 -0.02676 -0.02675 -1.80969 D57 2.97779 -0.00008 0.00000 -0.02701 -0.02726 2.95053 D58 0.01443 -0.00008 0.00000 -0.03430 -0.03455 -0.02012 D59 -0.63027 0.00005 0.00000 0.04070 0.04107 -0.58920 D60 2.68955 0.00005 0.00000 0.03341 0.03379 2.72334 D61 1.00534 -0.00007 0.00000 -0.00238 -0.00161 1.00373 D62 3.01199 -0.00005 0.00000 -0.00707 -0.00630 3.00569 D63 -1.15963 -0.00012 0.00000 -0.00680 -0.00570 -1.16533 D64 -0.78667 -0.00001 0.00000 -0.00491 -0.00501 -0.79168 D65 1.21997 0.00001 0.00000 -0.00961 -0.00970 1.21027 D66 -2.95165 -0.00007 0.00000 -0.00934 -0.00909 -2.96074 D67 2.79474 -0.00018 0.00000 -0.07244 -0.07284 2.72190 D68 -1.48180 -0.00016 0.00000 -0.07713 -0.07753 -1.55934 D69 0.62976 -0.00023 0.00000 -0.07686 -0.07693 0.55284 D70 0.00802 0.00008 0.00000 -0.01461 -0.01449 -0.00648 D71 2.97333 0.00008 0.00000 -0.00753 -0.00742 2.96591 D72 -2.96152 -0.00006 0.00000 -0.02417 -0.02416 -2.98568 D73 0.00379 -0.00006 0.00000 -0.01709 -0.01708 -0.01329 D74 -0.05862 -0.00003 0.00000 0.07612 0.07605 0.01743 D75 2.09191 0.00010 0.00000 0.07943 0.07920 2.17111 D76 -2.16555 0.00007 0.00000 0.08181 0.08161 -2.08393 D77 -2.21845 -0.00002 0.00000 0.07285 0.07299 -2.14546 D78 -0.06792 0.00011 0.00000 0.07616 0.07615 0.00823 D79 1.95781 0.00008 0.00000 0.07854 0.07855 2.03637 D80 2.03483 -0.00005 0.00000 0.07708 0.07721 2.11204 D81 -2.09782 0.00008 0.00000 0.08038 0.08036 -2.01746 D82 -0.07209 0.00005 0.00000 0.08276 0.08277 0.01068 Item Value Threshold Converged? Maximum Force 0.002797 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.241920 0.001800 NO RMS Displacement 0.053437 0.001200 NO Predicted change in Energy=-1.623485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568771 1.612230 -0.008248 2 8 0 -2.618905 2.001680 0.856257 3 6 0 -3.254252 0.793011 1.347498 4 6 0 -1.559301 0.207298 -0.097817 5 1 0 -1.384261 2.378020 -0.737017 6 1 0 -3.043497 0.697116 2.420771 7 1 0 -4.315043 0.818261 1.066636 8 1 0 -1.235389 -0.472944 -0.859724 9 8 0 -2.631530 -0.318065 0.645491 10 6 0 0.193381 2.216363 1.016170 11 1 0 0.053288 3.295048 0.936330 12 6 0 0.196062 -0.493015 1.034330 13 1 0 0.027433 -1.565269 0.953118 14 6 0 1.098411 1.573544 0.206827 15 1 0 1.684821 2.121135 -0.525728 16 6 0 1.109300 0.167278 0.202131 17 1 0 1.690775 -0.373377 -0.537305 18 6 0 -0.195179 0.099987 2.361512 19 1 0 -1.187352 -0.284032 2.671408 20 1 0 0.522018 -0.273692 3.123022 21 6 0 -0.184492 1.639863 2.358509 22 1 0 -1.169606 2.039160 2.675315 23 1 0 0.544860 2.008298 3.109726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414858 0.000000 3 C 2.313009 1.451160 0.000000 4 C 1.407816 2.291904 2.303226 0.000000 5 H 1.073118 2.050488 3.217814 2.269636 0.000000 6 H 2.985362 2.080834 1.097966 2.964127 3.943366 7 H 3.054140 2.078851 1.097633 3.053414 3.778293 8 H 2.276864 3.313982 3.248119 1.071518 2.857485 9 O 2.298449 2.329334 1.454333 1.406480 3.276566 10 C 2.125932 2.824998 3.744580 2.889498 2.364054 11 H 2.520947 2.969819 4.167621 3.633744 2.389053 12 C 2.938309 3.765535 3.695484 2.203066 3.725310 13 H 3.683556 4.442478 4.060353 2.600804 4.516521 14 C 2.676118 3.797828 4.566841 3.003809 2.775190 15 H 3.333561 4.521749 5.446773 3.790806 3.087053 16 C 3.050280 4.206237 4.554557 2.685704 3.462257 17 H 3.853203 5.114319 5.419062 3.330665 4.131091 18 C 3.128800 3.428801 3.296427 2.814364 4.025448 19 H 3.304822 3.250939 2.680454 2.836963 4.329279 20 H 4.211051 4.492321 4.307035 3.864848 5.056222 21 C 2.741994 2.883408 3.341067 3.158462 3.400971 22 H 2.746472 2.326122 2.767984 3.346317 3.435828 23 H 3.787620 3.884273 4.360690 4.237856 4.319217 6 7 8 9 10 6 H 0.000000 7 H 1.861501 0.000000 8 H 3.924277 3.855171 0.000000 9 O 2.086128 2.074323 2.058851 0.000000 10 C 3.841666 4.720500 3.576694 3.813246 0.000000 11 H 4.306145 5.023322 4.368554 4.510811 1.090670 12 C 3.719325 4.697931 2.374216 2.859559 2.709440 13 H 4.086931 4.954916 2.464607 2.953004 3.785796 14 C 4.777560 5.533101 3.282114 4.205124 1.373802 15 H 5.750364 6.342829 3.920259 5.094344 2.147304 16 C 4.738019 5.531242 2.652356 3.798149 2.387534 17 H 5.684145 6.329492 2.945557 4.481560 3.370790 18 C 2.910841 4.377887 3.433169 3.009202 2.537709 19 H 2.114415 3.684128 3.536508 2.488202 3.301244 20 H 3.761452 5.368262 4.357804 4.010610 3.278293 21 C 3.011073 4.405158 3.990660 3.571541 1.508978 22 H 2.318910 3.737943 4.337222 3.437137 2.154506 23 H 3.882031 5.404541 5.008232 4.644768 2.133028 11 12 13 14 15 11 H 0.000000 12 C 3.792019 0.000000 13 H 4.860414 1.088467 0.000000 14 C 2.141969 2.402012 3.399425 0.000000 15 H 2.485475 3.388800 4.303893 1.086448 0.000000 16 C 3.381886 1.400909 2.176267 1.406317 2.162999 17 H 4.279054 2.172215 2.531536 2.166825 2.494546 18 C 3.507319 1.505367 2.192306 2.913316 3.994446 19 H 4.166473 2.153493 2.463694 3.840503 4.925027 20 H 4.211560 2.125319 2.573183 3.499816 4.516712 21 C 2.195169 2.539180 3.506124 2.505988 3.470559 22 H 2.469168 3.312067 4.170224 3.384395 4.289656 23 H 2.573134 3.268867 4.205838 2.987014 3.811663 16 17 18 19 20 16 C 0.000000 17 H 1.084982 0.000000 18 C 2.523711 3.490564 0.000000 19 H 3.402296 4.311315 1.108112 0.000000 20 H 3.011804 3.843686 1.110813 1.768051 0.000000 21 C 2.914167 3.994433 1.539915 2.192032 2.178377 22 H 3.848895 4.931839 2.192800 2.323263 2.900227 23 H 3.487414 4.504035 2.179250 2.906451 2.282143 21 22 23 21 C 0.000000 22 H 1.109168 0.000000 23 H 1.109966 1.768914 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 -0.630348 0.678606 -1.014023 2 8 0 -1.684860 1.156315 -0.200622 3 6 0 -2.348162 0.003635 0.380087 4 6 0 -0.644713 -0.728861 -0.986136 5 1 0 -0.422481 1.377678 -1.801216 6 1 0 -2.153541 -0.005780 1.460626 7 1 0 -3.404478 0.022985 0.082397 8 1 0 -0.322799 -1.475655 -1.683862 9 8 0 -1.735990 -1.172396 -0.217644 10 6 0 1.128411 1.336783 -0.017452 11 1 0 1.008640 2.407212 -0.188910 12 6 0 1.082576 -1.361281 0.226306 13 1 0 0.895971 -2.433617 0.232175 14 6 0 2.032601 0.613647 -0.756942 15 1 0 2.638432 1.088310 -1.523776 16 6 0 2.018495 -0.788085 -0.644353 17 1 0 2.600095 -1.398206 -1.327493 18 6 0 0.684225 -0.653079 1.493546 19 1 0 -0.318693 -0.993314 1.819597 20 1 0 1.384388 -0.973734 2.294082 21 6 0 0.722385 0.880773 1.362480 22 1 0 -0.259612 1.321470 1.630289 23 1 0 1.448060 1.298476 2.091141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8957754 1.0927080 1.0197246 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0770657020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Exo\MOsExoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.010409 -0.000803 -0.000660 Ang= 1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.449467157358E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9999 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 -0.004054394 -0.012488596 -0.002729024 2 8 -0.000645440 0.000217197 -0.000058229 3 6 -0.000423475 -0.000209998 -0.000636559 4 6 -0.002364700 0.011097597 -0.001530249 5 1 0.002408476 -0.000287563 0.000180539 6 1 -0.000110267 -0.000113339 0.000133386 7 1 0.000015015 0.000102996 -0.000178656 8 1 -0.000518277 0.000377668 -0.000172224 9 8 0.001751777 0.000682008 0.002040364 10 6 -0.006473873 0.009567982 0.011667133 11 1 -0.000966263 0.000807818 0.000001268 12 6 0.012470673 0.005952422 -0.007649710 13 1 0.000400860 0.000688991 -0.001567400 14 6 0.009553199 -0.003559039 -0.009026078 15 1 0.000014039 -0.000190076 -0.000763381 16 6 -0.010654005 -0.012122647 0.010010064 17 1 -0.000517090 -0.000192374 0.000432852 18 6 0.000356474 -0.000129178 -0.000546681 19 1 -0.000049877 0.000001017 -0.000042448 20 1 -0.000032100 -0.000035677 0.000132696 21 6 -0.000299181 -0.000212602 0.000364852 22 1 0.000023261 -0.000071536 0.000244157 23 1 0.000115170 0.000116928 -0.000306675 ------------------------------------------------------------------- Cartesian Forces: Max 0.012488596 RMS 0.004501209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015082515 RMS 0.001969231 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04010 -0.00003 0.00336 0.00349 0.00672 Eigenvalues --- 0.01073 0.01369 0.01698 0.01742 0.02119 Eigenvalues --- 0.02334 0.02469 0.02841 0.02999 0.03139 Eigenvalues --- 0.03339 0.03653 0.03955 0.04147 0.04263 Eigenvalues --- 0.04727 0.05658 0.05722 0.06115 0.06479 Eigenvalues --- 0.06705 0.06824 0.07011 0.07105 0.07717 Eigenvalues --- 0.08583 0.08720 0.09023 0.09119 0.10012 Eigenvalues --- 0.10069 0.10393 0.12370 0.14780 0.19371 Eigenvalues --- 0.23587 0.24124 0.24306 0.25133 0.25253 Eigenvalues --- 0.25280 0.25853 0.26171 0.26294 0.26698 Eigenvalues --- 0.26888 0.27489 0.28911 0.31595 0.31823 Eigenvalues --- 0.31984 0.32983 0.33462 0.34636 0.38372 Eigenvalues --- 0.43150 0.46446 0.62314 Eigenvectors required to have negative eigenvalues: R4 R11 D4 D29 D10 1 0.56619 0.44441 0.20508 -0.15976 0.15804 D44 D8 D45 D69 D60 1 -0.15363 -0.14525 -0.13238 -0.12969 0.12603 RFO step: Lambda0=5.715697871D-04 Lambda=-2.47661540D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03133045 RMS(Int)= 0.00069286 Iteration 2 RMS(Cart)= 0.00077985 RMS(Int)= 0.00023836 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00023835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67369 0.00088 0.00000 0.00958 0.00959 2.68328 R2 2.66039 -0.00844 0.00000 -0.01234 -0.01268 2.64770 R3 2.02790 0.00009 0.00000 0.00783 0.00783 2.03573 R4 4.01743 0.00284 0.00000 -0.10234 -0.10253 3.91490 R5 2.74229 -0.00117 0.00000 -0.00332 -0.00307 2.73922 R6 2.07485 0.00012 0.00000 0.00015 0.00015 2.07500 R7 2.07423 0.00003 0.00000 0.00049 0.00049 2.07472 R8 2.74829 -0.00135 0.00000 0.00101 0.00115 2.74944 R9 2.02488 -0.00027 0.00000 -0.00052 -0.00052 2.02436 R10 2.65786 0.00015 0.00000 -0.00286 -0.00302 2.65484 R11 4.16319 0.00316 0.00000 0.04119 0.04132 4.20451 R12 2.06107 0.00092 0.00000 0.00186 0.00186 2.06293 R13 2.59611 0.01246 0.00000 0.05535 0.05513 2.65124 R14 2.85156 -0.00075 0.00000 0.00169 0.00184 2.85340 R15 2.05690 -0.00062 0.00000 -0.00032 -0.00032 2.05659 R16 2.64733 -0.01508 0.00000 -0.03261 -0.03241 2.61493 R17 2.84473 0.00117 0.00000 -0.00047 -0.00053 2.84420 R18 2.05309 0.00043 0.00000 -0.00455 -0.00455 2.04854 R19 2.65755 0.00301 0.00000 -0.00061 -0.00063 2.65693 R20 2.05032 -0.00048 0.00000 0.00259 0.00259 2.05291 R21 2.09403 0.00003 0.00000 0.00126 0.00126 2.09528 R22 2.09913 0.00008 0.00000 -0.00057 -0.00057 2.09856 R23 2.91002 0.00074 0.00000 0.00175 0.00187 2.91189 R24 2.09602 0.00002 0.00000 -0.00174 -0.00174 2.09429 R25 2.09753 -0.00009 0.00000 -0.00011 -0.00011 2.09742 A1 1.89501 0.00113 0.00000 -0.00015 -0.00065 1.89435 A2 1.92425 -0.00013 0.00000 0.00205 0.00178 1.92603 A3 1.81580 -0.00161 0.00000 -0.00290 -0.00261 1.81319 A4 2.30203 -0.00079 0.00000 -0.02569 -0.02590 2.27613 A5 1.88459 0.00099 0.00000 0.01999 0.01957 1.90416 A6 1.55273 -0.00017 0.00000 0.01913 0.01990 1.57263 A7 1.87815 -0.00023 0.00000 -0.00154 -0.00199 1.87616 A8 1.89611 0.00041 0.00000 0.00426 0.00432 1.90043 A9 1.89372 0.00040 0.00000 -0.00239 -0.00235 1.89137 A10 1.86027 -0.00178 0.00000 0.00050 0.00029 1.86056 A11 2.02377 0.00000 0.00000 0.00012 0.00012 2.02389 A12 1.89962 0.00040 0.00000 -0.00526 -0.00527 1.89435 A13 1.88375 0.00038 0.00000 0.00280 0.00291 1.88666 A14 2.31967 0.00020 0.00000 -0.00451 -0.00415 2.31552 A15 1.91135 0.00014 0.00000 0.00572 0.00509 1.91644 A16 1.86491 0.00096 0.00000 -0.00814 -0.00868 1.85623 A17 1.94884 -0.00013 0.00000 0.00594 0.00614 1.95498 A18 1.49346 -0.00112 0.00000 0.00219 0.00222 1.49568 A19 1.78964 -0.00037 0.00000 -0.00960 -0.00899 1.78065 A20 1.87146 0.00079 0.00000 0.00223 0.00135 1.87281 A21 1.71056 0.00055 0.00000 0.00281 0.00274 1.71330 A22 1.70036 -0.00210 0.00000 -0.00483 -0.00450 1.69586 A23 1.68356 0.00082 0.00000 0.04355 0.04341 1.72697 A24 2.09932 0.00130 0.00000 -0.00196 -0.00211 2.09722 A25 1.99413 0.00046 0.00000 0.00811 0.00753 2.00166 A26 2.10630 -0.00140 0.00000 -0.02353 -0.02375 2.08255 A27 1.72274 0.00017 0.00000 -0.01364 -0.01351 1.70924 A28 1.63515 0.00104 0.00000 -0.00202 -0.00184 1.63331 A29 1.69186 -0.00125 0.00000 -0.01316 -0.01332 1.67853 A30 2.11880 -0.00232 0.00000 -0.00849 -0.00877 2.11003 A31 1.99717 0.00040 0.00000 0.01287 0.01286 2.01003 A32 2.10306 0.00192 0.00000 0.00636 0.00616 2.10922 A33 2.11410 0.00209 0.00000 -0.00050 -0.00039 2.11371 A34 2.06572 -0.00339 0.00000 -0.01223 -0.01250 2.05322 A35 2.09159 0.00118 0.00000 0.01122 0.01132 2.10291 A36 2.05362 0.00289 0.00000 0.01023 0.01040 2.06402 A37 2.11689 -0.00195 0.00000 -0.00367 -0.00375 2.11314 A38 2.09985 -0.00097 0.00000 -0.00619 -0.00628 2.09357 A39 1.92064 -0.00004 0.00000 -0.00256 -0.00241 1.91823 A40 1.87977 -0.00082 0.00000 0.00402 0.00408 1.88384 A41 1.97185 0.00144 0.00000 0.00017 -0.00018 1.97168 A42 1.84398 0.00021 0.00000 0.00007 0.00002 1.84400 A43 1.93190 -0.00111 0.00000 -0.00279 -0.00279 1.92910 A44 1.91054 0.00025 0.00000 0.00132 0.00151 1.91206 A45 1.96656 -0.00157 0.00000 0.00073 0.00059 1.96715 A46 1.91660 0.00032 0.00000 0.00401 0.00402 1.92062 A47 1.88672 0.00060 0.00000 -0.00439 -0.00431 1.88240 A48 1.93186 0.00041 0.00000 -0.00189 -0.00192 1.92993 A49 1.91258 0.00058 0.00000 0.00013 0.00024 1.91282 A50 1.84502 -0.00024 0.00000 0.00138 0.00136 1.84638 D1 0.02958 0.00042 0.00000 0.03716 0.03707 0.06665 D2 2.66560 0.00043 0.00000 -0.00465 -0.00511 2.66049 D3 -1.97432 -0.00041 0.00000 0.01586 0.01630 -1.95802 D4 2.66428 -0.00015 0.00000 -0.04733 -0.04727 2.61701 D5 0.05031 -0.00062 0.00000 -0.06686 -0.06690 -0.01659 D6 -1.87593 -0.00072 0.00000 -0.05439 -0.05458 -1.93050 D7 0.17928 -0.00068 0.00000 -0.00745 -0.00773 0.17155 D8 -2.43470 -0.00115 0.00000 -0.02698 -0.02736 -2.46205 D9 1.92226 -0.00125 0.00000 -0.01451 -0.01504 1.90722 D10 -1.66037 -0.00099 0.00000 -0.04086 -0.04084 -1.70121 D11 2.00884 -0.00145 0.00000 -0.06039 -0.06046 1.94838 D12 0.08261 -0.00155 0.00000 -0.04792 -0.04814 0.03446 D13 -1.19046 0.00059 0.00000 0.04100 0.04072 -1.14974 D14 2.96113 -0.00037 0.00000 0.04356 0.04337 3.00450 D15 0.82863 0.00134 0.00000 0.05905 0.05889 0.88751 D16 3.08146 -0.00035 0.00000 0.03397 0.03424 3.11569 D17 0.94986 -0.00132 0.00000 0.03652 0.03689 0.98675 D18 -1.18264 0.00040 0.00000 0.05202 0.05240 -1.13024 D19 0.74040 0.00029 0.00000 0.04788 0.04757 0.78797 D20 -1.39119 -0.00067 0.00000 0.05043 0.05022 -1.34098 D21 2.75949 0.00104 0.00000 0.06593 0.06573 2.82522 D22 1.94970 -0.00027 0.00000 0.00130 0.00133 1.95103 D23 -2.11929 0.00028 0.00000 0.00270 0.00279 -2.11650 D24 -0.09466 0.00000 0.00000 0.00504 0.00516 -0.08950 D25 0.12443 -0.00036 0.00000 -0.04493 -0.04493 0.07950 D26 -1.91760 -0.00010 0.00000 -0.04752 -0.04746 -1.96507 D27 2.15573 -0.00062 0.00000 -0.04608 -0.04608 2.10965 D28 -0.10919 0.00047 0.00000 0.06895 0.06916 -0.04003 D29 -2.84276 0.00002 0.00000 0.05730 0.05718 -2.78557 D30 1.86646 0.00143 0.00000 0.05738 0.05701 1.92347 D31 3.06036 0.00035 0.00000 0.04530 0.04499 3.10535 D32 -1.08394 -0.00178 0.00000 0.03376 0.03336 -1.05059 D33 1.03385 0.00018 0.00000 0.03790 0.03737 1.07122 D34 -0.89051 0.00035 0.00000 0.03979 0.03981 -0.85070 D35 1.24837 -0.00177 0.00000 0.02825 0.02818 1.27655 D36 -2.91702 0.00019 0.00000 0.03239 0.03219 -2.88483 D37 1.05072 -0.00001 0.00000 0.04630 0.04651 1.09723 D38 -3.09358 -0.00214 0.00000 0.03476 0.03488 -3.05870 D39 -0.97579 -0.00018 0.00000 0.03890 0.03890 -0.93690 D40 1.80734 0.00000 0.00000 -0.02249 -0.02229 1.78505 D41 -1.16967 0.00074 0.00000 -0.01308 -0.01285 -1.18252 D42 -0.00455 0.00031 0.00000 -0.02223 -0.02213 -0.02668 D43 -2.98157 0.00105 0.00000 -0.01282 -0.01268 -2.99425 D44 -2.69424 -0.00072 0.00000 0.02022 0.02000 -2.67424 D45 0.61193 0.00002 0.00000 0.02963 0.02945 0.64138 D46 1.19985 -0.00130 0.00000 -0.02455 -0.02510 1.17475 D47 -0.96230 -0.00095 0.00000 -0.02560 -0.02603 -0.98832 D48 -2.96719 -0.00116 0.00000 -0.02694 -0.02738 -2.99457 D49 2.97690 -0.00019 0.00000 0.00138 0.00135 2.97825 D50 0.81476 0.00016 0.00000 0.00032 0.00042 0.81518 D51 -1.19013 -0.00005 0.00000 -0.00102 -0.00094 -1.19107 D52 -0.59110 0.00103 0.00000 -0.04053 -0.04037 -0.63148 D53 -2.75325 0.00138 0.00000 -0.04159 -0.04130 -2.79455 D54 1.52505 0.00117 0.00000 -0.04292 -0.04266 1.48239 D55 1.16096 -0.00068 0.00000 -0.01702 -0.01720 1.14375 D56 -1.80969 -0.00041 0.00000 -0.01893 -0.01913 -1.82882 D57 2.95053 -0.00028 0.00000 -0.03623 -0.03605 2.91447 D58 -0.02012 0.00000 0.00000 -0.03815 -0.03798 -0.05810 D59 -0.58920 -0.00018 0.00000 -0.00144 -0.00146 -0.59066 D60 2.72334 0.00009 0.00000 -0.00336 -0.00338 2.71996 D61 1.00373 0.00005 0.00000 -0.00672 -0.00674 0.99699 D62 3.00569 -0.00018 0.00000 -0.00576 -0.00573 2.99995 D63 -1.16533 0.00048 0.00000 -0.00124 -0.00113 -1.16646 D64 -0.79168 0.00038 0.00000 0.01213 0.01226 -0.77943 D65 1.21027 0.00015 0.00000 0.01309 0.01326 1.22353 D66 -2.96074 0.00081 0.00000 0.01762 0.01786 -2.94288 D67 2.72190 0.00091 0.00000 -0.01583 -0.01587 2.70603 D68 -1.55934 0.00069 0.00000 -0.01487 -0.01486 -1.57420 D69 0.55284 0.00135 0.00000 -0.01035 -0.01027 0.54257 D70 -0.00648 -0.00007 0.00000 -0.01100 -0.01108 -0.01756 D71 2.96591 -0.00045 0.00000 -0.00887 -0.00894 2.95697 D72 -2.98568 0.00056 0.00000 -0.00062 -0.00058 -2.98626 D73 -0.01329 0.00018 0.00000 0.00152 0.00156 -0.01173 D74 0.01743 0.00057 0.00000 0.03686 0.03694 0.05437 D75 2.17111 0.00015 0.00000 0.04120 0.04118 2.21229 D76 -2.08393 0.00044 0.00000 0.04186 0.04185 -2.04208 D77 -2.14546 0.00041 0.00000 0.04223 0.04236 -2.10310 D78 0.00823 -0.00001 0.00000 0.04658 0.04659 0.05482 D79 2.03637 0.00028 0.00000 0.04723 0.04727 2.08364 D80 2.11204 0.00065 0.00000 0.04297 0.04305 2.15509 D81 -2.01746 0.00023 0.00000 0.04732 0.04729 -1.97017 D82 0.01068 0.00052 0.00000 0.04798 0.04796 0.05864 Item Value Threshold Converged? Maximum Force 0.015083 0.000450 NO RMS Force 0.001969 0.000300 NO Maximum Displacement 0.148125 0.001800 NO RMS Displacement 0.031128 0.001200 NO Predicted change in Energy=-1.086938D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549510 1.604128 -0.011416 2 8 0 -2.624270 2.024013 0.816108 3 6 0 -3.263530 0.832421 1.338222 4 6 0 -1.563298 0.204960 -0.083760 5 1 0 -1.352494 2.340865 -0.772266 6 1 0 -3.080345 0.775501 2.419381 7 1 0 -4.316960 0.841252 1.029069 8 1 0 -1.259741 -0.485775 -0.844223 9 8 0 -2.614323 -0.301779 0.698707 10 6 0 0.140242 2.212939 1.021020 11 1 0 -0.012877 3.291256 0.946853 12 6 0 0.227389 -0.497848 1.034191 13 1 0 0.061720 -1.567979 0.925702 14 6 0 1.084739 1.577044 0.201324 15 1 0 1.656826 2.135168 -0.531039 16 6 0 1.113166 0.171363 0.208150 17 1 0 1.703111 -0.362815 -0.531299 18 6 0 -0.174892 0.080497 2.364221 19 1 0 -1.166140 -0.315734 2.663912 20 1 0 0.539824 -0.290724 3.128817 21 6 0 -0.184051 1.621356 2.371880 22 1 0 -1.161138 2.003296 2.729147 23 1 0 0.569322 1.994497 3.096509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419932 0.000000 3 C 2.314070 1.449535 0.000000 4 C 1.401105 2.290061 2.303590 0.000000 5 H 1.077261 2.059306 3.222053 2.254012 0.000000 6 H 2.989791 2.082612 1.098044 2.982057 3.952524 7 H 3.053420 2.075928 1.097893 3.037419 3.779115 8 H 2.268309 3.304190 3.242819 1.071245 2.829076 9 O 2.295775 2.328775 1.454943 1.404881 3.277124 10 C 2.071674 2.778526 3.686748 2.855620 2.336771 11 H 2.475060 2.905576 4.094605 3.604330 2.377643 12 C 2.944310 3.813044 3.748141 2.224930 3.717205 13 H 3.679200 4.486531 4.121818 2.608258 4.490229 14 C 2.642964 3.786092 4.555705 2.995996 2.733388 15 H 3.291291 4.489425 5.422286 3.780867 3.025972 16 C 3.031644 4.215490 4.568318 2.692545 3.427453 17 H 3.836494 5.122370 5.439781 3.345458 4.087135 18 C 3.139215 3.489035 3.340321 2.817050 4.041480 19 H 3.315150 3.318877 2.734001 2.824634 4.347363 20 H 4.221000 4.551717 4.351228 3.871624 5.071940 21 C 2.746793 2.921853 3.342761 3.152564 3.430540 22 H 2.796579 2.408507 2.779509 3.362765 3.522849 23 H 3.781671 3.924300 4.374100 4.226656 4.333679 6 7 8 9 10 6 H 0.000000 7 H 1.861856 0.000000 8 H 3.944176 3.823194 0.000000 9 O 2.082889 2.077170 2.061402 0.000000 10 C 3.793918 4.663500 3.566810 3.743704 0.000000 11 H 4.231634 4.953223 4.362176 4.442860 1.091657 12 C 3.805426 4.737544 2.395859 2.868156 2.712219 13 H 4.194705 4.998792 2.459687 2.969174 3.782934 14 C 4.786457 5.514065 3.293172 4.178568 1.402975 15 H 5.744080 6.308270 3.933673 5.068895 2.171396 16 C 4.779128 5.532534 2.677687 3.789286 2.403201 17 H 5.734433 6.334492 2.981867 4.489641 3.389213 18 C 2.987930 4.417930 3.433900 2.978404 2.539843 19 H 2.216928 3.733497 3.513500 2.441200 3.286322 20 H 3.840021 5.410976 4.365950 3.981733 3.297090 21 C 3.017655 4.415047 3.992546 3.521956 1.509953 22 H 2.299302 3.768265 4.355934 3.398206 2.157600 23 H 3.906984 5.429552 5.002658 4.599776 2.130606 11 12 13 14 15 11 H 0.000000 12 C 3.797718 0.000000 13 H 4.859854 1.088300 0.000000 14 C 2.167740 2.394555 3.385626 0.000000 15 H 2.511694 3.380238 4.287161 1.084039 0.000000 16 C 3.398145 1.383759 2.155395 1.405986 2.167601 17 H 4.299045 2.155632 2.503884 2.163833 2.498412 18 C 3.513425 1.505088 2.200635 2.916238 3.994920 19 H 4.157967 2.151994 2.469237 3.835806 4.917699 20 H 4.230488 2.127903 2.591077 3.515069 4.530694 21 C 2.201947 2.539629 3.510511 2.514578 3.475596 22 H 2.480709 3.325147 4.183515 3.408158 4.311278 23 H 2.577123 3.252977 4.202535 2.970188 3.789664 16 17 18 19 20 16 C 0.000000 17 H 1.086354 0.000000 18 C 2.513164 3.479577 0.000000 19 H 3.385745 4.294670 1.108777 0.000000 20 H 3.012066 3.841209 1.110510 1.768354 0.000000 21 C 2.909808 3.990835 1.540905 2.191369 2.180138 22 H 3.857962 4.942966 2.191577 2.319953 2.883667 23 H 3.458642 4.472515 2.180252 2.921667 2.285640 21 22 23 21 C 0.000000 22 H 1.108249 0.000000 23 H 1.109908 1.769046 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 -0.632149 0.729904 -0.961455 2 8 0 -1.718769 1.146561 -0.147906 3 6 0 -2.356018 -0.046766 0.372704 4 6 0 -0.636008 -0.669646 -1.027337 5 1 0 -0.431485 1.464373 -1.723544 6 1 0 -2.184512 -0.097451 1.456087 7 1 0 -3.405977 -0.046297 0.051838 8 1 0 -0.319507 -1.361900 -1.781111 9 8 0 -1.692351 -1.179637 -0.254200 10 6 0 1.041999 1.354604 0.086787 11 1 0 0.882688 2.431535 0.005831 12 6 0 1.146669 -1.355461 0.113731 13 1 0 0.989200 -2.427151 0.008466 14 6 0 1.999689 0.721125 -0.719361 15 1 0 2.576241 1.279584 -1.447957 16 6 0 2.037204 -0.684292 -0.705580 17 1 0 2.638813 -1.218015 -1.435902 18 6 0 0.725845 -0.773592 1.436466 19 1 0 -0.266072 -1.174932 1.727004 20 1 0 1.434412 -1.136547 2.210694 21 6 0 0.706554 0.767192 1.436743 22 1 0 -0.276919 1.144360 1.781334 23 1 0 1.449366 1.148644 2.167920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8948930 1.0941997 1.0219261 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1303960135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Exo\MOsExoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999224 -0.037567 -0.001757 -0.011747 Ang= -4.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517228508284E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9999 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 -0.000359112 0.001670002 -0.000216988 2 8 0.000782030 0.000326004 -0.000041611 3 6 0.000109887 -0.000083872 0.000081127 4 6 0.001552577 -0.001274995 0.000954294 5 1 0.000004651 -0.000202363 0.000288864 6 1 -0.000162832 0.000016712 -0.000052386 7 1 0.000024194 0.000051029 -0.000078319 8 1 -0.000184643 -0.000220260 0.000197778 9 8 0.000054516 -0.000027503 0.000354328 10 6 0.004161953 -0.003407921 -0.004160858 11 1 -0.000085985 -0.000683382 -0.000044860 12 6 -0.003609093 -0.001459724 0.000937721 13 1 0.000212787 -0.000204039 0.000507635 14 6 -0.004410051 0.002969271 0.004326040 15 1 -0.000175605 -0.000021503 0.000203165 16 6 0.002229844 0.002785120 -0.002254791 17 1 0.000125751 0.000049886 -0.000132002 18 6 -0.000248669 -0.000344005 -0.000010133 19 1 -0.000018327 -0.000045229 -0.000158116 20 1 -0.000024310 0.000062314 0.000002987 21 6 0.000003204 0.000045620 -0.000565470 22 1 -0.000039031 0.000026388 -0.000165943 23 1 0.000056263 -0.000027550 0.000027537 ------------------------------------------------------------------- Cartesian Forces: Max 0.004410051 RMS 0.001412399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006181172 RMS 0.000658037 Search for a saddle point. Step number 15 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 10 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04322 0.00087 0.00183 0.00336 0.00674 Eigenvalues --- 0.01077 0.01385 0.01740 0.01777 0.02122 Eigenvalues --- 0.02336 0.02469 0.02848 0.02999 0.03139 Eigenvalues --- 0.03347 0.03657 0.03959 0.04175 0.04265 Eigenvalues --- 0.04733 0.05661 0.05729 0.06146 0.06480 Eigenvalues --- 0.06721 0.06822 0.07013 0.07135 0.07722 Eigenvalues --- 0.08595 0.08776 0.09023 0.09170 0.10023 Eigenvalues --- 0.10087 0.10395 0.12400 0.14810 0.19373 Eigenvalues --- 0.23582 0.24127 0.24319 0.25133 0.25253 Eigenvalues --- 0.25281 0.25848 0.26172 0.26294 0.26743 Eigenvalues --- 0.26895 0.27512 0.28903 0.31591 0.31825 Eigenvalues --- 0.31968 0.32998 0.33478 0.34667 0.39816 Eigenvalues --- 0.43200 0.46452 0.62328 Eigenvectors required to have negative eigenvalues: R4 R11 D4 D29 D10 1 0.58117 0.42751 0.20148 -0.16205 0.15791 D44 D45 D8 R2 D52 1 -0.15040 -0.13411 -0.13312 -0.12412 0.12175 RFO step: Lambda0=2.197651280D-05 Lambda=-6.00985973D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03334833 RMS(Int)= 0.00083741 Iteration 2 RMS(Cart)= 0.00110647 RMS(Int)= 0.00025651 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00025650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68328 -0.00059 0.00000 -0.01140 -0.01128 2.67200 R2 2.64770 0.00073 0.00000 -0.00172 -0.00172 2.64598 R3 2.03573 -0.00034 0.00000 -0.00576 -0.00576 2.02997 R4 3.91490 -0.00087 0.00000 0.09450 0.09444 4.00933 R5 2.73922 0.00029 0.00000 0.00424 0.00420 2.74342 R6 2.07500 -0.00008 0.00000 -0.00148 -0.00148 2.07352 R7 2.07472 0.00000 0.00000 0.00094 0.00094 2.07566 R8 2.74944 0.00022 0.00000 -0.00205 -0.00219 2.74725 R9 2.02436 -0.00005 0.00000 0.00174 0.00174 2.02610 R10 2.65484 0.00002 0.00000 0.00975 0.00971 2.66455 R11 4.20451 -0.00168 0.00000 -0.07712 -0.07713 4.12738 R12 2.06293 -0.00066 0.00000 -0.00330 -0.00330 2.05963 R13 2.65124 -0.00618 0.00000 -0.03172 -0.03156 2.61968 R14 2.85340 -0.00026 0.00000 -0.00209 -0.00210 2.85130 R15 2.05659 0.00012 0.00000 0.00159 0.00159 2.05818 R16 2.61493 0.00324 0.00000 0.01066 0.01085 2.62578 R17 2.84420 -0.00077 0.00000 0.00259 0.00240 2.84661 R18 2.04854 -0.00024 0.00000 0.00241 0.00241 2.05094 R19 2.65693 -0.00019 0.00000 0.00118 0.00155 2.65848 R20 2.05291 0.00013 0.00000 -0.00104 -0.00104 2.05187 R21 2.09528 -0.00001 0.00000 0.00111 0.00111 2.09640 R22 2.09856 -0.00003 0.00000 -0.00136 -0.00136 2.09720 R23 2.91189 -0.00021 0.00000 0.00012 -0.00013 2.91176 R24 2.09429 -0.00001 0.00000 -0.00054 -0.00054 2.09375 R25 2.09742 0.00005 0.00000 0.00111 0.00111 2.09853 A1 1.89435 0.00007 0.00000 0.01064 0.01020 1.90455 A2 1.92603 -0.00007 0.00000 0.01335 0.01226 1.93828 A3 1.81319 0.00007 0.00000 -0.02923 -0.02883 1.78436 A4 2.27613 0.00018 0.00000 0.01850 0.01751 2.29364 A5 1.90416 -0.00035 0.00000 -0.01660 -0.01724 1.88692 A6 1.57263 0.00003 0.00000 -0.02180 -0.02101 1.55162 A7 1.87616 -0.00007 0.00000 -0.00189 -0.00211 1.87404 A8 1.90043 -0.00002 0.00000 -0.00080 -0.00081 1.89962 A9 1.89137 -0.00013 0.00000 -0.00348 -0.00328 1.88809 A10 1.86056 0.00027 0.00000 0.00236 0.00190 1.86246 A11 2.02389 -0.00003 0.00000 -0.00115 -0.00116 2.02272 A12 1.89435 -0.00004 0.00000 0.00168 0.00170 1.89604 A13 1.88666 -0.00001 0.00000 0.00175 0.00194 1.88860 A14 2.31552 -0.00016 0.00000 -0.00123 -0.00176 2.31376 A15 1.91644 0.00005 0.00000 -0.00769 -0.00758 1.90886 A16 1.85623 0.00013 0.00000 0.01752 0.01675 1.87298 A17 1.95498 0.00009 0.00000 -0.00719 -0.00741 1.94757 A18 1.49568 0.00012 0.00000 0.00904 0.00943 1.50511 A19 1.78065 -0.00025 0.00000 0.00651 0.00694 1.78759 A20 1.87281 -0.00031 0.00000 0.00167 0.00108 1.87390 A21 1.71330 -0.00018 0.00000 -0.00948 -0.00919 1.70411 A22 1.69586 0.00071 0.00000 -0.01950 -0.01981 1.67604 A23 1.72697 -0.00056 0.00000 -0.01205 -0.01187 1.71509 A24 2.09722 -0.00046 0.00000 0.01033 0.01015 2.10736 A25 2.00166 -0.00008 0.00000 -0.00066 -0.00121 2.00045 A26 2.08255 0.00054 0.00000 0.00990 0.00969 2.09224 A27 1.70924 0.00019 0.00000 0.00689 0.00705 1.71628 A28 1.63331 -0.00028 0.00000 0.02679 0.02655 1.65987 A29 1.67853 0.00005 0.00000 -0.00912 -0.00910 1.66944 A30 2.11003 0.00081 0.00000 0.00010 -0.00006 2.10997 A31 2.01003 -0.00019 0.00000 -0.00633 -0.00650 2.00354 A32 2.10922 -0.00061 0.00000 -0.00266 -0.00270 2.10652 A33 2.11371 -0.00072 0.00000 0.00239 0.00242 2.11614 A34 2.05322 0.00122 0.00000 0.00476 0.00466 2.05787 A35 2.10291 -0.00048 0.00000 -0.00824 -0.00822 2.09469 A36 2.06402 -0.00092 0.00000 -0.00199 -0.00204 2.06198 A37 2.11314 0.00059 0.00000 0.00094 0.00098 2.11412 A38 2.09357 0.00033 0.00000 0.00097 0.00099 2.09456 A39 1.91823 -0.00010 0.00000 -0.00388 -0.00385 1.91437 A40 1.88384 0.00041 0.00000 0.00540 0.00537 1.88922 A41 1.97168 -0.00059 0.00000 -0.00391 -0.00391 1.96777 A42 1.84400 -0.00006 0.00000 0.00082 0.00082 1.84482 A43 1.92910 0.00049 0.00000 0.00169 0.00153 1.93064 A44 1.91206 -0.00012 0.00000 0.00031 0.00046 1.91251 A45 1.96715 0.00049 0.00000 0.00319 0.00337 1.97052 A46 1.92062 -0.00013 0.00000 0.00006 -0.00002 1.92060 A47 1.88240 -0.00024 0.00000 -0.00304 -0.00307 1.87934 A48 1.92993 -0.00013 0.00000 0.00050 0.00033 1.93026 A49 1.91282 -0.00013 0.00000 -0.00218 -0.00212 1.91070 A50 1.84638 0.00012 0.00000 0.00122 0.00125 1.84763 D1 0.06665 -0.00021 0.00000 -0.02661 -0.02673 0.03992 D2 2.66049 0.00009 0.00000 0.03397 0.03399 2.69448 D3 -1.95802 0.00013 0.00000 0.00213 0.00262 -1.95540 D4 2.61701 0.00016 0.00000 -0.04957 -0.04928 2.56772 D5 -0.01659 0.00018 0.00000 -0.00728 -0.00719 -0.02379 D6 -1.93050 0.00039 0.00000 -0.01993 -0.01996 -1.95047 D7 0.17155 -0.00010 0.00000 -0.12353 -0.12375 0.04780 D8 -2.46205 -0.00008 0.00000 -0.08125 -0.08165 -2.54371 D9 1.90722 0.00013 0.00000 -0.09390 -0.09442 1.81280 D10 -1.70121 0.00010 0.00000 -0.08682 -0.08649 -1.78770 D11 1.94838 0.00012 0.00000 -0.04454 -0.04440 1.90397 D12 0.03446 0.00032 0.00000 -0.05718 -0.05717 -0.02271 D13 -1.14974 0.00009 0.00000 0.04626 0.04628 -1.10346 D14 3.00450 0.00044 0.00000 0.04262 0.04252 3.04702 D15 0.88751 -0.00017 0.00000 0.04032 0.04009 0.92760 D16 3.11569 0.00013 0.00000 0.05606 0.05579 -3.11170 D17 0.98675 0.00048 0.00000 0.05242 0.05204 1.03879 D18 -1.13024 -0.00013 0.00000 0.05013 0.04960 -1.08063 D19 0.78797 0.00004 0.00000 0.05145 0.05142 0.83939 D20 -1.34098 0.00039 0.00000 0.04781 0.04767 -1.29331 D21 2.82522 -0.00022 0.00000 0.04552 0.04523 2.87046 D22 1.95103 0.00022 0.00000 0.05175 0.05173 2.00276 D23 -2.11650 0.00008 0.00000 0.04741 0.04752 -2.06898 D24 -0.08950 0.00014 0.00000 0.04893 0.04913 -0.04037 D25 0.07950 -0.00004 0.00000 -0.05302 -0.05325 0.02625 D26 -1.96507 -0.00014 0.00000 -0.05418 -0.05418 -2.01925 D27 2.10965 -0.00007 0.00000 -0.05500 -0.05513 2.05452 D28 -0.04003 -0.00008 0.00000 0.03781 0.03788 -0.00214 D29 -2.78557 0.00001 0.00000 0.06882 0.06872 -2.71685 D30 1.92347 -0.00004 0.00000 0.05778 0.05720 1.98067 D31 3.10535 0.00012 0.00000 0.04985 0.04998 -3.12786 D32 -1.05059 0.00093 0.00000 0.05649 0.05692 -0.99367 D33 1.07122 0.00027 0.00000 0.05695 0.05725 1.12847 D34 -0.85070 0.00002 0.00000 0.05460 0.05459 -0.79611 D35 1.27655 0.00082 0.00000 0.06124 0.06153 1.33808 D36 -2.88483 0.00017 0.00000 0.06170 0.06186 -2.82297 D37 1.09723 0.00013 0.00000 0.04907 0.04901 1.14624 D38 -3.05870 0.00093 0.00000 0.05572 0.05595 -3.00275 D39 -0.93690 0.00028 0.00000 0.05618 0.05628 -0.88061 D40 1.78505 0.00009 0.00000 0.00167 0.00171 1.78676 D41 -1.18252 0.00005 0.00000 0.00957 0.00974 -1.17278 D42 -0.02668 -0.00002 0.00000 0.02239 0.02253 -0.00415 D43 -2.99425 -0.00006 0.00000 0.03030 0.03056 -2.96369 D44 -2.67424 0.00001 0.00000 -0.02177 -0.02193 -2.69617 D45 0.64138 -0.00003 0.00000 -0.01387 -0.01390 0.62747 D46 1.17475 0.00040 0.00000 -0.01274 -0.01320 1.16154 D47 -0.98832 0.00032 0.00000 -0.01573 -0.01606 -1.00438 D48 -2.99457 0.00038 0.00000 -0.01554 -0.01584 -3.01040 D49 2.97825 -0.00011 0.00000 -0.02980 -0.02991 2.94834 D50 0.81518 -0.00019 0.00000 -0.03280 -0.03276 0.78242 D51 -1.19107 -0.00013 0.00000 -0.03260 -0.03254 -1.22361 D52 -0.63148 -0.00026 0.00000 0.01485 0.01484 -0.61664 D53 -2.79455 -0.00034 0.00000 0.01185 0.01199 -2.78256 D54 1.48239 -0.00028 0.00000 0.01205 0.01221 1.49460 D55 1.14375 -0.00007 0.00000 0.00583 0.00564 1.14940 D56 -1.82882 -0.00010 0.00000 0.00624 0.00610 -1.82271 D57 2.91447 0.00014 0.00000 0.03068 0.03066 2.94513 D58 -0.05810 0.00010 0.00000 0.03109 0.03112 -0.02698 D59 -0.59066 0.00014 0.00000 0.00049 0.00046 -0.59020 D60 2.71996 0.00011 0.00000 0.00090 0.00092 2.72088 D61 0.99699 0.00003 0.00000 -0.02874 -0.02851 0.96849 D62 2.99995 0.00013 0.00000 -0.02684 -0.02662 2.97334 D63 -1.16646 -0.00011 0.00000 -0.02519 -0.02481 -1.19128 D64 -0.77943 -0.00017 0.00000 -0.03059 -0.03056 -0.80999 D65 1.22353 -0.00007 0.00000 -0.02869 -0.02867 1.19486 D66 -2.94288 -0.00032 0.00000 -0.02704 -0.02687 -2.96975 D67 2.70603 -0.00039 0.00000 -0.00326 -0.00332 2.70271 D68 -1.57420 -0.00028 0.00000 -0.00136 -0.00143 -1.57563 D69 0.54257 -0.00053 0.00000 0.00029 0.00037 0.54294 D70 -0.01756 -0.00002 0.00000 0.00651 0.00647 -0.01109 D71 2.95697 0.00003 0.00000 0.00611 0.00602 2.96299 D72 -2.98626 -0.00004 0.00000 0.01327 0.01331 -2.97295 D73 -0.01173 0.00002 0.00000 0.01286 0.01286 0.00113 D74 0.05437 -0.00025 0.00000 -0.01218 -0.01213 0.04224 D75 2.21229 -0.00016 0.00000 -0.00940 -0.00944 2.20285 D76 -2.04208 -0.00017 0.00000 -0.00892 -0.00899 -2.05107 D77 -2.10310 -0.00007 0.00000 -0.00552 -0.00540 -2.10850 D78 0.05482 0.00002 0.00000 -0.00274 -0.00272 0.05210 D79 2.08364 0.00002 0.00000 -0.00226 -0.00226 2.08138 D80 2.15509 -0.00021 0.00000 -0.00768 -0.00756 2.14753 D81 -1.97017 -0.00012 0.00000 -0.00489 -0.00488 -1.97505 D82 0.05864 -0.00013 0.00000 -0.00441 -0.00442 0.05422 Item Value Threshold Converged? Maximum Force 0.006181 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.165615 0.001800 NO RMS Displacement 0.033222 0.001200 NO Predicted change in Energy=-3.366412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556637 1.573659 -0.035789 2 8 0 -2.614204 2.032891 0.782716 3 6 0 -3.268407 0.863892 1.342233 4 6 0 -1.561061 0.173529 -0.048341 5 1 0 -1.321257 2.290415 -0.800506 6 1 0 -3.123196 0.863140 2.429842 7 1 0 -4.311291 0.856955 0.997543 8 1 0 -1.298986 -0.545897 -0.798861 9 8 0 -2.597445 -0.298325 0.783177 10 6 0 0.155752 2.218238 1.038284 11 1 0 -0.025892 3.290758 0.970399 12 6 0 0.230025 -0.491656 1.009911 13 1 0 0.088039 -1.565980 0.900819 14 6 0 1.084962 1.603276 0.213576 15 1 0 1.649556 2.170464 -0.519522 16 6 0 1.118848 0.197022 0.193557 17 1 0 1.710744 -0.321330 -0.554734 18 6 0 -0.173584 0.066057 2.349752 19 1 0 -1.166518 -0.335960 2.638126 20 1 0 0.537306 -0.313794 3.112630 21 6 0 -0.183763 1.606648 2.375183 22 1 0 -1.164037 1.984171 2.727489 23 1 0 0.563819 1.969725 3.111727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413964 0.000000 3 C 2.309301 1.451757 0.000000 4 C 1.400193 2.292814 2.307667 0.000000 5 H 1.074213 2.060248 3.227644 2.259306 0.000000 6 H 3.006373 2.083366 1.097260 3.009522 3.964750 7 H 3.028127 2.075832 1.098392 3.020713 3.772013 8 H 2.267418 3.298687 3.232709 1.072165 2.836400 9 O 2.293101 2.331277 1.453782 1.410022 3.292154 10 C 2.121648 2.787889 3.694794 2.882540 2.359642 11 H 2.510782 2.883889 4.067166 3.621007 2.411381 12 C 2.924239 3.809803 3.766560 2.184115 3.663878 13 H 3.665996 4.501993 4.167116 2.578047 4.444367 14 C 2.653508 3.767270 4.557672 3.018975 2.700076 15 H 3.296946 4.460315 5.418452 3.810226 2.986482 16 C 3.017607 4.201572 4.583905 2.690907 3.365200 17 H 3.812620 5.102579 5.458496 3.347541 4.009320 18 C 3.142691 3.504378 3.351054 2.772632 4.023561 19 H 3.308876 3.339131 2.745345 2.762670 4.329662 20 H 4.226065 4.568090 4.359439 3.825228 5.054581 21 C 2.774646 2.936781 3.336720 3.134366 3.441864 22 H 2.821057 2.426417 2.757233 3.337856 3.544749 23 H 3.815765 3.940573 4.363477 4.210399 4.354529 6 7 8 9 10 6 H 0.000000 7 H 1.860938 0.000000 8 H 3.967071 3.777438 0.000000 9 O 2.082528 2.077953 2.061585 0.000000 10 C 3.811065 4.670034 3.623784 3.738752 0.000000 11 H 4.197213 4.928365 4.412593 4.419215 1.089909 12 C 3.885327 4.737346 2.369065 2.843127 2.711060 13 H 4.307037 5.023352 2.419363 2.971971 3.787319 14 C 4.813339 5.503739 3.365588 4.183378 1.386274 15 H 5.760816 6.289554 4.018775 5.082221 2.158818 16 C 4.841448 5.528862 2.717121 3.795241 2.392997 17 H 5.803244 6.329520 3.027954 4.511212 3.377146 18 C 3.056463 4.424320 3.399232 2.908957 2.541711 19 H 2.304303 3.742212 3.445939 2.343033 3.291173 20 H 3.905208 5.417854 4.327309 3.905542 3.295403 21 C 3.032500 4.415475 3.993961 3.462553 1.508844 22 H 2.276753 3.764112 4.342188 3.323371 2.156396 23 H 3.909421 5.429063 5.009101 4.534290 2.127779 11 12 13 14 15 11 H 0.000000 12 C 3.791268 0.000000 13 H 4.858572 1.089143 0.000000 14 C 2.157400 2.398709 3.392689 0.000000 15 H 2.506402 3.382472 4.291470 1.085311 0.000000 16 C 3.388970 1.389503 2.161241 1.406804 2.164395 17 H 4.288254 2.160938 2.510171 2.164720 2.492794 18 C 3.510431 1.506359 2.198043 2.917230 3.998137 19 H 4.151557 2.150734 2.470849 3.835132 4.917639 20 H 4.230738 2.132483 2.581069 3.518465 4.538850 21 C 2.198765 2.537335 3.509016 2.506436 3.472501 22 H 2.467774 3.320121 4.184255 3.394531 4.300476 23 H 2.584217 3.253835 4.197105 2.967349 3.795404 16 17 18 19 20 16 C 0.000000 17 H 1.085804 0.000000 18 C 2.517282 3.483791 0.000000 19 H 3.388641 4.298047 1.109367 0.000000 20 H 3.019952 3.850529 1.109791 1.768803 0.000000 21 C 2.905741 3.986310 1.540835 2.192869 2.179878 22 H 3.850491 4.934845 2.191539 2.321853 2.885056 23 H 3.459227 4.472953 2.179065 2.921394 2.283673 21 22 23 21 C 0.000000 22 H 1.107962 0.000000 23 H 1.110495 1.770123 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 -0.633243 0.744582 -0.961077 2 8 0 -1.708886 1.163819 -0.144666 3 6 0 -2.367329 -0.030854 0.352131 4 6 0 -0.629748 -0.653767 -1.032831 5 1 0 -0.387106 1.494156 -1.690110 6 1 0 -2.243098 -0.076967 1.441360 7 1 0 -3.403324 -0.028058 -0.012797 8 1 0 -0.349320 -1.339549 -1.807815 9 8 0 -1.679358 -1.165224 -0.242331 10 6 0 1.054573 1.351096 0.172417 11 1 0 0.868394 2.424670 0.146360 12 6 0 1.144236 -1.354792 0.031078 13 1 0 1.010271 -2.424185 -0.126032 14 6 0 2.002859 0.775934 -0.659267 15 1 0 2.578355 1.376273 -1.356619 16 6 0 2.044834 -0.628038 -0.737992 17 1 0 2.653871 -1.111485 -1.495833 18 6 0 0.711835 -0.856183 1.385159 19 1 0 -0.284252 -1.274672 1.636899 20 1 0 1.409967 -1.264666 2.145020 21 6 0 0.692722 0.681887 1.475426 22 1 0 -0.296214 1.039583 1.824197 23 1 0 1.423971 1.016943 2.241071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9010706 1.0971356 1.0218346 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3282183395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Exo\MOsExoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 -0.021336 0.002591 0.000254 Ang= -2.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539022798517E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9999 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 -0.002412116 -0.003165202 -0.001419319 2 8 -0.000041244 -0.000141608 0.000210170 3 6 0.000082909 -0.000053393 0.000004311 4 6 -0.001553124 0.002764594 -0.001101004 5 1 0.000306410 0.000166356 0.000266027 6 1 0.000108613 0.000023855 0.000009804 7 1 -0.000015696 -0.000024643 0.000080928 8 1 0.000322835 0.000057710 0.000340124 9 8 -0.000416344 0.000123789 -0.000406876 10 6 0.000399323 0.002470103 0.003572208 11 1 -0.000185254 0.000300773 -0.000023091 12 6 0.003492520 0.000828451 -0.000299163 13 1 0.000095115 0.000210782 -0.000257786 14 6 0.001803465 0.000425493 -0.002429687 15 1 0.000161716 0.000076503 -0.000131015 16 6 -0.001660487 -0.004136092 0.001879507 17 1 -0.000168545 -0.000031715 0.000050559 18 6 0.000042057 0.000107404 -0.000395825 19 1 0.000032414 0.000047438 0.000257110 20 1 0.000154826 -0.000088126 -0.000208041 21 6 -0.000356075 -0.000003583 0.000058820 22 1 -0.000044731 -0.000032315 -0.000087764 23 1 -0.000148588 0.000073427 0.000030002 ------------------------------------------------------------------- Cartesian Forces: Max 0.004136092 RMS 0.001176602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002934205 RMS 0.000508143 Search for a saddle point. Step number 16 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 10 11 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04676 0.00110 0.00295 0.00428 0.00443 Eigenvalues --- 0.01072 0.01392 0.01734 0.01772 0.02132 Eigenvalues --- 0.02335 0.02475 0.02825 0.02999 0.03138 Eigenvalues --- 0.03348 0.03654 0.03928 0.04166 0.04278 Eigenvalues --- 0.04731 0.05657 0.05727 0.06154 0.06477 Eigenvalues --- 0.06721 0.06816 0.07014 0.07116 0.07704 Eigenvalues --- 0.08601 0.08798 0.09022 0.09219 0.10022 Eigenvalues --- 0.10084 0.10387 0.12385 0.14800 0.19340 Eigenvalues --- 0.23564 0.24124 0.24322 0.25133 0.25253 Eigenvalues --- 0.25281 0.25833 0.26171 0.26293 0.26744 Eigenvalues --- 0.26897 0.27516 0.28864 0.31564 0.31808 Eigenvalues --- 0.31921 0.32961 0.33480 0.34664 0.40151 Eigenvalues --- 0.43147 0.46462 0.62323 Eigenvectors required to have negative eigenvalues: R4 R11 D4 D8 D44 1 -0.56455 -0.45911 -0.19064 0.16629 0.15110 D9 D29 D10 D45 D59 1 0.14846 0.14038 -0.13768 0.13230 -0.13177 RFO step: Lambda0=1.917086518D-04 Lambda=-2.40682222D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01820496 RMS(Int)= 0.00020227 Iteration 2 RMS(Cart)= 0.00023751 RMS(Int)= 0.00007235 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67200 0.00019 0.00000 -0.00008 -0.00004 2.67196 R2 2.64598 -0.00166 0.00000 0.00241 0.00239 2.64837 R3 2.02997 -0.00001 0.00000 0.00032 0.00032 2.03029 R4 4.00933 0.00229 0.00000 0.01017 0.01020 4.01954 R5 2.74342 -0.00036 0.00000 0.00044 0.00044 2.74386 R6 2.07352 0.00002 0.00000 0.00066 0.00066 2.07418 R7 2.07566 -0.00001 0.00000 -0.00054 -0.00054 2.07513 R8 2.74725 -0.00038 0.00000 -0.00158 -0.00161 2.74564 R9 2.02610 -0.00020 0.00000 0.00142 0.00142 2.02752 R10 2.66455 0.00016 0.00000 0.00236 0.00234 2.66689 R11 4.12738 0.00223 0.00000 -0.04980 -0.04986 4.07752 R12 2.05963 0.00033 0.00000 0.00065 0.00065 2.06028 R13 2.61968 0.00293 0.00000 0.01039 0.01045 2.63013 R14 2.85130 -0.00012 0.00000 -0.00063 -0.00064 2.85066 R15 2.05818 -0.00019 0.00000 -0.00002 -0.00002 2.05816 R16 2.62578 -0.00285 0.00000 0.00187 0.00184 2.62761 R17 2.84661 0.00011 0.00000 0.00079 0.00080 2.84741 R18 2.05094 0.00021 0.00000 -0.00034 -0.00034 2.05061 R19 2.65848 0.00195 0.00000 -0.00098 -0.00095 2.65753 R20 2.05187 -0.00011 0.00000 -0.00074 -0.00074 2.05113 R21 2.09640 0.00002 0.00000 -0.00134 -0.00134 2.09506 R22 2.09720 -0.00001 0.00000 0.00071 0.00071 2.09791 R23 2.91176 0.00027 0.00000 0.00047 0.00048 2.91223 R24 2.09375 0.00000 0.00000 0.00063 0.00063 2.09438 R25 2.09853 -0.00006 0.00000 -0.00066 -0.00066 2.09787 A1 1.90455 0.00018 0.00000 -0.00018 -0.00024 1.90431 A2 1.93828 -0.00009 0.00000 0.00121 0.00124 1.93952 A3 1.78436 -0.00028 0.00000 0.00926 0.00939 1.79375 A4 2.29364 0.00004 0.00000 0.00179 0.00182 2.29545 A5 1.88692 0.00016 0.00000 -0.00149 -0.00166 1.88526 A6 1.55162 -0.00018 0.00000 -0.01039 -0.01036 1.54126 A7 1.87404 0.00005 0.00000 0.00061 0.00046 1.87450 A8 1.89962 0.00007 0.00000 -0.00066 -0.00062 1.89900 A9 1.88809 0.00010 0.00000 0.00016 0.00021 1.88830 A10 1.86246 -0.00039 0.00000 -0.00077 -0.00096 1.86150 A11 2.02272 0.00001 0.00000 0.00042 0.00042 2.02314 A12 1.89604 0.00006 0.00000 0.00103 0.00106 1.89710 A13 1.88860 0.00010 0.00000 -0.00028 -0.00023 1.88837 A14 2.31376 0.00021 0.00000 -0.01068 -0.01095 2.30282 A15 1.90886 -0.00005 0.00000 -0.00170 -0.00185 1.90701 A16 1.87298 0.00016 0.00000 0.00388 0.00377 1.87675 A17 1.94757 -0.00012 0.00000 -0.00450 -0.00475 1.94282 A18 1.50511 -0.00033 0.00000 0.02441 0.02464 1.52975 A19 1.78759 0.00010 0.00000 0.00320 0.00328 1.79087 A20 1.87390 0.00021 0.00000 0.00111 0.00083 1.87473 A21 1.70411 0.00012 0.00000 0.00922 0.00924 1.71335 A22 1.67604 -0.00034 0.00000 -0.00113 -0.00110 1.67495 A23 1.71509 -0.00003 0.00000 -0.00927 -0.00932 1.70578 A24 2.10736 0.00023 0.00000 -0.00193 -0.00195 2.10541 A25 2.00045 0.00008 0.00000 0.00109 0.00117 2.00162 A26 2.09224 -0.00020 0.00000 0.00133 0.00127 2.09351 A27 1.71628 0.00002 0.00000 -0.00942 -0.00942 1.70687 A28 1.65987 0.00030 0.00000 0.00486 0.00491 1.66478 A29 1.66944 -0.00033 0.00000 0.02361 0.02360 1.69304 A30 2.10997 -0.00060 0.00000 -0.00283 -0.00283 2.10714 A31 2.00354 0.00016 0.00000 0.00342 0.00342 2.00696 A32 2.10652 0.00044 0.00000 -0.00773 -0.00794 2.09857 A33 2.11614 0.00049 0.00000 -0.00138 -0.00141 2.11473 A34 2.05787 -0.00088 0.00000 -0.00035 -0.00035 2.05752 A35 2.09469 0.00039 0.00000 0.00355 0.00352 2.09821 A36 2.06198 0.00044 0.00000 -0.00287 -0.00295 2.05902 A37 2.11412 -0.00033 0.00000 0.00009 0.00013 2.11424 A38 2.09456 -0.00011 0.00000 0.00240 0.00244 2.09700 A39 1.91437 0.00005 0.00000 0.00376 0.00381 1.91818 A40 1.88922 -0.00038 0.00000 -0.00505 -0.00502 1.88420 A41 1.96777 0.00051 0.00000 0.00107 0.00094 1.96871 A42 1.84482 0.00007 0.00000 0.00116 0.00114 1.84597 A43 1.93064 -0.00037 0.00000 -0.00041 -0.00041 1.93023 A44 1.91251 0.00009 0.00000 -0.00064 -0.00058 1.91194 A45 1.97052 -0.00025 0.00000 -0.00166 -0.00182 1.96870 A46 1.92060 0.00005 0.00000 -0.00139 -0.00134 1.91926 A47 1.87934 0.00008 0.00000 0.00306 0.00312 1.88245 A48 1.93026 0.00009 0.00000 0.00078 0.00081 1.93108 A49 1.91070 0.00009 0.00000 0.00069 0.00075 1.91145 A50 1.84763 -0.00005 0.00000 -0.00139 -0.00141 1.84622 D1 0.03992 -0.00006 0.00000 0.00756 0.00753 0.04744 D2 2.69448 0.00016 0.00000 0.01231 0.01231 2.70679 D3 -1.95540 -0.00017 0.00000 0.00489 0.00498 -1.95042 D4 2.56772 0.00018 0.00000 -0.02129 -0.02117 2.54655 D5 -0.02379 0.00014 0.00000 0.01739 0.01736 -0.00642 D6 -1.95047 -0.00004 0.00000 0.01256 0.01257 -1.93790 D7 0.04780 -0.00006 0.00000 -0.02692 -0.02684 0.02096 D8 -2.54371 -0.00010 0.00000 0.01175 0.01169 -2.53202 D9 1.81280 -0.00028 0.00000 0.00693 0.00690 1.81970 D10 -1.78770 0.00002 0.00000 -0.01136 -0.01120 -1.79890 D11 1.90397 -0.00003 0.00000 0.02731 0.02734 1.93131 D12 -0.02271 -0.00020 0.00000 0.02249 0.02255 -0.00016 D13 -1.10346 0.00010 0.00000 -0.01839 -0.01838 -1.12183 D14 3.04702 -0.00009 0.00000 -0.01807 -0.01807 3.02896 D15 0.92760 0.00021 0.00000 -0.01720 -0.01718 0.91043 D16 -3.11170 -0.00003 0.00000 -0.02188 -0.02180 -3.13350 D17 1.03879 -0.00022 0.00000 -0.02156 -0.02150 1.01729 D18 -1.08063 0.00007 0.00000 -0.02069 -0.02061 -1.10124 D19 0.83939 -0.00004 0.00000 -0.01890 -0.01890 0.82049 D20 -1.29331 -0.00023 0.00000 -0.01858 -0.01859 -1.31190 D21 2.87046 0.00006 0.00000 -0.01771 -0.01770 2.85275 D22 2.00276 -0.00011 0.00000 -0.02808 -0.02810 1.97466 D23 -2.06898 0.00001 0.00000 -0.02789 -0.02785 -2.09683 D24 -0.04037 -0.00002 0.00000 -0.02854 -0.02851 -0.06888 D25 0.02625 0.00011 0.00000 0.03885 0.03883 0.06507 D26 -2.01925 0.00020 0.00000 0.03950 0.03953 -1.97972 D27 2.05452 0.00008 0.00000 0.03849 0.03846 2.09298 D28 -0.00214 -0.00015 0.00000 -0.03509 -0.03507 -0.03721 D29 -2.71685 -0.00029 0.00000 -0.00275 -0.00267 -2.71952 D30 1.98067 0.00006 0.00000 -0.02984 -0.02996 1.95071 D31 -3.12786 -0.00007 0.00000 -0.01874 -0.01885 3.13648 D32 -0.99367 -0.00061 0.00000 -0.02240 -0.02252 -1.01618 D33 1.12847 -0.00016 0.00000 -0.02553 -0.02557 1.10290 D34 -0.79611 0.00007 0.00000 -0.02036 -0.02032 -0.81643 D35 1.33808 -0.00047 0.00000 -0.02403 -0.02399 1.31409 D36 -2.82297 -0.00002 0.00000 -0.02716 -0.02704 -2.85001 D37 1.14624 -0.00012 0.00000 -0.01978 -0.01973 1.12651 D38 -3.00275 -0.00067 0.00000 -0.02345 -0.02340 -3.02616 D39 -0.88061 -0.00022 0.00000 -0.02657 -0.02646 -0.90707 D40 1.78676 0.00010 0.00000 0.01963 0.01965 1.80641 D41 -1.17278 0.00010 0.00000 0.00791 0.00794 -1.16484 D42 -0.00415 0.00011 0.00000 0.00985 0.00984 0.00569 D43 -2.96369 0.00011 0.00000 -0.00187 -0.00187 -2.96556 D44 -2.69617 -0.00019 0.00000 0.00832 0.00831 -2.68787 D45 0.62747 -0.00019 0.00000 -0.00339 -0.00341 0.62406 D46 1.16154 -0.00017 0.00000 0.01063 0.01060 1.17215 D47 -1.00438 -0.00015 0.00000 0.01187 0.01188 -0.99250 D48 -3.01040 -0.00015 0.00000 0.01255 0.01254 -2.99787 D49 2.94834 -0.00002 0.00000 0.01666 0.01664 2.96498 D50 0.78242 0.00000 0.00000 0.01790 0.01791 0.80033 D51 -1.22361 -0.00001 0.00000 0.01858 0.01857 -1.20504 D52 -0.61664 0.00030 0.00000 0.01734 0.01731 -0.59933 D53 -2.78256 0.00033 0.00000 0.01858 0.01858 -2.76398 D54 1.49460 0.00032 0.00000 0.01926 0.01925 1.51384 D55 1.14940 -0.00010 0.00000 0.00459 0.00455 1.15394 D56 -1.82271 -0.00004 0.00000 0.00693 0.00689 -1.81583 D57 2.94513 -0.00002 0.00000 -0.00416 -0.00417 2.94096 D58 -0.02698 0.00005 0.00000 -0.00182 -0.00183 -0.02881 D59 -0.59020 0.00001 0.00000 -0.02475 -0.02466 -0.61486 D60 2.72088 0.00007 0.00000 -0.02241 -0.02232 2.69856 D61 0.96849 0.00000 0.00000 0.02217 0.02228 0.99076 D62 2.97334 -0.00010 0.00000 0.02277 0.02289 2.99623 D63 -1.19128 0.00008 0.00000 0.01915 0.01930 -1.17198 D64 -0.80999 0.00010 0.00000 0.02040 0.02038 -0.78961 D65 1.19486 0.00001 0.00000 0.02100 0.02099 1.21585 D66 -2.96975 0.00018 0.00000 0.01738 0.01740 -2.95235 D67 2.70271 0.00025 0.00000 0.04097 0.04091 2.74362 D68 -1.57563 0.00015 0.00000 0.04157 0.04152 -1.53410 D69 0.54294 0.00033 0.00000 0.03795 0.03793 0.58088 D70 -0.01109 0.00007 0.00000 0.00810 0.00813 -0.00296 D71 2.96299 -0.00002 0.00000 0.00556 0.00559 2.96858 D72 -2.97295 0.00005 0.00000 -0.00294 -0.00294 -2.97589 D73 0.00113 -0.00003 0.00000 -0.00548 -0.00548 -0.00435 D74 0.04224 0.00007 0.00000 -0.03114 -0.03114 0.01111 D75 2.20285 0.00002 0.00000 -0.03359 -0.03361 2.16923 D76 -2.05107 0.00006 0.00000 -0.03442 -0.03441 -2.08548 D77 -2.10850 -0.00009 0.00000 -0.03651 -0.03648 -2.14498 D78 0.05210 -0.00013 0.00000 -0.03896 -0.03896 0.01315 D79 2.08138 -0.00010 0.00000 -0.03978 -0.03975 2.04162 D80 2.14753 -0.00002 0.00000 -0.03730 -0.03729 2.11024 D81 -1.97505 -0.00006 0.00000 -0.03975 -0.03977 -2.01482 D82 0.05422 -0.00002 0.00000 -0.04057 -0.04057 0.01366 Item Value Threshold Converged? Maximum Force 0.002934 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.075463 0.001800 NO RMS Displacement 0.018217 0.001200 NO Predicted change in Energy=-2.957307D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557509 1.577725 -0.032298 2 8 0 -2.620555 2.021970 0.787340 3 6 0 -3.261883 0.843834 1.343191 4 6 0 -1.552040 0.176499 -0.057184 5 1 0 -1.321107 2.304365 -0.787550 6 1 0 -3.091965 0.826837 2.427434 7 1 0 -4.311915 0.841301 1.021833 8 1 0 -1.296035 -0.526066 -0.826609 9 8 0 -2.603235 -0.307619 0.750449 10 6 0 0.163327 2.223455 1.038257 11 1 0 -0.004333 3.298392 0.967142 12 6 0 0.203708 -0.485596 1.008077 13 1 0 0.048106 -1.557852 0.897350 14 6 0 1.091322 1.594387 0.213503 15 1 0 1.670162 2.156817 -0.511848 16 6 0 1.110192 0.188305 0.197175 17 1 0 1.701047 -0.340394 -0.544100 18 6 0 -0.174775 0.076960 2.353692 19 1 0 -1.158233 -0.326613 2.668429 20 1 0 0.557527 -0.297352 3.099407 21 6 0 -0.189512 1.617842 2.374042 22 1 0 -1.175508 1.994718 2.711824 23 1 0 0.545986 1.985985 3.119653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413941 0.000000 3 C 2.309861 1.451991 0.000000 4 C 1.401458 2.293624 2.308668 0.000000 5 H 1.074382 2.061211 3.231071 2.261543 0.000000 6 H 2.994773 2.083381 1.097608 2.994600 3.956658 7 H 3.039781 2.075974 1.098109 3.036964 3.789374 8 H 2.263898 3.294188 3.232525 1.072917 2.830811 9 O 2.293634 2.329946 1.452929 1.411259 3.291162 10 C 2.127047 2.802419 3.705186 2.886608 2.354498 11 H 2.524268 2.916539 4.096084 3.631923 2.408512 12 C 2.905436 3.783263 3.726931 2.157731 3.651468 13 H 3.643362 4.466428 4.113745 2.545501 4.430615 14 C 2.660263 3.780231 4.559597 3.011817 2.706657 15 H 3.314087 4.485123 5.430485 3.809326 3.007569 16 C 3.016584 4.198702 4.567069 2.674382 3.370254 17 H 3.815666 5.101935 5.440123 3.329691 4.023361 18 C 3.139618 3.495478 3.337581 2.778325 4.017812 19 H 3.328641 3.345553 2.748008 2.799495 4.346535 20 H 4.218633 4.563454 4.355972 3.826078 5.040499 21 C 2.768302 2.931026 3.331848 3.137645 3.427461 22 H 2.801788 2.406770 2.747845 3.333932 3.516063 23 H 3.811320 3.932932 4.354330 4.215240 4.342078 6 7 8 9 10 6 H 0.000000 7 H 1.861236 0.000000 8 H 3.955313 3.792356 0.000000 9 O 2.082816 2.076837 2.060000 0.000000 10 C 3.804901 4.683845 3.628681 3.760722 0.000000 11 H 4.215982 4.959390 4.417298 4.450232 1.090255 12 C 3.820800 4.706559 2.370008 2.824354 2.709520 13 H 4.229413 4.978073 2.417298 2.935007 3.785685 14 C 4.794842 5.515026 3.358218 4.189951 1.391805 15 H 5.752049 6.314112 4.011890 5.092029 2.162826 16 C 4.799990 5.523198 2.710791 3.787030 2.397042 17 H 5.758941 6.324892 3.016088 4.494861 3.382567 18 C 3.012930 4.412935 3.425665 2.935252 2.540103 19 H 2.264475 3.744464 3.503435 2.401466 3.302549 20 H 3.877388 5.415192 4.347597 3.938035 3.279970 21 C 3.008782 4.407459 4.008104 3.488483 1.508504 22 H 2.262218 3.744795 4.346192 3.344570 2.155372 23 H 3.880396 5.413903 5.027566 4.559751 2.129561 11 12 13 14 15 11 H 0.000000 12 C 3.789924 0.000000 13 H 4.857029 1.089130 0.000000 14 C 2.161497 2.396985 3.390068 0.000000 15 H 2.508892 3.382751 4.291348 1.085134 0.000000 16 C 3.392295 1.390474 2.160402 1.406304 2.165945 17 H 4.293360 2.161564 2.508425 2.165434 2.497610 18 C 3.511296 1.506785 2.200731 2.913074 3.992608 19 H 4.167316 2.153353 2.471421 3.844139 4.927616 20 H 4.218011 2.129387 2.587939 3.491713 4.505781 21 C 2.199525 2.538688 3.510287 2.511776 3.475233 22 H 2.472879 3.310129 4.172565 3.397116 4.303043 23 H 2.580420 3.268734 4.212516 2.982692 3.805359 16 17 18 19 20 16 C 0.000000 17 H 1.085412 0.000000 18 C 2.512789 3.477081 0.000000 19 H 3.393816 4.300699 1.108657 0.000000 20 H 2.994037 3.818984 1.110165 1.769302 0.000000 21 C 2.910594 3.990546 1.541087 2.192257 2.179951 22 H 3.848509 4.932379 2.192606 2.321801 2.899520 23 H 3.477192 4.491024 2.179580 2.907933 2.283455 21 22 23 21 C 0.000000 22 H 1.108296 0.000000 23 H 1.110145 1.769164 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 -0.628550 0.712705 -0.985530 2 8 0 -1.703278 1.162726 -0.184488 3 6 0 -2.358140 -0.011777 0.363211 4 6 0 -0.627976 -0.688583 -1.007342 5 1 0 -0.376978 1.436798 -1.738323 6 1 0 -2.206189 -0.027038 1.450144 7 1 0 -3.402732 -0.011077 0.024580 8 1 0 -0.361980 -1.393786 -1.770942 9 8 0 -1.694170 -1.166987 -0.216133 10 6 0 1.076830 1.354320 0.111893 11 1 0 0.914436 2.429720 0.035736 12 6 0 1.107449 -1.354923 0.088145 13 1 0 0.949636 -2.426828 -0.022852 14 6 0 2.015912 0.719973 -0.696099 15 1 0 2.608758 1.278639 -1.412996 16 6 0 2.029726 -0.686203 -0.709123 17 1 0 2.630718 -1.218735 -1.439422 18 6 0 0.708961 -0.788008 1.426134 19 1 0 -0.281074 -1.187200 1.725461 20 1 0 1.427444 -1.163429 2.184624 21 6 0 0.699723 0.752960 1.442961 22 1 0 -0.290275 1.134269 1.763628 23 1 0 1.424214 1.119973 2.199820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8993245 1.0979807 1.0235620 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3606657780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Exo\MOsExoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999755 0.021714 -0.000649 0.004267 Ang= 2.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542582099257E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9999 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 0.000556081 0.000857079 0.000409469 2 8 0.000332796 -0.000156231 -0.000089083 3 6 0.000058613 -0.000031279 -0.000203099 4 6 0.000659704 -0.000443876 0.000596944 5 1 -0.000317352 -0.000097634 0.000040405 6 1 -0.000020996 0.000030203 -0.000000599 7 1 0.000002313 -0.000021068 -0.000011361 8 1 0.000081547 -0.000053719 0.000025336 9 8 -0.000052509 0.000021028 0.000078887 10 6 -0.000796271 0.000007224 0.000297950 11 1 -0.000100547 -0.000229755 -0.000127718 12 6 -0.001207861 0.000312492 -0.000691895 13 1 0.000222433 -0.000107423 0.000264226 14 6 0.000573043 -0.000926558 -0.000067170 15 1 -0.000066623 -0.000030457 -0.000076896 16 6 0.000080126 0.000859330 -0.000267581 17 1 -0.000015496 0.000012065 -0.000038006 18 6 -0.000067276 -0.000005239 0.000042629 19 1 0.000000782 0.000000379 -0.000012478 20 1 -0.000023016 -0.000021775 0.000011726 21 6 0.000158773 0.000025110 -0.000152257 22 1 -0.000027723 -0.000028847 -0.000071056 23 1 -0.000030541 0.000028952 0.000041626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207861 RMS 0.000331406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955455 RMS 0.000137040 Search for a saddle point. Step number 17 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 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05016 0.00101 0.00316 0.00459 0.00488 Eigenvalues --- 0.01076 0.01430 0.01735 0.01832 0.02165 Eigenvalues --- 0.02338 0.02478 0.02826 0.03000 0.03138 Eigenvalues --- 0.03355 0.03658 0.03926 0.04168 0.04309 Eigenvalues --- 0.04739 0.05662 0.05736 0.06173 0.06480 Eigenvalues --- 0.06733 0.06818 0.07019 0.07121 0.07714 Eigenvalues --- 0.08606 0.08832 0.09023 0.09268 0.10038 Eigenvalues --- 0.10092 0.10395 0.12402 0.14812 0.19361 Eigenvalues --- 0.23577 0.24129 0.24325 0.25133 0.25253 Eigenvalues --- 0.25281 0.25844 0.26172 0.26296 0.26753 Eigenvalues --- 0.26900 0.27521 0.28892 0.31584 0.31828 Eigenvalues --- 0.31955 0.32976 0.33491 0.34680 0.40521 Eigenvalues --- 0.43149 0.46488 0.62342 Eigenvectors required to have negative eigenvalues: R4 R11 D4 D8 D10 1 -0.53231 -0.50532 -0.20081 0.15431 -0.15123 D29 D44 A18 D59 D69 1 0.15043 0.14156 0.14049 -0.13723 0.13530 RFO step: Lambda0=1.726969839D-05 Lambda=-4.29037571D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00762148 RMS(Int)= 0.00005994 Iteration 2 RMS(Cart)= 0.00006127 RMS(Int)= 0.00003330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67196 -0.00039 0.00000 -0.00459 -0.00458 2.66738 R2 2.64837 0.00026 0.00000 -0.00127 -0.00128 2.64709 R3 2.03029 -0.00016 0.00000 -0.00264 -0.00264 2.02764 R4 4.01954 -0.00070 0.00000 0.04728 0.04726 4.06679 R5 2.74386 -0.00003 0.00000 0.00109 0.00107 2.74494 R6 2.07418 0.00000 0.00000 -0.00004 -0.00004 2.07414 R7 2.07513 0.00000 0.00000 0.00019 0.00019 2.07532 R8 2.74564 -0.00009 0.00000 -0.00178 -0.00179 2.74385 R9 2.02752 0.00004 0.00000 0.00148 0.00148 2.02900 R10 2.66689 -0.00002 0.00000 0.00353 0.00354 2.67043 R11 4.07752 -0.00096 0.00000 -0.04194 -0.04194 4.03558 R12 2.06028 -0.00020 0.00000 -0.00191 -0.00191 2.05837 R13 2.63013 0.00051 0.00000 -0.00144 -0.00142 2.62871 R14 2.85066 -0.00021 0.00000 -0.00313 -0.00313 2.84753 R15 2.05816 0.00005 0.00000 0.00131 0.00131 2.05947 R16 2.62761 0.00031 0.00000 0.00043 0.00045 2.62807 R17 2.84741 -0.00001 0.00000 0.00200 0.00199 2.84940 R18 2.05061 0.00000 0.00000 0.00048 0.00048 2.05108 R19 2.65753 -0.00072 0.00000 0.00001 0.00005 2.65758 R20 2.05113 0.00001 0.00000 -0.00022 -0.00022 2.05091 R21 2.09506 0.00000 0.00000 -0.00017 -0.00017 2.09489 R22 2.09791 0.00000 0.00000 -0.00013 -0.00013 2.09778 R23 2.91223 -0.00009 0.00000 -0.00040 -0.00042 2.91182 R24 2.09438 -0.00001 0.00000 0.00081 0.00081 2.09519 R25 2.09787 0.00002 0.00000 -0.00006 -0.00006 2.09781 A1 1.90431 0.00001 0.00000 0.00260 0.00255 1.90686 A2 1.93952 -0.00004 0.00000 0.00265 0.00251 1.94204 A3 1.79375 0.00003 0.00000 -0.00463 -0.00461 1.78914 A4 2.29545 0.00000 0.00000 0.00838 0.00822 2.30368 A5 1.88526 -0.00011 0.00000 -0.00681 -0.00683 1.87843 A6 1.54126 0.00014 0.00000 -0.01188 -0.01179 1.52947 A7 1.87450 0.00002 0.00000 0.00008 0.00005 1.87456 A8 1.89900 -0.00005 0.00000 -0.00164 -0.00163 1.89737 A9 1.88830 0.00000 0.00000 0.00022 0.00023 1.88852 A10 1.86150 0.00010 0.00000 0.00045 0.00040 1.86191 A11 2.02314 0.00000 0.00000 -0.00046 -0.00046 2.02268 A12 1.89710 -0.00001 0.00000 0.00107 0.00108 1.89818 A13 1.88837 -0.00003 0.00000 0.00045 0.00046 1.88882 A14 2.30282 0.00001 0.00000 -0.00311 -0.00318 2.29964 A15 1.90701 -0.00003 0.00000 -0.00186 -0.00186 1.90514 A16 1.87675 0.00008 0.00000 0.00671 0.00668 1.88343 A17 1.94282 0.00001 0.00000 -0.00316 -0.00321 1.93961 A18 1.52975 -0.00009 0.00000 0.00535 0.00538 1.53513 A19 1.79087 0.00003 0.00000 0.00214 0.00215 1.79303 A20 1.87473 -0.00009 0.00000 -0.00018 -0.00020 1.87453 A21 1.71335 -0.00008 0.00000 -0.00200 -0.00199 1.71136 A22 1.67495 0.00000 0.00000 -0.00927 -0.00925 1.66570 A23 1.70578 0.00001 0.00000 -0.01193 -0.01189 1.69389 A24 2.10541 0.00000 0.00000 0.00139 0.00131 2.10673 A25 2.00162 0.00001 0.00000 0.00256 0.00246 2.00407 A26 2.09351 0.00003 0.00000 0.00603 0.00589 2.09939 A27 1.70687 0.00009 0.00000 0.00541 0.00541 1.71228 A28 1.66478 0.00002 0.00000 0.00748 0.00749 1.67227 A29 1.69304 -0.00003 0.00000 0.00656 0.00659 1.69963 A30 2.10714 0.00002 0.00000 -0.00165 -0.00171 2.10543 A31 2.00696 -0.00010 0.00000 -0.00447 -0.00453 2.00243 A32 2.09857 0.00004 0.00000 -0.00162 -0.00172 2.09685 A33 2.11473 0.00003 0.00000 -0.00026 -0.00028 2.11446 A34 2.05752 -0.00001 0.00000 0.00079 0.00081 2.05833 A35 2.09821 -0.00003 0.00000 -0.00129 -0.00130 2.09691 A36 2.05902 0.00002 0.00000 -0.00081 -0.00078 2.05824 A37 2.11424 0.00000 0.00000 0.00028 0.00027 2.11451 A38 2.09700 -0.00001 0.00000 0.00018 0.00016 2.09716 A39 1.91818 -0.00001 0.00000 0.00008 0.00008 1.91826 A40 1.88420 0.00004 0.00000 -0.00068 -0.00068 1.88352 A41 1.96871 -0.00005 0.00000 0.00009 0.00007 1.96878 A42 1.84597 -0.00001 0.00000 0.00012 0.00012 1.84609 A43 1.93023 0.00005 0.00000 -0.00011 -0.00010 1.93012 A44 1.91194 -0.00001 0.00000 0.00050 0.00050 1.91244 A45 1.96870 -0.00001 0.00000 0.00014 0.00014 1.96884 A46 1.91926 -0.00002 0.00000 -0.00145 -0.00145 1.91781 A47 1.88245 0.00002 0.00000 0.00192 0.00192 1.88437 A48 1.93108 -0.00001 0.00000 -0.00131 -0.00132 1.92976 A49 1.91145 0.00001 0.00000 0.00134 0.00135 1.91280 A50 1.84622 0.00000 0.00000 -0.00058 -0.00058 1.84564 D1 0.04744 -0.00005 0.00000 -0.01491 -0.01491 0.03253 D2 2.70679 -0.00009 0.00000 0.00827 0.00822 2.71501 D3 -1.95042 0.00006 0.00000 -0.00600 -0.00598 -1.95640 D4 2.54655 0.00001 0.00000 -0.00906 -0.00902 2.53753 D5 -0.00642 0.00003 0.00000 0.00862 0.00862 0.00220 D6 -1.93790 -0.00003 0.00000 0.00371 0.00371 -1.93419 D7 0.02096 0.00009 0.00000 -0.03588 -0.03591 -0.01495 D8 -2.53202 0.00010 0.00000 -0.01820 -0.01827 -2.55029 D9 1.81970 0.00004 0.00000 -0.02310 -0.02318 1.79651 D10 -1.79890 -0.00001 0.00000 -0.01657 -0.01653 -1.81543 D11 1.93131 0.00001 0.00000 0.00111 0.00111 1.93242 D12 -0.00016 -0.00005 0.00000 -0.00380 -0.00381 -0.00397 D13 -1.12183 -0.00003 0.00000 -0.00034 -0.00035 -1.12218 D14 3.02896 -0.00001 0.00000 0.00083 0.00085 3.02981 D15 0.91043 -0.00004 0.00000 -0.00086 -0.00089 0.90953 D16 -3.13350 -0.00001 0.00000 0.00164 0.00164 -3.13186 D17 1.01729 0.00001 0.00000 0.00281 0.00283 1.02012 D18 -1.10124 -0.00002 0.00000 0.00112 0.00109 -1.10015 D19 0.82049 -0.00004 0.00000 -0.00064 -0.00067 0.81982 D20 -1.31190 -0.00002 0.00000 0.00054 0.00052 -1.31138 D21 2.85275 -0.00005 0.00000 -0.00116 -0.00122 2.85153 D22 1.97466 0.00006 0.00000 0.01595 0.01594 1.99060 D23 -2.09683 0.00002 0.00000 0.01443 0.01444 -2.08240 D24 -0.06888 0.00004 0.00000 0.01529 0.01529 -0.05359 D25 0.06507 -0.00003 0.00000 -0.01018 -0.01018 0.05489 D26 -1.97972 -0.00002 0.00000 -0.00905 -0.00904 -1.98876 D27 2.09298 0.00001 0.00000 -0.00948 -0.00948 2.08350 D28 -0.03721 0.00000 0.00000 0.00117 0.00118 -0.03604 D29 -2.71952 0.00001 0.00000 0.01504 0.01503 -2.70449 D30 1.95071 0.00010 0.00000 0.00905 0.00903 1.95974 D31 3.13648 -0.00003 0.00000 0.00104 0.00105 3.13753 D32 -1.01618 0.00002 0.00000 0.00207 0.00209 -1.01410 D33 1.10290 0.00006 0.00000 0.00313 0.00314 1.10604 D34 -0.81643 -0.00003 0.00000 0.00145 0.00147 -0.81497 D35 1.31409 0.00002 0.00000 0.00248 0.00250 1.31659 D36 -2.85001 0.00006 0.00000 0.00354 0.00356 -2.84645 D37 1.12651 -0.00004 0.00000 -0.00050 -0.00051 1.12600 D38 -3.02616 0.00001 0.00000 0.00053 0.00053 -3.02563 D39 -0.90707 0.00005 0.00000 0.00159 0.00158 -0.90549 D40 1.80641 -0.00006 0.00000 0.00292 0.00292 1.80934 D41 -1.16484 0.00002 0.00000 0.00809 0.00809 -1.15675 D42 0.00569 0.00003 0.00000 0.01082 0.01081 0.01650 D43 -2.96556 0.00012 0.00000 0.01599 0.01597 -2.94959 D44 -2.68787 -0.00005 0.00000 -0.01541 -0.01543 -2.70330 D45 0.62406 0.00004 0.00000 -0.01024 -0.01027 0.61380 D46 1.17215 0.00003 0.00000 0.00202 0.00199 1.17414 D47 -0.99250 0.00006 0.00000 0.00471 0.00470 -0.98781 D48 -2.99787 0.00005 0.00000 0.00511 0.00509 -2.99278 D49 2.96498 -0.00006 0.00000 -0.00560 -0.00563 2.95935 D50 0.80033 -0.00003 0.00000 -0.00290 -0.00292 0.79741 D51 -1.20504 -0.00003 0.00000 -0.00251 -0.00253 -1.20757 D52 -0.59933 0.00001 0.00000 0.01878 0.01880 -0.58052 D53 -2.76398 0.00004 0.00000 0.02148 0.02151 -2.74247 D54 1.51384 0.00004 0.00000 0.02187 0.02190 1.53575 D55 1.15394 0.00003 0.00000 0.00931 0.00934 1.16328 D56 -1.81583 -0.00001 0.00000 0.01163 0.01163 -1.80419 D57 2.94096 0.00016 0.00000 0.02006 0.02008 2.96104 D58 -0.02881 0.00012 0.00000 0.02238 0.02238 -0.00643 D59 -0.61486 0.00004 0.00000 -0.00265 -0.00265 -0.61751 D60 2.69856 0.00001 0.00000 -0.00034 -0.00035 2.69821 D61 0.99076 -0.00001 0.00000 -0.00082 -0.00083 0.98993 D62 2.99623 -0.00001 0.00000 -0.00102 -0.00102 2.99520 D63 -1.17198 -0.00003 0.00000 -0.00080 -0.00081 -1.17279 D64 -0.78961 -0.00007 0.00000 -0.00921 -0.00919 -0.79881 D65 1.21585 -0.00008 0.00000 -0.00940 -0.00938 1.20647 D66 -2.95235 -0.00009 0.00000 -0.00919 -0.00917 -2.96153 D67 2.74362 0.00001 0.00000 0.01167 0.01167 2.75528 D68 -1.53410 0.00001 0.00000 0.01148 0.01148 -1.52263 D69 0.58088 -0.00001 0.00000 0.01169 0.01169 0.59256 D70 -0.00296 -0.00005 0.00000 0.00311 0.00309 0.00014 D71 2.96858 -0.00001 0.00000 0.00083 0.00083 2.96941 D72 -2.97589 0.00003 0.00000 0.00812 0.00810 -2.96778 D73 -0.00435 0.00007 0.00000 0.00585 0.00584 0.00149 D74 0.01111 0.00000 0.00000 -0.01868 -0.01867 -0.00756 D75 2.16923 -0.00004 0.00000 -0.02146 -0.02146 2.14777 D76 -2.08548 -0.00003 0.00000 -0.02213 -0.02213 -2.10761 D77 -2.14498 0.00001 0.00000 -0.01876 -0.01875 -2.16373 D78 0.01315 -0.00002 0.00000 -0.02154 -0.02154 -0.00839 D79 2.04162 -0.00001 0.00000 -0.02221 -0.02221 2.01941 D80 2.11024 0.00001 0.00000 -0.01914 -0.01913 2.09111 D81 -2.01482 -0.00003 0.00000 -0.02192 -0.02192 -2.03674 D82 0.01366 -0.00002 0.00000 -0.02259 -0.02260 -0.00894 Item Value Threshold Converged? Maximum Force 0.000955 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.029777 0.001800 NO RMS Displacement 0.007629 0.001200 NO Predicted change in Energy=-1.316621D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561571 1.571879 -0.034524 2 8 0 -2.618745 2.017924 0.787547 3 6 0 -3.264411 0.840771 1.341940 4 6 0 -1.547697 0.171253 -0.049888 5 1 0 -1.316635 2.300436 -0.783191 6 1 0 -3.104917 0.830210 2.427825 7 1 0 -4.311554 0.835901 1.010979 8 1 0 -1.298874 -0.532989 -0.821228 9 8 0 -2.599301 -0.311835 0.761097 10 6 0 0.179084 2.228984 1.046990 11 1 0 0.008671 3.302256 0.972834 12 6 0 0.193940 -0.479912 1.000451 13 1 0 0.043799 -1.554259 0.895814 14 6 0 1.097492 1.596455 0.215450 15 1 0 1.674403 2.157191 -0.513117 16 6 0 1.105169 0.190349 0.191442 17 1 0 1.688996 -0.339056 -0.554707 18 6 0 -0.173943 0.079831 2.351347 19 1 0 -1.154943 -0.324099 2.672905 20 1 0 0.564290 -0.297090 3.089762 21 6 0 -0.188015 1.620442 2.375716 22 1 0 -1.179125 1.995799 2.701414 23 1 0 0.536658 1.987459 3.132354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411515 0.000000 3 C 2.308427 1.452558 0.000000 4 C 1.400779 2.293172 2.309230 0.000000 5 H 1.072983 2.059738 3.231196 2.263745 0.000000 6 H 2.999191 2.082676 1.097586 2.999703 3.958552 7 H 3.032680 2.076705 1.098211 3.034156 3.785954 8 H 2.262383 3.292016 3.229527 1.073701 2.833735 9 O 2.293093 2.329990 1.451981 1.413132 3.294543 10 C 2.152055 2.817748 3.724485 2.901581 2.364708 11 H 2.544531 2.930385 4.111960 3.642996 2.417376 12 C 2.891857 3.767719 3.717661 2.135538 3.632293 13 H 3.635310 4.456609 4.108461 2.530732 4.419108 14 C 2.670900 3.783563 4.567958 3.016394 2.705714 15 H 3.323127 4.488011 5.437470 3.813195 3.006621 16 C 3.011841 4.190812 4.565076 2.663888 3.356711 17 H 3.806369 5.090543 5.433737 3.315333 4.006612 18 C 3.137530 3.489804 3.339000 2.767939 4.007762 19 H 3.330202 3.344004 2.752861 2.795215 4.342687 20 H 4.215862 4.559736 4.359881 3.812772 5.028398 21 C 2.774576 2.930652 3.337782 3.135671 3.422699 22 H 2.794875 2.394970 2.744207 3.321817 3.500598 23 H 3.821568 3.931363 4.355295 4.215424 4.343287 6 7 8 9 10 6 H 0.000000 7 H 1.861036 0.000000 8 H 3.959349 3.782470 0.000000 9 O 2.082762 2.076426 2.060041 0.000000 10 C 3.827262 4.701894 3.647341 3.775834 0.000000 11 H 4.233490 4.974807 4.431415 4.461839 1.089244 12 C 3.825738 4.693713 2.355806 2.808511 2.709337 13 H 4.236410 4.969429 2.407073 2.923653 3.788679 14 C 4.810611 5.519881 3.369244 4.195901 1.391052 15 H 5.766448 6.316673 4.021489 5.097476 2.162191 16 C 4.809953 5.516272 2.707054 3.781507 2.397004 17 H 5.765785 6.311774 3.005996 4.485708 3.382321 18 C 3.026470 4.414527 3.421439 2.926544 2.538668 19 H 2.279231 3.751238 3.503329 2.396108 3.307788 20 H 3.895131 5.420226 4.338533 3.928258 3.271445 21 C 3.022499 4.413795 4.011448 3.486401 1.506850 22 H 2.267624 3.743666 4.337984 3.332702 2.153190 23 H 3.885441 5.415854 5.035141 4.554542 2.129539 11 12 13 14 15 11 H 0.000000 12 C 3.786804 0.000000 13 H 4.857254 1.089822 0.000000 14 C 2.160768 2.396651 3.391190 0.000000 15 H 2.508763 3.381860 4.291715 1.085385 0.000000 16 C 3.390700 1.390713 2.160163 1.406332 2.165387 17 H 4.291390 2.161840 2.507469 2.165461 2.496635 18 C 3.509653 1.507836 2.199146 2.911830 3.992112 19 H 4.170694 2.154266 2.471503 3.847217 4.930795 20 H 4.212528 2.129743 2.581626 3.483028 4.498509 21 C 2.198923 2.539435 3.510352 2.513932 3.478801 22 H 2.470967 3.302684 4.166371 3.394477 4.301381 23 H 2.582825 3.278778 4.217676 2.995955 3.822661 16 17 18 19 20 16 C 0.000000 17 H 1.085294 0.000000 18 C 2.512674 3.477234 0.000000 19 H 3.395647 4.301824 1.108566 0.000000 20 H 2.988378 3.814299 1.110097 1.769254 0.000000 21 C 2.913510 3.993767 1.540867 2.191919 2.180081 22 H 3.844165 4.927472 2.191773 2.320199 2.906484 23 H 3.493103 4.509431 2.180360 2.901019 2.285113 21 22 23 21 C 0.000000 22 H 1.108725 0.000000 23 H 1.110114 1.769093 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 -0.627679 0.695684 -1.000578 2 8 0 -1.695124 1.166139 -0.205841 3 6 0 -2.362190 0.005107 0.357145 4 6 0 -0.627233 -0.705064 -0.991235 5 1 0 -0.362137 1.408577 -1.757256 6 1 0 -2.222458 0.012183 1.445778 7 1 0 -3.403177 0.004313 0.007273 8 1 0 -0.371413 -1.425118 -1.745498 9 8 0 -1.697999 -1.163804 -0.191261 10 6 0 1.099490 1.355250 0.100874 11 1 0 0.940953 2.428613 0.004899 12 6 0 1.088681 -1.354065 0.101906 13 1 0 0.929953 -2.428621 0.013317 14 6 0 2.026545 0.699495 -0.702606 15 1 0 2.621987 1.241813 -1.430205 16 6 0 2.020897 -0.706826 -0.701922 17 1 0 2.612907 -1.254805 -1.427942 18 6 0 0.701937 -0.767135 1.435890 19 1 0 -0.288618 -1.156031 1.746500 20 1 0 1.422982 -1.137949 2.194116 21 6 0 0.702501 0.773730 1.433102 22 1 0 -0.290615 1.164134 1.734064 23 1 0 1.416936 1.147155 2.196312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9004609 1.0980674 1.0233498 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3886861201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Exo\MOsExoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.007839 0.000495 0.002771 Ang= 0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542913083541E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9999 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 0.000236214 0.000139736 0.000152746 2 8 -0.000204803 0.000095818 0.000047326 3 6 -0.000045255 0.000012420 0.000114409 4 6 0.000054855 -0.000295667 -0.000084237 5 1 0.000037981 0.000037997 -0.000086555 6 1 -0.000000338 -0.000007729 -0.000004806 7 1 -0.000003132 0.000003822 -0.000002079 8 1 -0.000105797 0.000028769 -0.000100921 9 8 0.000038841 -0.000025938 -0.000083404 10 6 0.000348739 -0.000312517 -0.000648170 11 1 0.000043627 0.000091100 -0.000021892 12 6 -0.000244542 -0.000253768 0.000422878 13 1 -0.000085608 0.000015941 -0.000053203 14 6 -0.000621501 0.000149068 0.000280279 15 1 0.000037747 0.000013432 0.000081054 16 6 0.000365519 0.000375357 -0.000201528 17 1 0.000055086 0.000004229 0.000026124 18 6 0.000076851 -0.000045877 0.000030404 19 1 -0.000001057 0.000001580 -0.000006855 20 1 0.000004415 0.000005094 0.000009069 21 6 -0.000025958 -0.000029262 0.000104640 22 1 0.000017373 0.000025280 0.000026641 23 1 0.000020743 -0.000028886 -0.000001920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648170 RMS 0.000174820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000617216 RMS 0.000078010 Search for a saddle point. Step number 18 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 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05299 0.00091 0.00323 0.00433 0.00513 Eigenvalues --- 0.01077 0.01431 0.01732 0.01823 0.02168 Eigenvalues --- 0.02337 0.02472 0.02824 0.03000 0.03137 Eigenvalues --- 0.03358 0.03656 0.03918 0.04156 0.04328 Eigenvalues --- 0.04739 0.05656 0.05726 0.06175 0.06479 Eigenvalues --- 0.06734 0.06818 0.07020 0.07115 0.07711 Eigenvalues --- 0.08605 0.08840 0.09022 0.09289 0.10037 Eigenvalues --- 0.10088 0.10391 0.12393 0.14810 0.19358 Eigenvalues --- 0.23572 0.24129 0.24326 0.25133 0.25253 Eigenvalues --- 0.25281 0.25840 0.26172 0.26297 0.26762 Eigenvalues --- 0.26901 0.27524 0.28882 0.31577 0.31827 Eigenvalues --- 0.31944 0.32973 0.33495 0.34681 0.40849 Eigenvalues --- 0.43148 0.46509 0.62333 Eigenvectors required to have negative eigenvalues: R4 R11 D4 D10 D29 1 0.52664 0.51979 0.20673 0.15934 -0.15856 D8 A18 D44 D59 D69 1 -0.14791 -0.14114 -0.13780 0.13712 -0.13483 RFO step: Lambda0=3.776641562D-07 Lambda=-7.72829662D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00315570 RMS(Int)= 0.00000966 Iteration 2 RMS(Cart)= 0.00000911 RMS(Int)= 0.00000500 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66738 0.00022 0.00000 0.00172 0.00172 2.66910 R2 2.64709 0.00018 0.00000 0.00011 0.00011 2.64720 R3 2.02764 0.00009 0.00000 0.00092 0.00092 2.02856 R4 4.06679 -0.00008 0.00000 -0.01545 -0.01546 4.05134 R5 2.74494 0.00008 0.00000 -0.00039 -0.00039 2.74454 R6 2.07414 0.00000 0.00000 -0.00003 -0.00003 2.07411 R7 2.07532 0.00000 0.00000 -0.00003 -0.00003 2.07529 R8 2.74385 0.00011 0.00000 0.00078 0.00078 2.74463 R9 2.02900 0.00003 0.00000 -0.00057 -0.00057 2.02843 R10 2.67043 -0.00003 0.00000 -0.00154 -0.00154 2.66889 R11 4.03558 0.00008 0.00000 0.01924 0.01924 4.05482 R12 2.05837 0.00008 0.00000 0.00065 0.00065 2.05902 R13 2.62871 -0.00062 0.00000 -0.00062 -0.00062 2.62809 R14 2.84753 0.00018 0.00000 0.00116 0.00116 2.84869 R15 2.05947 0.00000 0.00000 -0.00047 -0.00047 2.05900 R16 2.62807 0.00042 0.00000 -0.00023 -0.00022 2.62785 R17 2.84940 -0.00004 0.00000 -0.00078 -0.00078 2.84861 R18 2.05108 -0.00003 0.00000 -0.00008 -0.00008 2.05100 R19 2.65758 -0.00009 0.00000 -0.00004 -0.00003 2.65755 R20 2.05091 0.00001 0.00000 0.00013 0.00013 2.05104 R21 2.09489 0.00000 0.00000 0.00010 0.00010 2.09499 R22 2.09778 0.00001 0.00000 0.00004 0.00004 2.09782 R23 2.91182 0.00002 0.00000 0.00019 0.00018 2.91200 R24 2.09519 0.00000 0.00000 -0.00026 -0.00026 2.09493 R25 2.09781 0.00000 0.00000 0.00003 0.00003 2.09784 A1 1.90686 -0.00004 0.00000 -0.00091 -0.00092 1.90595 A2 1.94204 0.00004 0.00000 -0.00109 -0.00111 1.94093 A3 1.78914 0.00007 0.00000 0.00168 0.00169 1.79083 A4 2.30368 -0.00002 0.00000 -0.00270 -0.00272 2.30096 A5 1.87843 0.00004 0.00000 0.00269 0.00268 1.88111 A6 1.52947 -0.00005 0.00000 0.00401 0.00402 1.53349 A7 1.87456 -0.00003 0.00000 -0.00004 -0.00004 1.87452 A8 1.89737 0.00001 0.00000 0.00049 0.00049 1.89787 A9 1.88852 -0.00001 0.00000 0.00006 0.00006 1.88858 A10 1.86191 0.00001 0.00000 -0.00009 -0.00009 1.86182 A11 2.02268 0.00000 0.00000 0.00016 0.00016 2.02285 A12 1.89818 0.00000 0.00000 -0.00036 -0.00036 1.89782 A13 1.88882 -0.00001 0.00000 -0.00028 -0.00028 1.88854 A14 2.29964 -0.00004 0.00000 0.00204 0.00202 2.30165 A15 1.90514 0.00002 0.00000 0.00092 0.00091 1.90606 A16 1.88343 -0.00008 0.00000 -0.00279 -0.00280 1.88063 A17 1.93961 0.00000 0.00000 0.00158 0.00157 1.94118 A18 1.53513 0.00013 0.00000 -0.00346 -0.00345 1.53167 A19 1.79303 -0.00001 0.00000 -0.00155 -0.00155 1.79147 A20 1.87453 0.00004 0.00000 -0.00001 -0.00001 1.87452 A21 1.71136 0.00000 0.00000 -0.00041 -0.00041 1.71095 A22 1.66570 0.00004 0.00000 0.00341 0.00341 1.66911 A23 1.69389 0.00001 0.00000 0.00376 0.00376 1.69765 A24 2.10673 -0.00003 0.00000 -0.00042 -0.00043 2.10630 A25 2.00407 0.00001 0.00000 -0.00045 -0.00046 2.00362 A26 2.09939 0.00000 0.00000 -0.00188 -0.00190 2.09750 A27 1.71228 -0.00004 0.00000 -0.00091 -0.00091 1.71137 A28 1.67227 -0.00007 0.00000 -0.00357 -0.00357 1.66870 A29 1.69963 0.00011 0.00000 -0.00325 -0.00325 1.69638 A30 2.10543 0.00008 0.00000 0.00089 0.00088 2.10631 A31 2.00243 0.00002 0.00000 0.00128 0.00127 2.00371 A32 2.09685 -0.00009 0.00000 0.00108 0.00106 2.09791 A33 2.11446 -0.00010 0.00000 0.00011 0.00011 2.11456 A34 2.05833 0.00016 0.00000 0.00009 0.00009 2.05842 A35 2.09691 -0.00005 0.00000 0.00008 0.00008 2.09700 A36 2.05824 -0.00007 0.00000 0.00041 0.00041 2.05865 A37 2.11451 0.00006 0.00000 0.00000 0.00000 2.11451 A38 2.09716 0.00001 0.00000 -0.00028 -0.00028 2.09688 A39 1.91826 0.00001 0.00000 -0.00012 -0.00012 1.91815 A40 1.88352 0.00003 0.00000 0.00035 0.00035 1.88387 A41 1.96878 -0.00006 0.00000 0.00009 0.00009 1.96887 A42 1.84609 -0.00001 0.00000 -0.00018 -0.00018 1.84591 A43 1.93012 0.00003 0.00000 -0.00004 -0.00004 1.93008 A44 1.91244 0.00001 0.00000 -0.00011 -0.00011 1.91233 A45 1.96884 0.00004 0.00000 0.00009 0.00009 1.96892 A46 1.91781 0.00000 0.00000 0.00038 0.00038 1.91819 A47 1.88437 -0.00001 0.00000 -0.00065 -0.00065 1.88373 A48 1.92976 -0.00001 0.00000 0.00034 0.00034 1.93009 A49 1.91280 -0.00002 0.00000 -0.00050 -0.00050 1.91230 A50 1.84564 0.00000 0.00000 0.00033 0.00033 1.84596 D1 0.03253 0.00003 0.00000 0.00334 0.00334 0.03587 D2 2.71501 -0.00001 0.00000 -0.00496 -0.00496 2.71005 D3 -1.95640 -0.00002 0.00000 -0.00014 -0.00014 -1.95654 D4 2.53753 -0.00006 0.00000 0.00696 0.00697 2.54450 D5 0.00220 -0.00002 0.00000 -0.00248 -0.00248 -0.00028 D6 -1.93419 0.00002 0.00000 0.00027 0.00027 -1.93392 D7 -0.01495 -0.00003 0.00000 0.01684 0.01684 0.00188 D8 -2.55029 0.00001 0.00000 0.00740 0.00739 -2.54289 D9 1.79651 0.00005 0.00000 0.01015 0.01014 1.80666 D10 -1.81543 0.00001 0.00000 0.00980 0.00981 -1.80562 D11 1.93242 0.00005 0.00000 0.00037 0.00037 1.93279 D12 -0.00397 0.00010 0.00000 0.00312 0.00312 -0.00085 D13 -1.12218 -0.00003 0.00000 -0.00141 -0.00141 -1.12359 D14 3.02981 -0.00001 0.00000 -0.00166 -0.00166 3.02815 D15 0.90953 -0.00002 0.00000 -0.00113 -0.00113 0.90840 D16 -3.13186 -0.00003 0.00000 -0.00221 -0.00221 -3.13408 D17 1.02012 -0.00001 0.00000 -0.00246 -0.00247 1.01766 D18 -1.10015 -0.00002 0.00000 -0.00193 -0.00194 -1.10209 D19 0.81982 0.00000 0.00000 -0.00156 -0.00157 0.81825 D20 -1.31138 0.00002 0.00000 -0.00182 -0.00182 -1.31320 D21 2.85153 0.00001 0.00000 -0.00129 -0.00129 2.85024 D22 1.99060 -0.00001 0.00000 -0.00311 -0.00311 1.98749 D23 -2.08240 -0.00001 0.00000 -0.00255 -0.00254 -2.08494 D24 -0.05359 -0.00003 0.00000 -0.00289 -0.00289 -0.05648 D25 0.05489 0.00002 0.00000 0.00142 0.00142 0.05632 D26 -1.98876 0.00000 0.00000 0.00108 0.00108 -1.98768 D27 2.08350 0.00000 0.00000 0.00130 0.00130 2.08480 D28 -0.03604 0.00000 0.00000 0.00061 0.00061 -0.03543 D29 -2.70449 0.00005 0.00000 -0.00698 -0.00698 -2.71147 D30 1.95974 -0.00008 0.00000 -0.00294 -0.00294 1.95680 D31 3.13753 0.00001 0.00000 -0.00193 -0.00192 3.13561 D32 -1.01410 0.00006 0.00000 -0.00203 -0.00203 -1.01612 D33 1.10604 -0.00003 0.00000 -0.00233 -0.00232 1.10372 D34 -0.81497 -0.00001 0.00000 -0.00187 -0.00186 -0.81683 D35 1.31659 0.00005 0.00000 -0.00197 -0.00197 1.31463 D36 -2.84645 -0.00004 0.00000 -0.00227 -0.00226 -2.84871 D37 1.12600 0.00002 0.00000 -0.00111 -0.00112 1.12488 D38 -3.02563 0.00008 0.00000 -0.00121 -0.00122 -3.02684 D39 -0.90549 -0.00001 0.00000 -0.00151 -0.00151 -0.90700 D40 1.80934 0.00003 0.00000 -0.00173 -0.00173 1.80761 D41 -1.15675 -0.00005 0.00000 -0.00356 -0.00356 -1.16031 D42 0.01650 0.00001 0.00000 -0.00329 -0.00329 0.01321 D43 -2.94959 -0.00006 0.00000 -0.00512 -0.00512 -2.95471 D44 -2.70330 0.00006 0.00000 0.00439 0.00438 -2.69892 D45 0.61380 -0.00001 0.00000 0.00256 0.00255 0.61635 D46 1.17414 0.00001 0.00000 -0.00102 -0.00102 1.17312 D47 -0.98781 -0.00001 0.00000 -0.00180 -0.00181 -0.98961 D48 -2.99278 0.00000 0.00000 -0.00203 -0.00204 -2.99482 D49 2.95935 0.00001 0.00000 0.00029 0.00029 2.95964 D50 0.79741 0.00000 0.00000 -0.00049 -0.00049 0.79691 D51 -1.20757 0.00000 0.00000 -0.00072 -0.00072 -1.20829 D52 -0.58052 -0.00005 0.00000 -0.00692 -0.00692 -0.58744 D53 -2.74247 -0.00006 0.00000 -0.00771 -0.00770 -2.75017 D54 1.53575 -0.00006 0.00000 -0.00794 -0.00793 1.52781 D55 1.16328 -0.00001 0.00000 -0.00349 -0.00348 1.15979 D56 -1.80419 0.00001 0.00000 -0.00431 -0.00431 -1.80850 D57 2.96104 -0.00008 0.00000 -0.00661 -0.00661 2.95443 D58 -0.00643 -0.00006 0.00000 -0.00744 -0.00744 -0.01387 D59 -0.61751 -0.00007 0.00000 0.00230 0.00230 -0.61521 D60 2.69821 -0.00005 0.00000 0.00147 0.00147 2.69968 D61 0.98993 0.00001 0.00000 -0.00092 -0.00092 0.98900 D62 2.99520 0.00002 0.00000 -0.00101 -0.00101 2.99420 D63 -1.17279 0.00001 0.00000 -0.00085 -0.00085 -1.17364 D64 -0.79881 -0.00001 0.00000 0.00143 0.00143 -0.79737 D65 1.20647 0.00001 0.00000 0.00135 0.00135 1.20782 D66 -2.96153 -0.00001 0.00000 0.00151 0.00151 -2.96002 D67 2.75528 -0.00003 0.00000 -0.00689 -0.00689 2.74840 D68 -1.52263 -0.00002 0.00000 -0.00697 -0.00697 -1.52960 D69 0.59256 -0.00003 0.00000 -0.00681 -0.00681 0.58575 D70 0.00014 0.00004 0.00000 -0.00061 -0.00061 -0.00047 D71 2.96941 0.00003 0.00000 0.00024 0.00024 2.96965 D72 -2.96778 -0.00002 0.00000 -0.00242 -0.00242 -2.97020 D73 0.00149 -0.00004 0.00000 -0.00157 -0.00157 -0.00009 D74 -0.00756 -0.00001 0.00000 0.00850 0.00850 0.00093 D75 2.14777 0.00001 0.00000 0.00931 0.00931 2.15709 D76 -2.10761 -0.00001 0.00000 0.00961 0.00961 -2.09800 D77 -2.16373 0.00000 0.00000 0.00862 0.00862 -2.15512 D78 -0.00839 0.00001 0.00000 0.00943 0.00943 0.00104 D79 2.01941 0.00000 0.00000 0.00973 0.00973 2.02913 D80 2.09111 -0.00001 0.00000 0.00892 0.00892 2.10003 D81 -2.03674 0.00000 0.00000 0.00974 0.00974 -2.02700 D82 -0.00894 -0.00001 0.00000 0.01003 0.01003 0.00109 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.009981 0.001800 NO RMS Displacement 0.003156 0.001200 NO Predicted change in Energy=-3.686120D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560723 1.574557 -0.032859 2 8 0 -2.619127 2.019069 0.790026 3 6 0 -3.264324 0.840856 1.342164 4 6 0 -1.549893 0.173908 -0.053166 5 1 0 -1.319851 2.303390 -0.783273 6 1 0 -3.102821 0.826461 2.427692 7 1 0 -4.312010 0.837324 1.012965 8 1 0 -1.296684 -0.529565 -0.823357 9 8 0 -2.600761 -0.310694 0.756446 10 6 0 0.174683 2.227112 1.043590 11 1 0 0.004843 3.300836 0.969641 12 6 0 0.198301 -0.482229 1.003908 13 1 0 0.046670 -1.555995 0.898052 14 6 0 1.095230 1.595472 0.214290 15 1 0 1.672146 2.156307 -0.514130 16 6 0 1.107186 0.189358 0.193564 17 1 0 1.693358 -0.339774 -0.551036 18 6 0 -0.174557 0.079192 2.352280 19 1 0 -1.157368 -0.323471 2.670062 20 1 0 0.559968 -0.297578 3.094494 21 6 0 -0.187277 1.619935 2.375044 22 1 0 -1.176155 1.996745 2.705355 23 1 0 0.541940 1.986682 3.127458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412426 0.000000 3 C 2.308953 1.452350 0.000000 4 C 1.400838 2.293218 2.308905 0.000000 5 H 1.073470 2.060152 3.230706 2.262889 0.000000 6 H 2.998671 2.082840 1.097571 2.998678 3.958610 7 H 3.034278 2.076554 1.098194 3.034147 3.785345 8 H 2.263170 3.293538 3.230967 1.073398 2.833334 9 O 2.293219 2.330077 1.452394 1.412315 3.293159 10 C 2.143876 2.812997 3.719896 2.897013 2.361541 11 H 2.536935 2.925817 4.108251 3.638821 2.412969 12 C 2.898175 3.773610 3.722196 2.145718 3.641218 13 H 3.640146 4.460854 4.111546 2.538975 4.425955 14 C 2.667509 3.782506 4.565880 3.014805 2.707193 15 H 3.319864 4.487169 5.435530 3.811028 3.007676 16 C 3.014595 4.193926 4.566600 2.668555 3.363606 17 H 3.810803 5.095107 5.436609 3.321208 4.014932 18 C 3.137907 3.489940 3.338732 2.772488 4.011289 19 H 3.327309 3.340474 2.749224 2.795967 4.341925 20 H 4.216937 4.558955 4.357970 3.818584 5.033471 21 C 2.772437 2.930100 3.337968 3.137503 3.424149 22 H 2.797132 2.398156 2.748603 3.327439 3.505025 23 H 3.818198 3.931537 4.357504 4.216430 4.342854 6 7 8 9 10 6 H 0.000000 7 H 1.861104 0.000000 8 H 3.958568 3.785850 0.000000 9 O 2.082846 2.076565 2.060170 0.000000 10 C 3.823558 4.697112 3.640011 3.771737 0.000000 11 H 4.231551 4.970512 4.425019 4.458449 1.089586 12 C 3.825864 4.699384 2.361381 2.815210 2.709734 13 H 4.234995 4.973859 2.412759 2.929115 3.788069 14 C 4.807718 5.518235 3.363592 4.193775 1.390724 15 H 5.763950 6.315209 4.015406 5.094918 2.161921 16 C 4.808470 5.518964 2.707318 3.783617 2.396778 17 H 5.765090 6.316337 3.008411 4.488855 3.382028 18 C 3.023050 4.414414 3.422634 2.930045 2.539330 19 H 2.272856 3.747690 3.502265 2.396971 3.305335 20 H 3.888973 5.418204 4.341720 3.931519 3.275471 21 C 3.022048 4.413748 4.010101 3.488853 1.507464 22 H 2.271278 3.747269 4.341495 3.339464 2.153902 23 H 3.888453 5.417835 5.031995 4.558091 2.129599 11 12 13 14 15 11 H 0.000000 12 C 3.788163 0.000000 13 H 4.857538 1.089574 0.000000 14 C 2.160501 2.396835 3.390981 0.000000 15 H 2.508271 3.382090 4.291575 1.085341 0.000000 16 C 3.390981 1.390596 2.160383 1.406317 2.165387 17 H 4.291572 2.161791 2.508114 2.165331 2.496444 18 C 3.510394 1.507422 2.199444 2.912466 3.992621 19 H 4.168665 2.153859 2.471607 3.845432 4.928948 20 H 4.215655 2.129659 2.582914 3.487939 4.503406 21 C 2.199430 2.539247 3.510380 2.512822 3.477423 22 H 2.471460 3.305958 4.169365 3.394939 4.301554 23 H 2.582954 3.274610 4.214985 2.990940 3.816714 16 17 18 19 20 16 C 0.000000 17 H 1.085361 0.000000 18 C 2.512977 3.477626 0.000000 19 H 3.394737 4.301439 1.108621 0.000000 20 H 2.991981 3.817885 1.110119 1.769196 0.000000 21 C 2.912222 3.992392 1.540964 2.192017 2.180101 22 H 3.845697 4.929251 2.192002 2.320560 2.903355 23 H 3.486776 4.502164 2.180088 2.904077 2.284568 21 22 23 21 C 0.000000 22 H 1.108590 0.000000 23 H 1.110129 1.769215 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 -0.628442 0.701446 -0.995381 2 8 0 -1.697571 1.164972 -0.197224 3 6 0 -2.361674 -0.000808 0.358875 4 6 0 -0.628353 -0.699391 -0.997082 5 1 0 -0.368669 1.418374 -1.750940 6 1 0 -2.219368 -0.002026 1.447181 7 1 0 -3.403415 -0.000656 0.011305 8 1 0 -0.367245 -1.414958 -1.753370 9 8 0 -1.697075 -1.165103 -0.199850 10 6 0 1.092918 1.354876 0.102869 11 1 0 0.932913 2.428798 0.011827 12 6 0 1.095765 -1.354854 0.099226 13 1 0 0.937514 -2.428733 0.004832 14 6 0 2.022846 0.705218 -0.701674 15 1 0 2.616884 1.251877 -1.427104 16 6 0 2.024025 -0.701097 -0.703702 17 1 0 2.618967 -1.244564 -1.430819 18 6 0 0.703757 -0.772724 1.433308 19 1 0 -0.287639 -1.163562 1.738954 20 1 0 1.422133 -1.145240 2.193264 21 6 0 0.702846 0.768238 1.435591 22 1 0 -0.288662 1.156994 1.743410 23 1 0 1.421626 1.139327 2.195877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999844 1.0977031 1.0230904 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3577506360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Exo\MOsExoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002295 -0.000217 -0.000852 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543297974212E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9999 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 -0.000050743 -0.000090635 -0.000029795 2 8 -0.000015132 0.000000411 -0.000008047 3 6 0.000009390 0.000001012 0.000013632 4 6 -0.000053670 0.000087177 -0.000042806 5 1 0.000008656 -0.000003018 0.000020219 6 1 -0.000000345 0.000000710 -0.000004073 7 1 -0.000001073 -0.000000723 0.000002498 8 1 -0.000008258 0.000008472 0.000008465 9 8 0.000016383 -0.000006132 -0.000011317 10 6 0.000152248 -0.000017107 -0.000005240 11 1 -0.000013606 -0.000001103 -0.000007846 12 6 0.000109618 0.000008152 0.000038005 13 1 -0.000021336 0.000012952 -0.000007875 14 6 -0.000076232 0.000108173 0.000040741 15 1 -0.000001698 0.000001339 0.000002245 16 6 -0.000031820 -0.000103050 0.000040575 17 1 -0.000000639 -0.000003463 -0.000000361 18 6 -0.000009927 -0.000001538 -0.000023598 19 1 0.000004140 -0.000001599 -0.000002270 20 1 0.000004755 0.000000679 -0.000005628 21 6 -0.000022852 -0.000001963 -0.000014021 22 1 0.000000956 0.000001220 0.000000514 23 1 0.000001186 0.000000034 -0.000004018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152248 RMS 0.000037616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091606 RMS 0.000014562 Search for a saddle point. Step number 19 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 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05511 0.00129 0.00319 0.00446 0.00491 Eigenvalues --- 0.01078 0.01436 0.01730 0.01816 0.02180 Eigenvalues --- 0.02338 0.02465 0.02825 0.03000 0.03137 Eigenvalues --- 0.03362 0.03655 0.03915 0.04159 0.04339 Eigenvalues --- 0.04741 0.05656 0.05727 0.06182 0.06480 Eigenvalues --- 0.06736 0.06817 0.07020 0.07116 0.07713 Eigenvalues --- 0.08606 0.08853 0.09022 0.09318 0.10042 Eigenvalues --- 0.10093 0.10392 0.12394 0.14813 0.19361 Eigenvalues --- 0.23573 0.24131 0.24329 0.25133 0.25253 Eigenvalues --- 0.25281 0.25840 0.26172 0.26298 0.26771 Eigenvalues --- 0.26903 0.27527 0.28884 0.31579 0.31829 Eigenvalues --- 0.31949 0.32980 0.33501 0.34687 0.41121 Eigenvalues --- 0.43140 0.46526 0.62352 Eigenvectors required to have negative eigenvalues: R11 R4 D4 D10 D29 1 -0.53172 -0.51947 -0.20753 -0.16119 0.15934 D8 A18 D69 D59 D44 1 0.14510 0.13980 0.13785 -0.13706 0.13234 RFO step: Lambda0=1.728085413D-07 Lambda=-2.75799606D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068104 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66910 0.00001 0.00000 -0.00011 -0.00011 2.66899 R2 2.64720 -0.00007 0.00000 0.00000 0.00000 2.64720 R3 2.02856 -0.00001 0.00000 -0.00008 -0.00008 2.02848 R4 4.05134 0.00006 0.00000 0.00182 0.00182 4.05315 R5 2.74454 -0.00001 0.00000 0.00006 0.00006 2.74460 R6 2.07411 0.00000 0.00000 -0.00001 -0.00001 2.07410 R7 2.07529 0.00000 0.00000 0.00000 0.00000 2.07528 R8 2.74463 0.00000 0.00000 -0.00004 -0.00004 2.74458 R9 2.02843 -0.00001 0.00000 0.00006 0.00006 2.02849 R10 2.66889 -0.00001 0.00000 0.00016 0.00016 2.66905 R11 4.05482 0.00006 0.00000 -0.00256 -0.00256 4.05225 R12 2.05902 0.00000 0.00000 -0.00002 -0.00002 2.05900 R13 2.62809 -0.00009 0.00000 -0.00032 -0.00032 2.62777 R14 2.84869 -0.00001 0.00000 -0.00005 -0.00005 2.84864 R15 2.05900 -0.00001 0.00000 0.00001 0.00001 2.05901 R16 2.62785 -0.00006 0.00000 0.00016 0.00016 2.62801 R17 2.84861 -0.00003 0.00000 0.00004 0.00004 2.84865 R18 2.05100 0.00000 0.00000 0.00003 0.00003 2.05103 R19 2.65755 0.00007 0.00000 0.00001 0.00001 2.65757 R20 2.05104 0.00000 0.00000 -0.00003 -0.00003 2.05101 R21 2.09499 0.00000 0.00000 -0.00005 -0.00005 2.09494 R22 2.09782 0.00000 0.00000 0.00002 0.00002 2.09784 R23 2.91200 0.00000 0.00000 0.00001 0.00001 2.91201 R24 2.09493 0.00000 0.00000 0.00002 0.00002 2.09495 R25 2.09784 0.00000 0.00000 -0.00001 -0.00001 2.09783 A1 1.90595 0.00000 0.00000 0.00008 0.00008 1.90603 A2 1.94093 0.00000 0.00000 0.00010 0.00010 1.94103 A3 1.79083 0.00000 0.00000 0.00030 0.00030 1.79113 A4 2.30096 0.00000 0.00000 0.00031 0.00031 2.30126 A5 1.88111 0.00001 0.00000 -0.00025 -0.00025 1.88086 A6 1.53349 -0.00001 0.00000 -0.00081 -0.00081 1.53268 A7 1.87452 0.00000 0.00000 0.00000 0.00000 1.87451 A8 1.89787 0.00000 0.00000 -0.00001 -0.00001 1.89785 A9 1.88858 0.00000 0.00000 -0.00002 -0.00002 1.88855 A10 1.86182 -0.00001 0.00000 -0.00001 -0.00001 1.86180 A11 2.02285 0.00000 0.00000 -0.00001 -0.00001 2.02283 A12 1.89782 0.00001 0.00000 0.00006 0.00006 1.89788 A13 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A14 2.30165 0.00000 0.00000 -0.00052 -0.00053 2.30113 A15 1.90606 0.00001 0.00000 -0.00009 -0.00009 1.90597 A16 1.88063 0.00000 0.00000 0.00028 0.00028 1.88091 A17 1.94118 -0.00001 0.00000 -0.00024 -0.00024 1.94094 A18 1.53167 0.00001 0.00000 0.00136 0.00136 1.53304 A19 1.79147 -0.00001 0.00000 -0.00026 -0.00026 1.79122 A20 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A21 1.71095 0.00000 0.00000 -0.00005 -0.00005 1.71090 A22 1.66911 0.00001 0.00000 -0.00018 -0.00018 1.66892 A23 1.69765 -0.00002 0.00000 -0.00070 -0.00070 1.69695 A24 2.10630 0.00000 0.00000 0.00007 0.00007 2.10637 A25 2.00362 0.00000 0.00000 0.00012 0.00012 2.00373 A26 2.09750 0.00000 0.00000 0.00020 0.00020 2.09769 A27 1.71137 -0.00001 0.00000 -0.00048 -0.00048 1.71089 A28 1.66870 0.00000 0.00000 0.00039 0.00039 1.66909 A29 1.69638 -0.00001 0.00000 0.00083 0.00083 1.69721 A30 2.10631 0.00000 0.00000 0.00010 0.00010 2.10641 A31 2.00371 0.00000 0.00000 -0.00008 -0.00008 2.00363 A32 2.09791 0.00000 0.00000 -0.00032 -0.00032 2.09759 A33 2.11456 0.00000 0.00000 -0.00004 -0.00004 2.11452 A34 2.05842 0.00000 0.00000 0.00016 0.00016 2.05858 A35 2.09700 0.00000 0.00000 -0.00007 -0.00007 2.09693 A36 2.05865 0.00000 0.00000 -0.00019 -0.00019 2.05846 A37 2.11451 0.00000 0.00000 0.00006 0.00006 2.11457 A38 2.09688 0.00000 0.00000 0.00010 0.00010 2.09698 A39 1.91815 0.00000 0.00000 0.00006 0.00006 1.91820 A40 1.88387 0.00000 0.00000 -0.00013 -0.00013 1.88374 A41 1.96887 0.00000 0.00000 0.00001 0.00001 1.96887 A42 1.84591 0.00000 0.00000 0.00005 0.00005 1.84596 A43 1.93008 0.00000 0.00000 0.00007 0.00007 1.93015 A44 1.91233 0.00000 0.00000 -0.00005 -0.00005 1.91228 A45 1.96892 0.00000 0.00000 -0.00006 -0.00006 1.96886 A46 1.91819 0.00000 0.00000 -0.00002 -0.00002 1.91817 A47 1.88373 0.00000 0.00000 0.00006 0.00006 1.88379 A48 1.93009 0.00000 0.00000 0.00005 0.00005 1.93014 A49 1.91230 0.00000 0.00000 -0.00002 -0.00002 1.91229 A50 1.84596 0.00000 0.00000 -0.00001 -0.00001 1.84595 D1 0.03587 0.00001 0.00000 -0.00012 -0.00012 0.03575 D2 2.71005 0.00001 0.00000 0.00073 0.00073 2.71078 D3 -1.95654 0.00000 0.00000 -0.00001 -0.00001 -1.95655 D4 2.54450 0.00000 0.00000 -0.00127 -0.00127 2.54323 D5 -0.00028 -0.00001 0.00000 0.00049 0.00049 0.00021 D6 -1.93392 0.00001 0.00000 0.00069 0.00069 -1.93322 D7 0.00188 0.00000 0.00000 -0.00227 -0.00227 -0.00038 D8 -2.54289 -0.00001 0.00000 -0.00050 -0.00050 -2.54340 D9 1.80666 0.00000 0.00000 -0.00030 -0.00030 1.80635 D10 -1.80562 0.00000 0.00000 -0.00101 -0.00101 -1.80663 D11 1.93279 0.00000 0.00000 0.00075 0.00075 1.93354 D12 -0.00085 0.00001 0.00000 0.00096 0.00096 0.00011 D13 -1.12359 0.00000 0.00000 -0.00074 -0.00074 -1.12433 D14 3.02815 0.00000 0.00000 -0.00076 -0.00076 3.02739 D15 0.90840 0.00000 0.00000 -0.00079 -0.00079 0.90761 D16 -3.13408 0.00000 0.00000 -0.00087 -0.00087 -3.13494 D17 1.01766 0.00000 0.00000 -0.00089 -0.00089 1.01677 D18 -1.10209 -0.00001 0.00000 -0.00091 -0.00091 -1.10300 D19 0.81825 0.00000 0.00000 -0.00080 -0.00081 0.81745 D20 -1.31320 0.00000 0.00000 -0.00082 -0.00082 -1.31402 D21 2.85024 0.00000 0.00000 -0.00085 -0.00085 2.84939 D22 1.98749 0.00000 0.00000 -0.00023 -0.00023 1.98726 D23 -2.08494 0.00000 0.00000 -0.00027 -0.00027 -2.08521 D24 -0.05648 -0.00001 0.00000 -0.00028 -0.00028 -0.05676 D25 0.05632 0.00000 0.00000 0.00057 0.00057 0.05689 D26 -1.98768 0.00000 0.00000 0.00057 0.00057 -1.98712 D27 2.08480 0.00000 0.00000 0.00054 0.00054 2.08534 D28 -0.03543 0.00000 0.00000 -0.00066 -0.00066 -0.03609 D29 -2.71147 0.00000 0.00000 0.00083 0.00083 -2.71063 D30 1.95680 0.00000 0.00000 -0.00050 -0.00050 1.95630 D31 3.13561 0.00000 0.00000 -0.00091 -0.00091 3.13469 D32 -1.01612 0.00000 0.00000 -0.00082 -0.00082 -1.01694 D33 1.10372 0.00000 0.00000 -0.00092 -0.00092 1.10281 D34 -0.81683 0.00000 0.00000 -0.00086 -0.00086 -0.81769 D35 1.31463 0.00000 0.00000 -0.00077 -0.00077 1.31386 D36 -2.84871 0.00000 0.00000 -0.00086 -0.00086 -2.84957 D37 1.12488 -0.00001 0.00000 -0.00081 -0.00081 1.12408 D38 -3.02684 -0.00001 0.00000 -0.00072 -0.00072 -3.02756 D39 -0.90700 -0.00001 0.00000 -0.00081 -0.00081 -0.90781 D40 1.80761 0.00001 0.00000 0.00071 0.00071 1.80832 D41 -1.16031 0.00000 0.00000 0.00039 0.00039 -1.15992 D42 0.01321 0.00000 0.00000 0.00086 0.00086 0.01407 D43 -2.95471 0.00000 0.00000 0.00054 0.00054 -2.95416 D44 -2.69892 -0.00001 0.00000 -0.00019 -0.00019 -2.69911 D45 0.61635 -0.00001 0.00000 -0.00051 -0.00051 0.61584 D46 1.17312 0.00000 0.00000 0.00021 0.00021 1.17332 D47 -0.98961 0.00000 0.00000 0.00020 0.00020 -0.98941 D48 -2.99482 0.00000 0.00000 0.00019 0.00019 -2.99463 D49 2.95964 -0.00001 0.00000 -0.00017 -0.00017 2.95947 D50 0.79691 -0.00001 0.00000 -0.00017 -0.00017 0.79674 D51 -1.20829 -0.00001 0.00000 -0.00019 -0.00019 -1.20848 D52 -0.58744 0.00000 0.00000 0.00081 0.00081 -0.58663 D53 -2.75017 0.00000 0.00000 0.00081 0.00081 -2.74936 D54 1.52781 0.00000 0.00000 0.00080 0.00080 1.52861 D55 1.15979 -0.00001 0.00000 0.00024 0.00024 1.16004 D56 -1.80850 0.00000 0.00000 0.00043 0.00043 -1.80808 D57 2.95443 -0.00001 0.00000 -0.00006 -0.00006 2.95437 D58 -0.01387 -0.00001 0.00000 0.00012 0.00012 -0.01374 D59 -0.61521 0.00000 0.00000 -0.00090 -0.00090 -0.61611 D60 2.69968 0.00001 0.00000 -0.00072 -0.00072 2.69896 D61 0.98900 0.00000 0.00000 0.00042 0.00042 0.98942 D62 2.99420 0.00000 0.00000 0.00043 0.00043 2.99463 D63 -1.17364 0.00000 0.00000 0.00028 0.00028 -1.17336 D64 -0.79737 0.00001 0.00000 0.00056 0.00056 -0.79681 D65 1.20782 0.00001 0.00000 0.00058 0.00058 1.20840 D66 -2.96002 0.00001 0.00000 0.00042 0.00042 -2.95959 D67 2.74840 0.00000 0.00000 0.00131 0.00131 2.74970 D68 -1.52960 0.00000 0.00000 0.00132 0.00132 -1.52827 D69 0.58575 0.00000 0.00000 0.00117 0.00117 0.58692 D70 -0.00047 0.00000 0.00000 0.00060 0.00060 0.00013 D71 2.96965 0.00000 0.00000 0.00042 0.00042 2.97007 D72 -2.97020 0.00000 0.00000 0.00028 0.00028 -2.96992 D73 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 D74 0.00093 0.00000 0.00000 -0.00109 -0.00109 -0.00016 D75 2.15709 0.00000 0.00000 -0.00113 -0.00113 2.15596 D76 -2.09800 0.00000 0.00000 -0.00112 -0.00112 -2.09912 D77 -2.15512 0.00000 0.00000 -0.00122 -0.00122 -2.15634 D78 0.00104 0.00000 0.00000 -0.00126 -0.00126 -0.00022 D79 2.02913 0.00000 0.00000 -0.00125 -0.00125 2.02788 D80 2.10003 0.00000 0.00000 -0.00129 -0.00129 2.09874 D81 -2.02700 0.00000 0.00000 -0.00133 -0.00133 -2.02833 D82 0.00109 0.00000 0.00000 -0.00132 -0.00132 -0.00023 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003378 0.001800 NO RMS Displacement 0.000681 0.001200 YES Predicted change in Energy=-5.149121D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560932 1.574546 -0.032738 2 8 0 -2.619336 2.018474 0.790359 3 6 0 -3.264100 0.839875 1.342259 4 6 0 -1.549470 0.173908 -0.053373 5 1 0 -1.319830 2.303876 -0.782532 6 1 0 -3.102257 0.825120 2.427725 7 1 0 -4.311891 0.836264 1.013398 8 1 0 -1.296908 -0.528871 -0.824457 9 8 0 -2.600490 -0.311266 0.755850 10 6 0 0.175551 2.227422 1.043694 11 1 0 0.005866 3.301138 0.969381 12 6 0 0.197191 -0.481859 1.003712 13 1 0 0.044882 -1.555545 0.897937 14 6 0 1.095538 1.595287 0.214432 15 1 0 1.672866 2.155836 -0.513910 16 6 0 1.106900 0.189163 0.193678 17 1 0 1.693022 -0.340291 -0.550710 18 6 0 -0.174811 0.079706 2.352281 19 1 0 -1.157424 -0.322824 2.670742 20 1 0 0.560230 -0.297110 3.093976 21 6 0 -0.187238 1.620458 2.374987 22 1 0 -1.176218 1.997526 2.704724 23 1 0 0.541633 1.987066 3.127797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412367 0.000000 3 C 2.308926 1.452380 0.000000 4 C 1.400837 2.293233 2.308951 0.000000 5 H 1.073427 2.060136 3.230824 2.263001 0.000000 6 H 2.998533 2.082852 1.097565 2.998511 3.958475 7 H 3.034343 2.076562 1.098193 3.034417 3.785721 8 H 2.262939 3.293238 3.230784 1.073432 2.833151 9 O 2.293215 2.330071 1.452371 1.412401 3.293278 10 C 2.144837 2.814113 3.720971 2.897615 2.361591 11 H 2.537758 2.927279 4.109687 3.639322 2.412716 12 C 2.897245 3.772268 3.720502 2.144361 3.640377 13 H 3.638992 4.459063 4.109115 2.537313 4.425104 14 C 2.668025 3.782998 4.566080 3.014649 2.707404 15 H 3.320674 4.488094 5.436060 3.810982 3.008372 16 C 3.014611 4.193715 4.565995 2.667878 3.363631 17 H 3.810920 5.094965 5.435916 3.320467 4.015300 18 C 3.137546 3.489144 3.337920 2.772315 4.010618 19 H 3.327407 3.339866 2.748604 2.796649 4.341778 20 H 4.216487 4.558313 4.357379 3.818180 5.032601 21 C 2.772415 2.929943 3.338101 3.137692 3.423412 22 H 2.796536 2.397461 2.748767 3.327461 3.503631 23 H 3.818369 3.931454 4.357500 4.216645 4.342360 6 7 8 9 10 6 H 0.000000 7 H 1.861091 0.000000 8 H 3.958442 3.785687 0.000000 9 O 2.082861 2.076548 2.060108 0.000000 10 C 3.824398 4.698231 3.640780 3.772823 0.000000 11 H 4.232949 4.971978 4.425386 4.459613 1.089578 12 C 3.823920 4.697804 2.361513 2.813815 2.709663 13 H 4.232293 4.971475 2.412696 2.926844 3.788029 14 C 4.807631 5.518583 3.363798 4.193889 1.390556 15 H 5.764185 6.315953 4.015427 5.095140 2.161760 16 C 4.807537 5.518512 2.707484 3.783016 2.396755 17 H 5.764023 6.315829 3.008352 4.488004 3.382010 18 C 3.021800 4.413663 3.423613 2.930080 2.539260 19 H 2.271389 3.747124 3.504044 2.397788 3.305733 20 H 3.888072 5.417647 4.342440 3.931563 3.274889 21 C 3.022033 4.413802 4.010913 3.489548 1.507436 22 H 2.271760 3.747206 4.341931 3.340237 2.153869 23 H 3.888208 5.417724 5.032940 4.558663 2.129619 11 12 13 14 15 11 H 0.000000 12 C 3.787988 0.000000 13 H 4.857365 1.089581 0.000000 14 C 2.160384 2.396775 3.390988 0.000000 15 H 2.508139 3.382045 4.291619 1.085359 0.000000 16 C 3.390925 1.390682 2.160525 1.406323 2.165363 17 H 4.291523 2.161892 2.508343 2.165385 2.496479 18 C 3.510368 1.507441 2.199415 2.912246 3.992402 19 H 4.169050 2.153895 2.471433 3.845576 4.929129 20 H 4.215283 2.129585 2.582988 3.487047 4.502415 21 C 2.199478 2.539275 3.510349 2.512796 3.477404 22 H 2.471465 3.305608 4.168918 3.394735 4.301389 23 H 2.583136 3.275053 4.215345 2.991321 3.817093 16 17 18 19 20 16 C 0.000000 17 H 1.085345 0.000000 18 C 2.512833 3.477434 0.000000 19 H 3.394870 4.301523 1.108592 0.000000 20 H 2.991159 3.816912 1.110129 1.769216 0.000000 21 C 2.912301 3.992444 1.540970 2.192049 2.180073 22 H 3.845537 4.929074 2.192047 2.320676 2.903812 23 H 3.487267 4.502633 2.180079 2.903669 2.284502 21 22 23 21 C 0.000000 22 H 1.108598 0.000000 23 H 1.110125 1.769213 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 -0.628262 0.700083 -0.996508 2 8 0 -1.697126 1.165085 -0.198959 3 6 0 -2.361462 0.000301 0.359021 4 6 0 -0.628344 -0.700754 -0.995999 5 1 0 -0.367858 1.416002 -1.752745 6 1 0 -2.218810 0.000599 1.447276 7 1 0 -3.403318 0.000354 0.011797 8 1 0 -0.368281 -1.417148 -1.751911 9 8 0 -1.697478 -1.164986 -0.198304 10 6 0 1.094564 1.354812 0.100546 11 1 0 0.935340 2.428644 0.007207 12 6 0 1.093876 -1.354850 0.101453 13 1 0 0.934326 -2.428720 0.009065 14 6 0 2.023546 0.702678 -0.702797 15 1 0 2.618301 1.247395 -1.429126 16 6 0 2.023320 -0.703645 -0.702326 17 1 0 2.617884 -1.249083 -1.428250 18 6 0 0.703069 -0.769950 1.434697 19 1 0 -0.288364 -1.159522 1.741736 20 1 0 1.421761 -1.141567 2.194808 21 6 0 0.703341 0.771020 1.434147 22 1 0 -0.288030 1.161154 1.740693 23 1 0 1.421988 1.142935 2.194150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000364 1.0977833 1.0231595 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3634550469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Exo\MOsExoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000896 0.000007 0.000255 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300272756E-02 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9999 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 -0.000027960 -0.000021345 -0.000016108 2 8 -0.000000350 -0.000002563 -0.000009626 3 6 0.000004444 -0.000002036 0.000002814 4 6 -0.000029854 0.000030006 -0.000014478 5 1 0.000003129 -0.000002493 0.000010110 6 1 0.000000751 0.000000131 -0.000000691 7 1 -0.000000149 -0.000000074 0.000001212 8 1 0.000005621 -0.000001927 0.000005978 9 8 0.000002095 0.000002391 -0.000000004 10 6 -0.000007989 0.000031982 0.000057663 11 1 -0.000004671 -0.000000513 0.000004915 12 6 0.000056177 0.000006268 -0.000000247 13 1 0.000000191 0.000002170 -0.000006480 14 6 0.000046507 0.000015318 -0.000037346 15 1 -0.000000167 -0.000000495 -0.000005244 16 6 -0.000029832 -0.000061295 0.000019015 17 1 -0.000003019 -0.000001747 0.000000233 18 6 -0.000005375 0.000004328 -0.000002963 19 1 0.000000465 0.000000506 0.000000142 20 1 -0.000000502 -0.000000322 -0.000000567 21 6 -0.000010546 0.000000978 -0.000006840 22 1 0.000000224 -0.000000353 0.000001383 23 1 0.000000811 0.000001087 -0.000002871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061295 RMS 0.000017279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055374 RMS 0.000007634 Search for a saddle point. Step number 20 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 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05520 0.00096 0.00313 0.00399 0.00511 Eigenvalues --- 0.01077 0.01421 0.01717 0.01779 0.02177 Eigenvalues --- 0.02337 0.02461 0.02822 0.03001 0.03136 Eigenvalues --- 0.03365 0.03652 0.03910 0.04156 0.04347 Eigenvalues --- 0.04743 0.05652 0.05723 0.06188 0.06479 Eigenvalues --- 0.06738 0.06817 0.07019 0.07112 0.07713 Eigenvalues --- 0.08606 0.08852 0.09022 0.09329 0.10046 Eigenvalues --- 0.10095 0.10392 0.12392 0.14814 0.19360 Eigenvalues --- 0.23574 0.24133 0.24331 0.25133 0.25253 Eigenvalues --- 0.25281 0.25840 0.26173 0.26299 0.26780 Eigenvalues --- 0.26904 0.27529 0.28885 0.31579 0.31830 Eigenvalues --- 0.31951 0.32989 0.33505 0.34697 0.41394 Eigenvalues --- 0.43142 0.46536 0.62350 Eigenvectors required to have negative eigenvalues: R4 R11 D4 D10 D29 1 -0.54253 -0.51838 -0.19936 -0.15490 0.15475 D8 D44 D59 D69 D45 1 0.15260 0.13264 -0.12956 0.12890 0.12804 RFO step: Lambda0=2.570143597D-08 Lambda=-3.77398053D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017570 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66899 -0.00001 0.00000 0.00000 0.00000 2.66899 R2 2.64720 -0.00001 0.00000 0.00006 0.00006 2.64726 R3 2.02848 -0.00001 0.00000 -0.00002 -0.00002 2.02847 R4 4.05315 0.00003 0.00000 -0.00045 -0.00045 4.05271 R5 2.74460 0.00000 0.00000 -0.00001 -0.00001 2.74459 R6 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R7 2.07528 0.00000 0.00000 -0.00001 -0.00001 2.07528 R8 2.74458 -0.00001 0.00000 0.00000 0.00000 2.74458 R9 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R10 2.66905 0.00000 0.00000 -0.00002 -0.00002 2.66903 R11 4.05225 0.00003 0.00000 -0.00008 -0.00008 4.05217 R12 2.05900 0.00000 0.00000 -0.00001 -0.00001 2.05900 R13 2.62777 0.00006 0.00000 0.00023 0.00023 2.62800 R14 2.84864 -0.00001 0.00000 -0.00002 -0.00002 2.84862 R15 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R16 2.62801 -0.00004 0.00000 -0.00003 -0.00003 2.62798 R17 2.84865 0.00000 0.00000 -0.00001 -0.00001 2.84864 R18 2.05103 0.00000 0.00000 -0.00002 -0.00002 2.05101 R19 2.65757 0.00004 0.00000 0.00001 0.00001 2.65757 R20 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R21 2.09494 0.00000 0.00000 0.00000 0.00000 2.09493 R22 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R23 2.91201 0.00000 0.00000 -0.00001 -0.00001 2.91200 R24 2.09495 0.00000 0.00000 0.00000 0.00000 2.09494 R25 2.09783 0.00000 0.00000 0.00001 0.00001 2.09784 A1 1.90603 0.00000 0.00000 -0.00004 -0.00004 1.90598 A2 1.94103 0.00000 0.00000 -0.00006 -0.00006 1.94097 A3 1.79113 0.00000 0.00000 0.00015 0.00015 1.79128 A4 2.30126 0.00000 0.00000 -0.00005 -0.00005 2.30122 A5 1.88086 0.00000 0.00000 -0.00001 -0.00001 1.88085 A6 1.53268 0.00000 0.00000 0.00014 0.00014 1.53282 A7 1.87451 0.00000 0.00000 0.00002 0.00002 1.87453 A8 1.89785 0.00000 0.00000 0.00003 0.00003 1.89788 A9 1.88855 0.00000 0.00000 -0.00001 -0.00001 1.88854 A10 1.86180 0.00000 0.00000 -0.00002 -0.00002 1.86178 A11 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A12 1.89788 0.00000 0.00000 0.00001 0.00001 1.89788 A13 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A14 2.30113 0.00000 0.00000 0.00000 0.00000 2.30113 A15 1.90597 0.00000 0.00000 0.00000 0.00000 1.90597 A16 1.88091 0.00000 0.00000 0.00001 0.00001 1.88093 A17 1.94094 0.00000 0.00000 -0.00001 -0.00001 1.94093 A18 1.53304 -0.00001 0.00000 -0.00003 -0.00003 1.53300 A19 1.79122 0.00000 0.00000 0.00004 0.00004 1.79126 A20 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A21 1.71090 0.00000 0.00000 0.00005 0.00005 1.71096 A22 1.66892 0.00000 0.00000 0.00005 0.00005 1.66897 A23 1.69695 0.00000 0.00000 0.00009 0.00009 1.69704 A24 2.10637 0.00000 0.00000 -0.00001 -0.00001 2.10636 A25 2.00373 0.00000 0.00000 -0.00006 -0.00006 2.00367 A26 2.09769 0.00000 0.00000 -0.00001 -0.00001 2.09769 A27 1.71089 0.00000 0.00000 -0.00003 -0.00003 1.71086 A28 1.66909 0.00001 0.00000 -0.00003 -0.00003 1.66906 A29 1.69721 -0.00001 0.00000 0.00000 0.00000 1.69721 A30 2.10641 -0.00001 0.00000 -0.00005 -0.00005 2.10636 A31 2.00363 0.00000 0.00000 0.00004 0.00004 2.00367 A32 2.09759 0.00001 0.00000 0.00003 0.00003 2.09762 A33 2.11452 0.00001 0.00000 0.00001 0.00001 2.11453 A34 2.05858 -0.00002 0.00000 -0.00009 -0.00009 2.05849 A35 2.09693 0.00001 0.00000 0.00006 0.00006 2.09699 A36 2.05846 0.00001 0.00000 0.00002 0.00002 2.05848 A37 2.11457 -0.00001 0.00000 -0.00003 -0.00003 2.11454 A38 2.09698 0.00000 0.00000 0.00002 0.00002 2.09700 A39 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A40 1.88374 0.00000 0.00000 0.00000 0.00000 1.88373 A41 1.96887 0.00001 0.00000 -0.00001 -0.00001 1.96886 A42 1.84596 0.00000 0.00000 0.00000 0.00000 1.84596 A43 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 A44 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A45 1.96886 0.00000 0.00000 -0.00001 -0.00001 1.96885 A46 1.91817 0.00000 0.00000 0.00003 0.00003 1.91820 A47 1.88379 0.00000 0.00000 -0.00003 -0.00003 1.88377 A48 1.93014 0.00000 0.00000 0.00002 0.00002 1.93016 A49 1.91229 0.00000 0.00000 0.00000 0.00000 1.91229 A50 1.84595 0.00000 0.00000 -0.00002 -0.00002 1.84593 D1 0.03575 0.00000 0.00000 0.00055 0.00055 0.03630 D2 2.71078 0.00001 0.00000 0.00031 0.00031 2.71109 D3 -1.95655 0.00000 0.00000 0.00050 0.00050 -1.95605 D4 2.54323 0.00000 0.00000 -0.00022 -0.00022 2.54300 D5 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00001 D6 -1.93322 0.00000 0.00000 -0.00026 -0.00026 -1.93349 D7 -0.00038 0.00000 0.00000 0.00010 0.00010 -0.00028 D8 -2.54340 0.00000 0.00000 0.00012 0.00012 -2.54328 D9 1.80635 0.00000 0.00000 0.00006 0.00006 1.80642 D10 -1.80663 0.00000 0.00000 -0.00007 -0.00007 -1.80670 D11 1.93354 0.00000 0.00000 -0.00005 -0.00005 1.93349 D12 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D13 -1.12433 0.00000 0.00000 0.00014 0.00014 -1.12418 D14 3.02739 0.00000 0.00000 0.00013 0.00013 3.02752 D15 0.90761 0.00000 0.00000 0.00011 0.00011 0.90772 D16 -3.13494 0.00000 0.00000 0.00013 0.00013 -3.13482 D17 1.01677 0.00000 0.00000 0.00011 0.00011 1.01688 D18 -1.10300 0.00000 0.00000 0.00009 0.00009 -1.10291 D19 0.81745 0.00000 0.00000 0.00012 0.00012 0.81757 D20 -1.31402 0.00000 0.00000 0.00011 0.00011 -1.31392 D21 2.84939 0.00000 0.00000 0.00008 0.00008 2.84947 D22 1.98726 0.00000 0.00000 -0.00067 -0.00067 1.98659 D23 -2.08521 0.00000 0.00000 -0.00066 -0.00066 -2.08587 D24 -0.05676 0.00000 0.00000 -0.00068 -0.00068 -0.05744 D25 0.05689 0.00000 0.00000 0.00056 0.00056 0.05744 D26 -1.98712 0.00000 0.00000 0.00053 0.00053 -1.98658 D27 2.08534 0.00000 0.00000 0.00053 0.00053 2.08587 D28 -0.03609 0.00000 0.00000 -0.00023 -0.00023 -0.03631 D29 -2.71063 0.00000 0.00000 -0.00021 -0.00021 -2.71085 D30 1.95630 0.00000 0.00000 -0.00019 -0.00019 1.95611 D31 3.13469 0.00000 0.00000 0.00011 0.00011 3.13480 D32 -1.01694 -0.00001 0.00000 0.00004 0.00004 -1.01690 D33 1.10281 0.00000 0.00000 0.00007 0.00007 1.10288 D34 -0.81769 0.00000 0.00000 0.00010 0.00010 -0.81759 D35 1.31386 -0.00001 0.00000 0.00003 0.00003 1.31389 D36 -2.84957 0.00000 0.00000 0.00006 0.00006 -2.84951 D37 1.12408 0.00000 0.00000 0.00008 0.00008 1.12416 D38 -3.02756 -0.00001 0.00000 0.00001 0.00001 -3.02755 D39 -0.90781 0.00000 0.00000 0.00004 0.00004 -0.90777 D40 1.80832 0.00000 0.00000 -0.00010 -0.00010 1.80822 D41 -1.15992 0.00000 0.00000 0.00001 0.00001 -1.15991 D42 0.01407 0.00000 0.00000 -0.00019 -0.00019 0.01388 D43 -2.95416 0.00000 0.00000 -0.00008 -0.00008 -2.95424 D44 -2.69911 -0.00001 0.00000 0.00003 0.00003 -2.69908 D45 0.61584 0.00000 0.00000 0.00014 0.00014 0.61598 D46 1.17332 0.00000 0.00000 0.00008 0.00008 1.17340 D47 -0.98941 0.00000 0.00000 0.00004 0.00004 -0.98937 D48 -2.99463 0.00000 0.00000 0.00006 0.00006 -2.99457 D49 2.95947 0.00000 0.00000 0.00016 0.00016 2.95964 D50 0.79674 0.00000 0.00000 0.00012 0.00012 0.79686 D51 -1.20848 0.00000 0.00000 0.00015 0.00015 -1.20833 D52 -0.58663 0.00000 0.00000 -0.00003 -0.00003 -0.58667 D53 -2.74936 0.00000 0.00000 -0.00007 -0.00007 -2.74944 D54 1.52861 0.00000 0.00000 -0.00005 -0.00005 1.52855 D55 1.16004 0.00000 0.00000 0.00002 0.00002 1.16005 D56 -1.80808 0.00000 0.00000 0.00000 0.00000 -1.80808 D57 2.95437 0.00000 0.00000 -0.00005 -0.00005 2.95432 D58 -0.01374 0.00000 0.00000 -0.00006 -0.00006 -0.01381 D59 -0.61611 0.00001 0.00000 0.00002 0.00002 -0.61609 D60 2.69896 0.00000 0.00000 0.00000 0.00000 2.69896 D61 0.98942 0.00000 0.00000 0.00014 0.00014 0.98956 D62 2.99463 0.00000 0.00000 0.00013 0.00013 2.99476 D63 -1.17336 0.00000 0.00000 0.00012 0.00012 -1.17324 D64 -0.79681 0.00000 0.00000 0.00016 0.00016 -0.79666 D65 1.20840 0.00000 0.00000 0.00016 0.00016 1.20855 D66 -2.95959 0.00000 0.00000 0.00015 0.00015 -2.95945 D67 2.74970 0.00000 0.00000 0.00012 0.00012 2.74982 D68 -1.52827 0.00000 0.00000 0.00011 0.00011 -1.52816 D69 0.58692 0.00000 0.00000 0.00011 0.00011 0.58703 D70 0.00013 0.00000 0.00000 -0.00014 -0.00014 0.00000 D71 2.97007 0.00000 0.00000 -0.00013 -0.00013 2.96994 D72 -2.96992 0.00000 0.00000 -0.00002 -0.00002 -2.96994 D73 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D74 -0.00016 0.00000 0.00000 -0.00007 -0.00007 -0.00023 D75 2.15596 0.00000 0.00000 -0.00002 -0.00002 2.15594 D76 -2.09912 0.00000 0.00000 -0.00003 -0.00003 -2.09916 D77 -2.15634 0.00000 0.00000 -0.00007 -0.00007 -2.15641 D78 -0.00022 0.00000 0.00000 -0.00003 -0.00003 -0.00025 D79 2.02788 0.00000 0.00000 -0.00004 -0.00004 2.02784 D80 2.09874 0.00000 0.00000 -0.00008 -0.00008 2.09866 D81 -2.02833 0.00000 0.00000 -0.00003 -0.00003 -2.02836 D82 -0.00023 0.00000 0.00000 -0.00005 -0.00005 -0.00027 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001231 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-6.019113D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4124 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4008 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0734 -DE/DX = 0.0 ! ! R4 R(1,10) 2.1448 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4524 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0976 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0982 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4524 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0734 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4124 -DE/DX = 0.0 ! ! R11 R(4,12) 2.1444 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0896 -DE/DX = 0.0 ! ! R13 R(10,14) 1.3906 -DE/DX = 0.0001 ! ! R14 R(10,21) 1.5074 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0896 -DE/DX = 0.0 ! ! R16 R(12,16) 1.3907 -DE/DX = 0.0 ! ! R17 R(12,18) 1.5074 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0854 -DE/DX = 0.0 ! ! R19 R(14,16) 1.4063 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0853 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1086 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1101 -DE/DX = 0.0 ! ! R23 R(18,21) 1.541 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1086 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1101 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.2073 -DE/DX = 0.0 ! ! A2 A(2,1,5) 111.2129 -DE/DX = 0.0 ! ! A3 A(2,1,10) 102.6241 -DE/DX = 0.0 ! ! A4 A(4,1,5) 131.8527 -DE/DX = 0.0 ! ! A5 A(4,1,10) 107.7654 -DE/DX = 0.0 ! ! A6 A(5,1,10) 87.8162 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.4016 -DE/DX = 0.0 ! ! A8 A(2,3,6) 108.7389 -DE/DX = 0.0 ! ! A9 A(2,3,7) 108.2062 -DE/DX = 0.0 ! ! A10 A(2,3,9) 106.6735 -DE/DX = 0.0 ! ! A11 A(6,3,7) 115.8999 -DE/DX = 0.0 ! ! A12 A(6,3,9) 108.7403 -DE/DX = 0.0 ! ! A13 A(7,3,9) 108.2057 -DE/DX = 0.0 ! ! A14 A(1,4,8) 131.8449 -DE/DX = 0.0 ! ! A15 A(1,4,9) 109.204 -DE/DX = 0.0 ! ! A16 A(1,4,12) 107.7684 -DE/DX = 0.0 ! ! A17 A(8,4,9) 111.2077 -DE/DX = 0.0 ! ! A18 A(8,4,12) 87.8364 -DE/DX = 0.0 ! ! A19 A(9,4,12) 102.6292 -DE/DX = 0.0 ! ! A20 A(3,9,4) 107.402 -DE/DX = 0.0 ! ! A21 A(1,10,11) 98.0275 -DE/DX = 0.0 ! ! A22 A(1,10,14) 95.6222 -DE/DX = 0.0 ! ! A23 A(1,10,21) 97.228 -DE/DX = 0.0 ! ! A24 A(11,10,14) 120.6861 -DE/DX = 0.0 ! ! A25 A(11,10,21) 114.8055 -DE/DX = 0.0 ! ! A26 A(14,10,21) 120.189 -DE/DX = 0.0 ! ! A27 A(4,12,13) 98.0266 -DE/DX = 0.0 ! ! A28 A(4,12,16) 95.6317 -DE/DX = 0.0 ! ! A29 A(4,12,18) 97.2428 -DE/DX = 0.0 ! ! A30 A(13,12,16) 120.6884 -DE/DX = 0.0 ! ! A31 A(13,12,18) 114.7995 -DE/DX = 0.0 ! ! A32 A(16,12,18) 120.1829 -DE/DX = 0.0 ! ! A33 A(10,14,15) 121.1532 -DE/DX = 0.0 ! ! A34 A(10,14,16) 117.9482 -DE/DX = 0.0 ! ! A35 A(15,14,16) 120.145 -DE/DX = 0.0 ! ! A36 A(12,16,14) 117.9412 -DE/DX = 0.0 ! ! A37 A(12,16,17) 121.1561 -DE/DX = 0.0 ! ! A38 A(14,16,17) 120.148 -DE/DX = 0.0 ! ! A39 A(12,18,19) 109.9049 -DE/DX = 0.0 ! ! A40 A(12,18,20) 107.9301 -DE/DX = 0.0 ! ! A41 A(12,18,21) 112.8082 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.7656 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.5894 -DE/DX = 0.0 ! ! A44 A(20,18,21) 109.5653 -DE/DX = 0.0 ! ! A45 A(10,21,18) 112.8075 -DE/DX = 0.0 ! ! A46 A(10,21,22) 109.9028 -DE/DX = 0.0 ! ! A47 A(10,21,23) 107.9332 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.5889 -DE/DX = 0.0 ! ! A49 A(18,21,23) 109.5659 -DE/DX = 0.0 ! ! A50 A(22,21,23) 105.7653 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 2.0484 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 155.3163 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -112.1021 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) 145.7161 -DE/DX = 0.0 ! ! D5 D(2,1,4,9) 0.0121 -DE/DX = 0.0 ! ! D6 D(2,1,4,12) -110.7655 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.0219 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -145.7259 -DE/DX = 0.0 ! ! D9 D(5,1,4,12) 103.4964 -DE/DX = 0.0 ! ! D10 D(10,1,4,8) -103.5122 -DE/DX = 0.0 ! ! D11 D(10,1,4,9) 110.7838 -DE/DX = 0.0 ! ! D12 D(10,1,4,12) 0.0062 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) -64.4191 -DE/DX = 0.0 ! ! D14 D(2,1,10,14) 173.4565 -DE/DX = 0.0 ! ! D15 D(2,1,10,21) 52.0023 -DE/DX = 0.0 ! ! D16 D(4,1,10,11) -179.619 -DE/DX = 0.0 ! ! D17 D(4,1,10,14) 58.2567 -DE/DX = 0.0 ! ! D18 D(4,1,10,21) -63.1975 -DE/DX = 0.0 ! ! D19 D(5,1,10,11) 46.8364 -DE/DX = 0.0 ! ! D20 D(5,1,10,14) -75.288 -DE/DX = 0.0 ! ! D21 D(5,1,10,21) 163.2579 -DE/DX = 0.0 ! ! D22 D(1,2,3,6) 113.8615 -DE/DX = 0.0 ! ! D23 D(1,2,3,7) -119.4736 -DE/DX = 0.0 ! ! D24 D(1,2,3,9) -3.2523 -DE/DX = 0.0 ! ! D25 D(2,3,9,4) 3.2595 -DE/DX = 0.0 ! ! D26 D(6,3,9,4) -113.8533 -DE/DX = 0.0 ! ! D27 D(7,3,9,4) 119.4811 -DE/DX = 0.0 ! ! D28 D(1,4,9,3) -2.0677 -DE/DX = 0.0 ! ! D29 D(8,4,9,3) -155.3079 -DE/DX = 0.0 ! ! D30 D(12,4,9,3) 112.0875 -DE/DX = 0.0 ! ! D31 D(1,4,12,13) 179.6046 -DE/DX = 0.0 ! ! D32 D(1,4,12,16) -58.2666 -DE/DX = 0.0 ! ! D33 D(1,4,12,18) 63.1862 -DE/DX = 0.0 ! ! D34 D(8,4,12,13) -46.8502 -DE/DX = 0.0 ! ! D35 D(8,4,12,16) 75.2786 -DE/DX = 0.0 ! ! D36 D(8,4,12,18) -163.2686 -DE/DX = 0.0 ! ! D37 D(9,4,12,13) 64.4048 -DE/DX = 0.0 ! ! D38 D(9,4,12,16) -173.4664 -DE/DX = 0.0 ! ! D39 D(9,4,12,18) -52.0136 -DE/DX = 0.0 ! ! D40 D(1,10,14,15) 103.6089 -DE/DX = 0.0 ! ! D41 D(1,10,14,16) -66.4586 -DE/DX = 0.0 ! ! D42 D(11,10,14,15) 0.8064 -DE/DX = 0.0 ! ! D43 D(11,10,14,16) -169.2611 -DE/DX = 0.0 ! ! D44 D(21,10,14,15) -154.6475 -DE/DX = 0.0 ! ! D45 D(21,10,14,16) 35.285 -DE/DX = 0.0 ! ! D46 D(1,10,21,18) 67.2264 -DE/DX = 0.0 ! ! D47 D(1,10,21,22) -56.689 -DE/DX = 0.0 ! ! D48 D(1,10,21,23) -171.5794 -DE/DX = 0.0 ! ! D49 D(11,10,21,18) 169.5652 -DE/DX = 0.0 ! ! D50 D(11,10,21,22) 45.6498 -DE/DX = 0.0 ! ! D51 D(11,10,21,23) -69.2406 -DE/DX = 0.0 ! ! D52 D(14,10,21,18) -33.6115 -DE/DX = 0.0 ! ! D53 D(14,10,21,22) -157.5269 -DE/DX = 0.0 ! ! D54 D(14,10,21,23) 87.5828 -DE/DX = 0.0 ! ! D55 D(4,12,16,14) 66.4653 -DE/DX = 0.0 ! ! D56 D(4,12,16,17) -103.5953 -DE/DX = 0.0 ! ! D57 D(13,12,16,14) 169.2731 -DE/DX = 0.0 ! ! D58 D(13,12,16,17) -0.7875 -DE/DX = 0.0 ! ! D59 D(18,12,16,14) -35.3003 -DE/DX = 0.0 ! ! D60 D(18,12,16,17) 154.6391 -DE/DX = 0.0 ! ! D61 D(4,12,18,19) 56.6896 -DE/DX = 0.0 ! ! D62 D(4,12,18,20) 171.5797 -DE/DX = 0.0 ! ! D63 D(4,12,18,21) -67.2286 -DE/DX = 0.0 ! ! D64 D(13,12,18,19) -45.6541 -DE/DX = 0.0 ! ! D65 D(13,12,18,20) 69.236 -DE/DX = 0.0 ! ! D66 D(13,12,18,21) -169.5723 -DE/DX = 0.0 ! ! D67 D(16,12,18,19) 157.5463 -DE/DX = 0.0 ! ! D68 D(16,12,18,20) -87.5636 -DE/DX = 0.0 ! ! D69 D(16,12,18,21) 33.6282 -DE/DX = 0.0 ! ! D70 D(10,14,16,12) 0.0077 -DE/DX = 0.0 ! ! D71 D(10,14,16,17) 170.1724 -DE/DX = 0.0 ! ! D72 D(15,14,16,12) -170.1639 -DE/DX = 0.0 ! ! D73 D(15,14,16,17) 0.0009 -DE/DX = 0.0 ! ! D74 D(12,18,21,10) -0.009 -DE/DX = 0.0 ! ! D75 D(12,18,21,22) 123.5274 -DE/DX = 0.0 ! ! D76 D(12,18,21,23) -120.2708 -DE/DX = 0.0 ! ! D77 D(19,18,21,10) -123.549 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) -0.0126 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) 116.1892 -DE/DX = 0.0 ! ! D80 D(20,18,21,10) 120.2489 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) -116.2147 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) -0.0129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560932 1.574546 -0.032738 2 8 0 -2.619336 2.018474 0.790359 3 6 0 -3.264100 0.839875 1.342259 4 6 0 -1.549470 0.173908 -0.053373 5 1 0 -1.319830 2.303876 -0.782532 6 1 0 -3.102257 0.825120 2.427725 7 1 0 -4.311891 0.836264 1.013398 8 1 0 -1.296908 -0.528871 -0.824457 9 8 0 -2.600490 -0.311266 0.755850 10 6 0 0.175551 2.227422 1.043694 11 1 0 0.005866 3.301138 0.969381 12 6 0 0.197191 -0.481859 1.003712 13 1 0 0.044882 -1.555545 0.897937 14 6 0 1.095538 1.595287 0.214432 15 1 0 1.672866 2.155836 -0.513910 16 6 0 1.106900 0.189163 0.193678 17 1 0 1.693022 -0.340291 -0.550710 18 6 0 -0.174811 0.079706 2.352281 19 1 0 -1.157424 -0.322824 2.670742 20 1 0 0.560230 -0.297110 3.093976 21 6 0 -0.187238 1.620458 2.374987 22 1 0 -1.176218 1.997526 2.704724 23 1 0 0.541633 1.987066 3.127797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412367 0.000000 3 C 2.308926 1.452380 0.000000 4 C 1.400837 2.293233 2.308951 0.000000 5 H 1.073427 2.060136 3.230824 2.263001 0.000000 6 H 2.998533 2.082852 1.097565 2.998511 3.958475 7 H 3.034343 2.076562 1.098193 3.034417 3.785721 8 H 2.262939 3.293238 3.230784 1.073432 2.833151 9 O 2.293215 2.330071 1.452371 1.412401 3.293278 10 C 2.144837 2.814113 3.720971 2.897615 2.361591 11 H 2.537758 2.927279 4.109687 3.639322 2.412716 12 C 2.897245 3.772268 3.720502 2.144361 3.640377 13 H 3.638992 4.459063 4.109115 2.537313 4.425104 14 C 2.668025 3.782998 4.566080 3.014649 2.707404 15 H 3.320674 4.488094 5.436060 3.810982 3.008372 16 C 3.014611 4.193715 4.565995 2.667878 3.363631 17 H 3.810920 5.094965 5.435916 3.320467 4.015300 18 C 3.137546 3.489144 3.337920 2.772315 4.010618 19 H 3.327407 3.339866 2.748604 2.796649 4.341778 20 H 4.216487 4.558313 4.357379 3.818180 5.032601 21 C 2.772415 2.929943 3.338101 3.137692 3.423412 22 H 2.796536 2.397461 2.748767 3.327461 3.503631 23 H 3.818369 3.931454 4.357500 4.216645 4.342360 6 7 8 9 10 6 H 0.000000 7 H 1.861091 0.000000 8 H 3.958442 3.785687 0.000000 9 O 2.082861 2.076548 2.060108 0.000000 10 C 3.824398 4.698231 3.640780 3.772823 0.000000 11 H 4.232949 4.971978 4.425386 4.459613 1.089578 12 C 3.823920 4.697804 2.361513 2.813815 2.709663 13 H 4.232293 4.971475 2.412696 2.926844 3.788029 14 C 4.807631 5.518583 3.363798 4.193889 1.390556 15 H 5.764185 6.315953 4.015427 5.095140 2.161760 16 C 4.807537 5.518512 2.707484 3.783016 2.396755 17 H 5.764023 6.315829 3.008352 4.488004 3.382010 18 C 3.021800 4.413663 3.423613 2.930080 2.539260 19 H 2.271389 3.747124 3.504044 2.397788 3.305733 20 H 3.888072 5.417647 4.342440 3.931563 3.274889 21 C 3.022033 4.413802 4.010913 3.489548 1.507436 22 H 2.271760 3.747206 4.341931 3.340237 2.153869 23 H 3.888208 5.417724 5.032940 4.558663 2.129619 11 12 13 14 15 11 H 0.000000 12 C 3.787988 0.000000 13 H 4.857365 1.089581 0.000000 14 C 2.160384 2.396775 3.390988 0.000000 15 H 2.508139 3.382045 4.291619 1.085359 0.000000 16 C 3.390925 1.390682 2.160525 1.406323 2.165363 17 H 4.291523 2.161892 2.508343 2.165385 2.496479 18 C 3.510368 1.507441 2.199415 2.912246 3.992402 19 H 4.169050 2.153895 2.471433 3.845576 4.929129 20 H 4.215283 2.129585 2.582988 3.487047 4.502415 21 C 2.199478 2.539275 3.510349 2.512796 3.477404 22 H 2.471465 3.305608 4.168918 3.394735 4.301389 23 H 2.583136 3.275053 4.215345 2.991321 3.817093 16 17 18 19 20 16 C 0.000000 17 H 1.085345 0.000000 18 C 2.512833 3.477434 0.000000 19 H 3.394870 4.301523 1.108592 0.000000 20 H 2.991159 3.816912 1.110129 1.769216 0.000000 21 C 2.912301 3.992444 1.540970 2.192049 2.180073 22 H 3.845537 4.929074 2.192047 2.320676 2.903812 23 H 3.487267 4.502633 2.180079 2.903669 2.284502 21 22 23 21 C 0.000000 22 H 1.108598 0.000000 23 H 1.110125 1.769213 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 -0.628262 0.700083 -0.996508 2 8 0 -1.697126 1.165085 -0.198959 3 6 0 -2.361462 0.000301 0.359021 4 6 0 -0.628344 -0.700754 -0.995999 5 1 0 -0.367858 1.416002 -1.752745 6 1 0 -2.218810 0.000599 1.447276 7 1 0 -3.403318 0.000354 0.011797 8 1 0 -0.368281 -1.417148 -1.751911 9 8 0 -1.697478 -1.164986 -0.198304 10 6 0 1.094564 1.354812 0.100546 11 1 0 0.935340 2.428644 0.007207 12 6 0 1.093876 -1.354850 0.101453 13 1 0 0.934326 -2.428720 0.009065 14 6 0 2.023546 0.702678 -0.702797 15 1 0 2.618301 1.247395 -1.429126 16 6 0 2.023320 -0.703645 -0.702326 17 1 0 2.617884 -1.249083 -1.428250 18 6 0 0.703069 -0.769950 1.434697 19 1 0 -0.288364 -1.159522 1.741736 20 1 0 1.421761 -1.141567 2.194808 21 6 0 0.703341 0.771020 1.434147 22 1 0 -0.288030 1.161154 1.740693 23 1 0 1.421988 1.142935 2.194150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000364 1.0977833 1.0231595 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97185 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48979 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19414 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21393 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23073 0.23449 0.23711 0.23926 Alpha virt. eigenvalues -- 0.23991 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97185 -0.94750 1 1 C 1S 0.29182 0.07905 -0.15743 0.36398 -0.22031 2 1PX -0.13048 0.09776 0.11552 0.00271 0.01725 3 1PY -0.07001 -0.01765 -0.11110 -0.07831 0.04192 4 1PZ 0.10483 -0.00692 -0.08465 -0.04908 0.00415 5 2 O 1S 0.47135 -0.14691 -0.62422 -0.04709 0.05168 6 1PX 0.05736 0.03529 -0.05463 0.16517 -0.14851 7 1PY -0.21082 0.05206 0.08858 0.04771 -0.05360 8 1PZ -0.03219 -0.00507 0.03465 -0.15669 0.10284 9 3 C 1S 0.33187 -0.11907 0.00004 -0.34960 0.29618 10 1PX 0.15157 -0.02325 -0.00002 0.02436 -0.03452 11 1PY -0.00004 0.00000 -0.25060 -0.00001 -0.00023 12 1PZ -0.11790 0.04120 0.00006 -0.04428 0.00187 13 4 C 1S 0.29180 0.07909 0.15748 0.36399 -0.22088 14 1PX -0.13046 0.09776 -0.11557 0.00272 0.01690 15 1PY 0.07011 0.01761 -0.11098 0.07827 -0.04151 16 1PZ 0.10475 -0.00691 0.08470 -0.04915 0.00418 17 5 H 1S 0.07241 0.05047 -0.06543 0.16180 -0.08315 18 6 H 1S 0.10828 -0.02763 0.00001 -0.18248 0.12004 19 7 H 1S 0.10121 -0.04737 0.00001 -0.15740 0.14578 20 8 H 1S 0.07241 0.05048 0.06544 0.16182 -0.08365 21 9 O 1S 0.47127 -0.14684 0.62427 -0.04711 0.05233 22 1PX 0.05742 0.03528 0.05466 0.16517 -0.14887 23 1PY 0.21078 -0.05206 0.08858 -0.04785 0.05386 24 1PZ -0.03229 -0.00505 -0.03468 -0.15666 0.10297 25 10 C 1S 0.07566 0.34947 -0.04558 -0.01419 0.04536 26 1PX -0.01824 0.03885 0.01515 0.02025 0.12752 27 1PY -0.02592 -0.10884 -0.00249 0.00162 -0.03215 28 1PZ 0.00112 0.00651 0.00276 -0.13296 -0.13715 29 11 H 1S 0.02718 0.11187 -0.02570 0.00008 0.00021 30 12 C 1S 0.07568 0.34942 0.04556 -0.01413 0.04210 31 1PX -0.01825 0.03889 -0.01517 0.02022 0.12727 32 1PY 0.02592 0.10881 -0.00250 -0.00173 0.03212 33 1PZ 0.00110 0.00646 -0.00276 -0.13297 -0.13713 34 13 H 1S 0.02719 0.11186 0.02571 0.00010 -0.00135 35 14 C 1S 0.05037 0.35482 -0.01504 0.14086 0.38548 36 1PX -0.02395 -0.08929 0.00891 -0.01439 0.01143 37 1PY -0.00885 -0.06364 -0.01133 -0.03197 -0.09442 38 1PZ 0.01353 0.07426 -0.00401 -0.03794 -0.02280 39 15 H 1S 0.01265 0.10628 -0.00634 0.06572 0.16492 40 16 C 1S 0.05036 0.35476 0.01500 0.14087 0.38375 41 1PX -0.02395 -0.08926 -0.00891 -0.01439 0.01203 42 1PY 0.00887 0.06376 -0.01133 0.03193 0.09564 43 1PZ 0.01353 0.07419 0.00401 -0.03795 -0.02332 44 17 H 1S 0.01265 0.10626 0.00633 0.06573 0.16412 45 18 C 1S 0.08108 0.32367 0.02499 -0.30788 -0.28453 46 1PX -0.01142 0.03523 -0.00482 0.00650 0.03082 47 1PY 0.01307 0.04994 -0.01503 -0.05627 -0.04967 48 1PZ -0.02366 -0.07934 -0.01047 -0.03810 -0.04034 49 19 H 1S 0.04718 0.11256 0.02050 -0.14376 -0.13467 50 20 H 1S 0.02515 0.12581 0.00897 -0.14068 -0.12452 51 21 C 1S 0.08107 0.32367 -0.02502 -0.30790 -0.28291 52 1PX -0.01142 0.03522 0.00481 0.00652 0.03104 53 1PY -0.01309 -0.05001 -0.01501 0.05623 0.05059 54 1PZ -0.02365 -0.07931 0.01048 -0.03813 -0.04094 55 22 H 1S 0.04718 0.11256 -0.02051 -0.14376 -0.13394 56 23 H 1S 0.02515 0.12581 -0.00898 -0.14069 -0.12376 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 1 1 C 1S -0.08326 0.26143 0.33701 0.09354 -0.04185 2 1PX -0.05047 0.11495 -0.02718 -0.02449 0.06279 3 1PY -0.05886 -0.21543 0.22900 0.06335 0.08150 4 1PZ -0.00114 -0.11220 -0.03623 0.00893 0.03016 5 2 O 1S 0.09106 -0.37410 -0.10982 -0.04680 0.03738 6 1PX -0.05565 -0.09080 0.28289 0.11636 -0.01508 7 1PY -0.02244 -0.16763 0.06241 0.02354 0.03608 8 1PZ 0.02437 0.07013 -0.24515 -0.06972 0.03422 9 3 C 1S 0.00111 0.43117 0.00001 0.00000 0.04224 10 1PX -0.00012 -0.09799 -0.00005 -0.00002 -0.02503 11 1PY 0.06683 0.00006 -0.27617 -0.10145 -0.00010 12 1PZ 0.00001 0.08082 0.00007 0.00001 0.01773 13 4 C 1S 0.08172 0.26143 -0.33695 -0.09351 -0.04203 14 1PX 0.05066 0.11498 0.02724 0.02449 0.06286 15 1PY -0.05914 0.21533 0.22905 0.06339 -0.08136 16 1PZ 0.00123 -0.11234 0.03609 -0.00900 0.03024 17 5 H 1S -0.07213 0.10569 0.25182 0.05401 0.01561 18 6 H 1S 0.00047 0.23109 0.00000 -0.00002 0.02120 19 7 H 1S 0.00054 0.23012 0.00001 0.00000 0.03095 20 8 H 1S 0.07154 0.10568 -0.25180 -0.05401 0.01547 21 9 O 1S -0.09080 -0.37414 0.10975 0.04679 0.03744 22 1PX 0.05456 -0.09075 -0.28288 -0.11637 -0.01530 23 1PY -0.02207 0.16768 0.06265 0.02363 -0.03600 24 1PZ -0.02357 0.07001 0.24507 0.06968 0.03443 25 10 C 1S -0.45379 -0.02350 -0.05763 -0.06527 0.36555 26 1PX -0.03337 -0.04071 -0.02486 -0.17614 -0.02629 27 1PY -0.01894 -0.00079 0.00315 0.00869 0.13715 28 1PZ -0.00251 -0.01767 -0.11097 0.23805 -0.01587 29 11 H 1S -0.21777 -0.00840 -0.01285 -0.01927 0.25247 30 12 C 1S 0.45412 -0.02359 0.05749 0.06492 0.36567 31 1PX 0.03427 -0.04073 0.02490 0.17617 -0.02615 32 1PY -0.01872 0.00082 0.00328 0.00862 -0.13715 33 1PZ 0.00158 -0.01771 0.11100 -0.23803 -0.01597 34 13 H 1S 0.21778 -0.00846 0.01275 0.01900 0.25251 35 14 C 1S -0.23636 -0.07761 0.00975 -0.29725 -0.19349 36 1PX 0.07876 -0.02542 -0.00868 0.01663 -0.17505 37 1PY -0.16985 0.01740 0.00556 -0.19935 0.22351 38 1PZ -0.06395 -0.01097 -0.02740 0.01127 0.15035 39 15 H 1S -0.10849 -0.03510 0.01379 -0.19234 -0.13865 40 16 C 1S 0.23910 -0.07765 -0.00969 0.29754 -0.19320 41 1PX -0.07874 -0.02541 0.00873 -0.01655 -0.17515 42 1PY -0.16906 -0.01736 0.00565 -0.19907 -0.22353 43 1PZ 0.06388 -0.01098 0.02736 -0.01130 0.15048 44 17 H 1S 0.10967 -0.03512 -0.01376 0.19251 -0.13845 45 18 C 1S 0.23352 -0.02637 0.17094 -0.31598 -0.15491 46 1PX 0.02810 -0.02641 0.01189 0.02755 0.03886 47 1PY -0.13955 -0.00028 -0.09392 0.17140 -0.15152 48 1PZ -0.07900 -0.00223 0.00729 -0.03225 -0.19131 49 19 H 1S 0.10551 0.00699 0.09155 -0.19322 -0.08807 50 20 H 1S 0.11056 -0.02196 0.10081 -0.17608 -0.10285 51 21 C 1S -0.23548 -0.02630 -0.17090 0.31613 -0.15463 52 1PX -0.02794 -0.02639 -0.01193 -0.02752 0.03890 53 1PY -0.13913 0.00034 -0.09396 0.17129 0.15152 54 1PZ 0.07880 -0.00224 -0.00718 0.03228 -0.19138 55 22 H 1S -0.10643 0.00701 -0.09153 0.19328 -0.08788 56 23 H 1S -0.11142 -0.02191 -0.10079 0.17617 -0.10270 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59962 -0.57201 1 1 C 1S -0.07135 0.01615 -0.04090 -0.03967 -0.02183 2 1PX -0.05316 0.09275 -0.14232 -0.10805 -0.25464 3 1PY -0.25466 0.06637 -0.09471 -0.02863 0.18047 4 1PZ 0.25147 0.13355 0.03165 0.05799 0.20325 5 2 O 1S -0.14364 -0.00050 -0.12566 0.02632 -0.15315 6 1PX 0.11167 0.23593 -0.02284 0.12729 0.31792 7 1PY -0.27360 0.06628 -0.21350 0.04256 -0.00409 8 1PZ 0.09829 0.21835 -0.10824 -0.11795 -0.29428 9 3 C 1S -0.09886 0.01920 -0.03060 0.00001 0.14283 10 1PX 0.32124 0.22114 0.05172 -0.00011 -0.31603 11 1PY -0.00007 0.00005 -0.00008 -0.15656 -0.00015 12 1PZ -0.05321 0.41439 -0.23576 -0.00007 0.15164 13 4 C 1S -0.07134 0.01615 -0.04092 0.03965 -0.02152 14 1PX -0.05309 0.09274 -0.14227 0.10802 -0.25441 15 1PY 0.25483 -0.06629 0.09475 -0.02872 -0.18049 16 1PZ 0.25130 0.13362 0.03157 -0.05788 0.20296 17 5 H 1S -0.26672 0.00227 -0.09422 -0.08639 -0.07248 18 6 H 1S -0.07024 0.30829 -0.16746 -0.00008 0.15705 19 7 H 1S -0.23987 -0.20493 -0.00452 0.00009 0.25926 20 8 H 1S -0.26671 0.00223 -0.09420 0.08634 -0.07196 21 9 O 1S -0.14364 -0.00051 -0.12566 -0.02639 -0.15325 22 1PX 0.11171 0.23585 -0.02278 -0.12731 0.31756 23 1PY 0.27361 -0.06619 0.21342 0.04272 0.00398 24 1PZ 0.09815 0.21843 -0.10833 0.11780 -0.29396 25 10 C 1S 0.02668 -0.01469 0.05586 -0.22117 0.00946 26 1PX 0.01835 -0.11311 0.03106 0.13851 -0.00553 27 1PY -0.12925 0.12155 0.29060 -0.17469 -0.02451 28 1PZ 0.03995 -0.06281 0.01495 0.00384 0.08083 29 11 H 1S -0.07859 0.08651 0.20890 -0.24497 -0.01425 30 12 C 1S 0.02669 -0.01463 0.05580 0.22117 0.00921 31 1PX 0.01839 -0.11322 0.03101 -0.13858 -0.00555 32 1PY 0.12928 -0.12156 -0.29052 -0.17467 0.02463 33 1PZ 0.03985 -0.06272 0.01517 -0.00372 0.08073 34 13 H 1S -0.07859 0.08653 0.20882 0.24498 -0.01440 35 14 C 1S -0.01426 0.02938 0.03582 0.23070 0.01922 36 1PX -0.06884 0.07037 0.19178 0.12895 0.05202 37 1PY -0.06250 0.03259 0.19557 0.13110 -0.06953 38 1PZ 0.11716 -0.16562 -0.15880 -0.10417 0.04297 39 15 H 1S -0.10089 0.11988 0.21939 0.25447 -0.01391 40 16 C 1S -0.01425 0.02933 0.03593 -0.23071 0.01935 41 1PX -0.06883 0.07034 0.19173 -0.12885 0.05215 42 1PY 0.06260 -0.03269 -0.19580 0.13125 0.06947 43 1PZ 0.11710 -0.16557 -0.15868 0.10404 0.04275 44 17 H 1S -0.10088 0.11982 0.21948 -0.25445 -0.01369 45 18 C 1S -0.03708 -0.02636 0.01676 -0.16836 -0.00847 46 1PX 0.01442 -0.23286 0.02046 0.00302 0.01519 47 1PY 0.03128 -0.06313 -0.14506 0.06470 -0.02056 48 1PZ -0.12961 0.02852 0.14814 -0.17460 -0.08612 49 19 H 1S -0.05288 0.16719 0.04686 -0.12668 -0.02183 50 20 H 1S -0.07538 -0.08126 0.11861 -0.17285 -0.03370 51 21 C 1S -0.03706 -0.02630 0.01673 0.16838 -0.00860 52 1PX 0.01442 -0.23282 0.02051 -0.00302 0.01529 53 1PY -0.03136 0.06326 0.14515 0.06482 0.02045 54 1PZ -0.12957 0.02850 0.14801 0.17460 -0.08635 55 22 H 1S -0.05286 0.16722 0.04682 0.12668 -0.02200 56 23 H 1S -0.07537 -0.08118 0.11860 0.17289 -0.03383 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50086 1 1 C 1S 0.19173 0.03208 0.03614 -0.03505 0.06873 2 1PX 0.17322 -0.05643 0.03745 0.02232 0.08304 3 1PY 0.11851 0.02011 -0.06594 -0.00424 -0.37830 4 1PZ -0.25288 -0.04577 -0.06032 0.03317 0.18575 5 2 O 1S -0.08283 -0.00333 0.04433 0.01811 0.12836 6 1PX -0.27854 0.12113 -0.04542 0.06780 0.01409 7 1PY -0.12345 0.01063 0.06051 0.07695 0.29002 8 1PZ 0.15989 0.06686 0.07981 0.10113 0.06284 9 3 C 1S 0.00011 0.04248 -0.00936 -0.00012 -0.06158 10 1PX -0.00019 0.16914 0.03558 -0.00083 -0.35327 11 1PY 0.33311 0.00007 -0.00004 -0.03273 0.00018 12 1PZ -0.00002 0.31626 0.06645 0.00027 0.10008 13 4 C 1S -0.19178 0.03203 0.03619 0.03534 0.06855 14 1PX -0.17362 -0.05645 0.03746 -0.02199 0.08319 15 1PY 0.11840 -0.02011 0.06587 -0.00259 0.37844 16 1PZ 0.25312 -0.04576 -0.06040 -0.03229 0.18568 17 5 H 1S 0.31453 0.03727 0.01930 -0.02211 -0.23003 18 6 H 1S 0.00009 0.24266 0.03330 0.00003 -0.00031 19 7 H 1S 0.00020 -0.16509 -0.04645 0.00049 0.20867 20 8 H 1S -0.31463 0.03725 0.01936 0.02107 -0.23018 21 9 O 1S 0.08257 -0.00332 0.04427 -0.01755 0.12846 22 1PX 0.27900 0.12115 -0.04549 -0.06761 0.01428 23 1PY -0.12356 -0.01067 -0.06035 0.07561 -0.29038 24 1PZ -0.16029 0.06691 0.07987 -0.10095 0.06338 25 10 C 1S -0.11592 -0.02141 0.01451 -0.08574 0.00400 26 1PX -0.01809 0.20345 -0.15324 -0.15787 0.00653 27 1PY -0.06132 0.01611 0.04547 0.38783 -0.01239 28 1PZ -0.04886 -0.02936 0.35749 -0.06324 -0.01670 29 11 H 1S -0.09272 -0.02017 0.03743 0.26620 -0.01342 30 12 C 1S 0.11595 -0.02139 0.01446 0.08575 0.00362 31 1PX 0.01803 0.20341 -0.15326 0.15808 0.00576 32 1PY -0.06129 -0.01634 -0.04511 0.38786 0.01068 33 1PZ 0.04914 -0.02940 0.35749 0.06280 -0.01698 34 13 H 1S 0.09274 -0.02005 0.03740 -0.26624 -0.01223 35 14 C 1S 0.05171 -0.00176 -0.00944 -0.01734 -0.01880 36 1PX 0.03374 0.00233 0.24116 0.18618 0.03744 37 1PY 0.02456 0.11411 -0.27998 0.02420 0.16940 38 1PZ -0.07524 0.12491 -0.07035 -0.24724 -0.07055 39 15 H 1S 0.08437 -0.01874 0.02544 0.19968 0.10346 40 16 C 1S -0.05168 -0.00179 -0.00947 0.01726 -0.01887 41 1PX -0.03359 0.00226 0.24123 -0.18612 0.03824 42 1PY 0.02480 -0.11402 0.27988 0.02374 -0.16957 43 1PZ 0.07525 0.12497 -0.07050 0.24689 -0.07157 44 17 H 1S -0.08437 -0.01876 0.02537 -0.19928 0.10439 45 18 C 1S -0.07159 -0.02981 -0.00609 0.03423 0.00912 46 1PX 0.03921 0.37892 0.19580 0.19739 0.07074 47 1PY 0.02604 -0.00865 -0.26788 0.01283 0.07321 48 1PZ -0.10059 0.20927 -0.22511 -0.13322 -0.00850 49 19 H 1S -0.08449 -0.18900 -0.10308 -0.14760 -0.06195 50 20 H 1S -0.07035 0.26058 0.04166 0.04033 0.01842 51 21 C 1S 0.07157 -0.02975 -0.00611 -0.03419 0.00927 52 1PX -0.03919 0.37893 0.19592 -0.19699 0.07161 53 1PY 0.02624 0.00868 0.26765 0.01268 -0.07329 54 1PZ 0.10036 0.20932 -0.22532 0.13323 -0.00899 55 22 H 1S 0.08445 -0.18901 -0.10309 0.14727 -0.06260 56 23 H 1S 0.07028 0.26062 0.04161 -0.04014 0.01862 21 22 23 24 25 O O O O O Eigenvalues -- -0.49231 -0.48979 -0.47427 -0.46324 -0.43305 1 1 C 1S 0.01085 -0.07848 0.00357 -0.01105 0.01933 2 1PX -0.00332 0.06757 -0.17465 -0.23596 0.05481 3 1PY -0.12797 0.02947 -0.03144 -0.18114 0.01866 4 1PZ 0.04968 -0.19007 -0.06354 -0.23228 0.04650 5 2 O 1S 0.02834 0.18110 -0.07005 0.03584 0.00045 6 1PX -0.00011 -0.24845 -0.19532 -0.15031 0.21374 7 1PY 0.07237 0.52861 -0.27040 0.08534 0.00774 8 1PZ -0.00814 -0.11961 -0.37889 -0.16095 0.27546 9 3 C 1S -0.03245 0.00001 0.00001 -0.04676 0.00002 10 1PX -0.11583 -0.00006 0.00000 0.07384 -0.00002 11 1PY 0.00002 -0.21962 0.07714 0.00004 0.00726 12 1PZ -0.00505 0.00000 -0.00011 0.24119 -0.00011 13 4 C 1S 0.01084 0.07850 -0.00354 -0.01108 -0.01933 14 1PX -0.00332 -0.06749 0.17489 -0.23581 -0.05464 15 1PY 0.12802 0.02954 -0.03160 0.18102 0.01842 16 1PZ 0.04961 0.19016 0.06379 -0.23234 -0.04643 17 5 H 1S -0.08637 0.08721 -0.01578 -0.03598 0.01345 18 6 H 1S -0.01921 -0.00005 -0.00007 0.20763 -0.00008 19 7 H 1S 0.07125 0.00004 0.00004 -0.15805 0.00006 20 8 H 1S -0.08640 -0.08722 0.01578 -0.03593 -0.01333 21 9 O 1S 0.02833 -0.18113 0.07004 0.03584 -0.00048 22 1PX -0.00013 0.24865 0.19525 -0.15009 -0.21359 23 1PY -0.07234 0.52864 -0.27020 -0.08539 0.00774 24 1PZ -0.00814 0.11936 0.37915 -0.16056 -0.27535 25 10 C 1S -0.01072 -0.00470 -0.01376 0.01669 -0.03819 26 1PX 0.03078 0.05485 0.08390 0.21096 0.15274 27 1PY 0.07745 0.05118 0.21811 -0.03107 0.11150 28 1PZ -0.09087 0.01547 0.06870 0.11255 -0.19960 29 11 H 1S 0.05419 0.03187 0.14370 -0.05206 0.06752 30 12 C 1S -0.01075 0.00470 0.01377 0.01676 0.03818 31 1PX 0.03076 -0.05490 -0.08407 0.21091 -0.15267 32 1PY -0.07759 0.05121 0.21807 0.03133 0.11186 33 1PZ -0.09084 -0.01558 -0.06898 0.11258 0.19961 34 13 H 1S 0.05422 -0.03188 -0.14364 -0.05219 -0.06767 35 14 C 1S 0.04983 -0.01915 -0.03629 0.03283 -0.03489 36 1PX -0.14924 0.00537 0.09583 0.12840 -0.11419 37 1PY -0.27625 -0.00582 0.00174 0.13897 -0.00574 38 1PZ 0.14291 0.02211 -0.01929 0.20978 0.11051 39 15 H 1S -0.21426 -0.02205 0.03013 0.02046 -0.14125 40 16 C 1S 0.04984 0.01914 0.03625 0.03289 0.03489 41 1PX -0.14912 -0.00542 -0.09598 0.12822 0.11426 42 1PY 0.27639 -0.00584 0.00201 -0.13888 -0.00597 43 1PZ 0.14269 -0.02217 0.01906 0.20993 -0.11044 44 17 H 1S -0.21422 0.02206 -0.03019 0.02041 0.14130 45 18 C 1S -0.07685 -0.00367 0.01635 0.00297 0.02702 46 1PX -0.10272 -0.10186 -0.21853 -0.19459 -0.21478 47 1PY -0.35705 0.00655 0.01109 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1PZ -0.01911 0.18596 -0.31113 0.03621 -0.03982 17 5 H 1S -0.05934 0.50099 0.49264 -0.08512 -0.10774 18 6 H 1S -0.13169 -0.04750 0.00000 0.00000 -0.03071 19 7 H 1S -0.00037 -0.02399 0.00001 0.00000 -0.00367 20 8 H 1S -0.05939 0.50118 -0.49247 0.08494 -0.10778 21 9 O 1S 0.00320 -0.00213 0.02447 -0.00470 0.00109 22 1PX -0.01073 0.05549 0.00731 0.00392 -0.01491 23 1PY 0.01182 -0.04693 0.05373 -0.01099 0.01362 24 1PZ -0.01086 -0.06295 0.02681 -0.00332 0.00598 25 10 C 1S -0.17505 -0.02302 -0.06692 -0.33535 -0.16745 26 1PX -0.11658 0.00409 -0.02391 -0.12712 0.11202 27 1PY 0.05916 -0.10408 -0.02180 -0.00536 -0.31631 28 1PZ 0.00179 -0.01710 0.02746 0.12887 -0.00099 29 11 H 1S 0.06432 0.10234 0.05955 0.25957 0.41760 30 12 C 1S -0.17523 -0.02291 0.06686 0.33495 -0.16754 31 1PX -0.11663 0.00417 0.02387 0.12699 0.11209 32 1PY -0.05908 0.10407 -0.02187 -0.00578 0.31636 33 1PZ 0.00179 -0.01727 -0.02740 -0.12873 -0.00119 34 13 H 1S 0.06450 0.10226 -0.05955 -0.25952 0.41774 35 14 C 1S 0.04245 -0.04737 0.05159 0.41138 -0.17396 36 1PX -0.12535 0.01525 -0.02695 -0.13002 -0.04908 37 1PY 0.03220 -0.02177 0.00573 -0.04687 -0.09445 38 1PZ 0.14410 0.00547 0.02691 0.08526 0.05063 39 15 H 1S 0.11831 0.03722 -0.01884 -0.18650 0.22851 40 16 C 1S 0.04269 -0.04750 -0.05158 -0.41133 -0.17379 41 1PX -0.12539 0.01534 0.02689 0.12961 -0.04898 42 1PY -0.03187 0.02174 0.00570 -0.04698 0.09449 43 1PZ 0.14410 0.00540 -0.02683 -0.08479 0.05051 44 17 H 1S 0.11821 0.03724 0.01892 0.18697 0.22832 45 18 C 1S 0.06156 -0.02224 -0.00185 -0.08797 -0.12989 46 1PX 0.38354 0.04430 0.01776 0.08850 -0.04495 47 1PY -0.03423 0.00035 0.01897 0.01886 0.04122 48 1PZ 0.05087 0.01766 0.00386 0.06435 -0.09306 49 19 H 1S 0.30649 0.05263 0.02893 0.14681 0.08188 50 20 H 1S -0.35505 -0.02567 -0.00711 -0.03092 0.17569 51 21 C 1S 0.06148 -0.02221 0.00187 0.08806 -0.12988 52 1PX 0.38347 0.04430 -0.01780 -0.08851 -0.04499 53 1PY 0.03413 -0.00036 0.01899 0.01889 -0.04129 54 1PZ 0.05103 0.01768 -0.00389 -0.06453 -0.09307 55 22 H 1S 0.30647 0.05260 -0.02899 -0.14687 0.08185 56 23 H 1S -0.35501 -0.02569 0.00714 0.03097 0.17574 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23073 0.23449 0.23711 0.23926 1 1 C 1S -0.00290 -0.01427 -0.00691 0.00474 0.00408 2 1PX -0.00100 -0.00286 -0.01419 -0.01211 -0.00100 3 1PY -0.00076 -0.01269 -0.02186 -0.00370 -0.01156 4 1PZ -0.00157 0.00163 0.00439 0.00306 0.00905 5 2 O 1S -0.00009 0.00125 -0.00093 -0.00095 -0.00030 6 1PX -0.00272 0.00201 0.00144 0.00702 0.00114 7 1PY -0.00380 0.00066 0.00269 0.00712 0.00351 8 1PZ -0.00369 -0.00979 -0.00166 0.01178 0.00208 9 3 C 1S -0.00001 0.02494 0.00002 0.00006 -0.00006 10 1PX 0.00000 -0.00726 -0.00001 -0.00002 0.00003 11 1PY -0.00716 0.00000 0.00113 0.01216 0.00394 12 1PZ -0.00001 0.02458 0.00003 0.00006 -0.00008 13 4 C 1S 0.00294 -0.01427 0.00688 -0.00476 -0.00404 14 1PX 0.00101 -0.00288 0.01418 0.01213 0.00097 15 1PY -0.00079 0.01273 -0.02185 -0.00369 -0.01159 16 1PZ 0.00155 0.00163 -0.00438 -0.00307 -0.00901 17 5 H 1S -0.00180 0.01982 0.02896 0.00349 0.00981 18 6 H 1S 0.00003 -0.05197 -0.00005 -0.00014 0.00015 19 7 H 1S 0.00000 -0.01281 -0.00001 -0.00003 0.00003 20 8 H 1S 0.00173 0.01985 -0.02893 -0.00347 -0.00984 21 9 O 1S 0.00009 0.00125 0.00094 0.00096 0.00029 22 1PX 0.00271 0.00202 -0.00144 -0.00702 -0.00113 23 1PY -0.00379 -0.00068 0.00270 0.00713 0.00348 24 1PZ 0.00370 -0.00978 0.00164 -0.01182 -0.00201 25 10 C 1S -0.09366 0.18448 0.18519 0.09372 -0.00784 26 1PX -0.07724 0.02569 -0.05272 0.08318 -0.07846 27 1PY -0.05231 0.20396 0.20883 -0.04563 0.32549 28 1PZ 0.00143 -0.03766 0.03984 -0.08553 -0.03305 29 11 H 1S 0.10296 -0.30076 -0.29265 -0.01167 -0.25921 30 12 C 1S 0.09356 0.18469 -0.18498 -0.09362 0.00786 31 1PX 0.07724 0.02557 0.05274 -0.08345 0.07902 32 1PY -0.05229 -0.20414 0.20856 -0.04558 0.32544 33 1PZ -0.00139 -0.03736 -0.03996 0.08595 0.03211 34 13 H 1S -0.10285 -0.30100 0.29232 0.01156 0.25917 35 14 C 1S 0.04177 -0.20607 0.31075 -0.03024 0.08628 36 1PX -0.00137 -0.08905 0.15961 0.15223 -0.20065 37 1PY 0.09055 -0.17993 -0.10887 0.02331 -0.25352 38 1PZ 0.01828 0.10972 -0.19185 -0.14809 0.24532 39 15 H 1S -0.06345 0.33039 -0.35422 -0.14237 0.27525 40 16 C 1S -0.04180 -0.20557 -0.31093 0.03059 -0.08696 41 1PX 0.00136 -0.08866 -0.15975 -0.15217 0.20050 42 1PY 0.09056 0.18004 -0.10852 0.02318 -0.25320 43 1PZ -0.01828 0.10918 0.19204 0.14791 -0.24490 44 17 H 1S 0.06354 0.32966 0.35456 0.14190 -0.27442 45 18 C 1S -0.07008 -0.17836 0.07941 -0.34734 -0.20207 46 1PX -0.43287 0.02841 -0.05002 0.12581 -0.04777 47 1PY 0.01648 0.11687 -0.09660 0.06377 -0.05439 48 1PZ -0.14262 -0.10106 -0.01078 -0.21332 -0.00572 49 19 H 1S -0.28214 0.19457 -0.11878 0.38023 0.07763 50 20 H 1S 0.40621 0.17557 -0.04239 0.27886 0.13811 51 21 C 1S 0.07012 -0.17836 -0.07987 0.34646 0.20342 52 1PX 0.43289 0.02850 0.05009 -0.12566 0.04750 53 1PY 0.01647 -0.11688 -0.09689 0.06344 -0.05360 54 1PZ 0.14268 -0.10112 0.01067 0.21300 0.00615 55 22 H 1S 0.28215 0.19467 0.11926 -0.37938 -0.07892 56 23 H 1S -0.40627 0.17558 0.04277 -0.27820 -0.13913 56 V Eigenvalues -- 0.23991 1 1 C 1S 0.00727 2 1PX -0.00839 3 1PY 0.00433 4 1PZ 0.00739 5 2 O 1S -0.00268 6 1PX 0.00290 7 1PY 0.00667 8 1PZ 0.01519 9 3 C 1S -0.02693 10 1PX 0.01302 11 1PY 0.00000 12 1PZ -0.03738 13 4 C 1S 0.00727 14 1PX -0.00836 15 1PY -0.00429 16 1PZ 0.00743 17 5 H 1S -0.00404 18 6 H 1S 0.07139 19 7 H 1S 0.01444 20 8 H 1S -0.00402 21 9 O 1S -0.00268 22 1PX 0.00288 23 1PY -0.00666 24 1PZ 0.01517 25 10 C 1S 0.02734 26 1PX 0.12083 27 1PY 0.00185 28 1PZ -0.17854 29 11 H 1S -0.01435 30 12 C 1S 0.02687 31 1PX 0.12028 32 1PY -0.00327 33 1PZ -0.17841 34 13 H 1S -0.01508 35 14 C 1S -0.21758 36 1PX -0.02857 37 1PY -0.17096 38 1PZ 0.06923 39 15 H 1S 0.26420 40 16 C 1S -0.21723 41 1PX -0.02979 42 1PY 0.17194 43 1PZ 0.07057 44 17 H 1S 0.26577 45 18 C 1S 0.31626 46 1PX -0.06452 47 1PY -0.18781 48 1PZ 0.08932 49 19 H 1S -0.30333 50 20 H 1S -0.23664 51 21 C 1S 0.31623 52 1PX -0.06495 53 1PY 0.18821 54 1PZ 0.08963 55 22 H 1S -0.30385 56 23 H 1S -0.23670 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0.000000 0.000000 0.000000 0.000000 13 H 0.870181 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.201335 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857870 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.201425 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857863 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258269 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857454 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862202 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.258235 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857446 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862208 Mulliken charges: 1 1 C 0.006878 2 O -0.425812 3 C 0.208687 4 C 0.006904 5 H 0.176762 6 H 0.123794 7 H 0.128140 8 H 0.176748 9 O -0.425859 10 C -0.080843 11 H 0.129825 12 C -0.080733 13 H 0.129819 14 C -0.201335 15 H 0.142130 16 C -0.201425 17 H 0.142137 18 C -0.258269 19 H 0.142546 20 H 0.137798 21 C -0.258235 22 H 0.142554 23 H 0.137792 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.183640 2 O -0.425812 3 C 0.460620 4 C 0.183652 9 O -0.425859 10 C 0.048982 12 C 0.049086 14 C -0.059205 16 C -0.059288 18 C 0.022074 21 C 0.022112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0684 Y= 0.0004 Z= 0.2342 Tot= 0.2440 N-N= 3.833634550469D+02 E-N=-6.904608437905D+02 KE=-3.754905356666D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169893 -1.024686 2 O -1.083894 -1.115502 3 O -1.061950 -0.869011 4 O -0.971853 -0.974421 5 O -0.947500 -0.964120 6 O -0.943822 -0.982716 7 O -0.870948 -0.804200 8 O -0.805737 -0.745572 9 O -0.783585 -0.807168 10 O -0.764680 -0.793703 11 O -0.657740 -0.622418 12 O -0.646359 -0.619379 13 O -0.624526 -0.617287 14 O -0.599617 -0.643693 15 O -0.572015 -0.472081 16 O -0.570929 -0.540385 17 O -0.558002 -0.580335 18 O -0.524326 -0.499596 19 O -0.503390 -0.527376 20 O -0.500864 -0.465141 21 O -0.492307 -0.516482 22 O -0.489790 -0.350401 23 O -0.474268 -0.404869 24 O -0.463238 -0.468010 25 O -0.433052 -0.424585 26 O -0.424098 -0.433298 27 O -0.422741 -0.444421 28 O -0.392722 -0.386272 29 O -0.308196 -0.376314 30 O -0.301898 -0.301082 31 V 0.011606 -0.282772 32 V 0.014579 -0.299761 33 V 0.058982 -0.187662 34 V 0.079001 -0.152302 35 V 0.086246 -0.259061 36 V 0.109592 -0.133740 37 V 0.150534 -0.219136 38 V 0.153203 -0.229133 39 V 0.158996 -0.146434 40 V 0.166135 -0.166986 41 V 0.177836 -0.273426 42 V 0.179297 -0.222144 43 V 0.184525 -0.186229 44 V 0.185228 -0.246040 45 V 0.194144 -0.229561 46 V 0.202630 -0.265663 47 V 0.207600 -0.260452 48 V 0.208744 -0.242824 49 V 0.213933 -0.269471 50 V 0.217962 -0.266523 51 V 0.223412 -0.252213 52 V 0.230726 -0.264175 53 V 0.234488 -0.249914 54 V 0.237115 -0.260405 55 V 0.239256 -0.215182 56 V 0.239907 -0.249476 Total kinetic energy from orbitals=-3.754905356666D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C9H12O2|GA714|22-Nov-2016| 0||# opt=(calcfc,ts,noeigen) freq pm6 integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.5609322201,1.5745458355,-0.032 738065|O,-2.6193363714,2.0184737577,0.7903593991|C,-3.2641003781,0.839 8753821,1.3422587852|C,-1.5494703548,0.1739081114,-0.0533727245|H,-1.3 198296892,2.3038761725,-0.7825324689|H,-3.1022573012,0.8251199783,2.42 77250493|H,-4.3118911837,0.8362641439,1.0133983016|H,-1.2969082652,-0. 5288714421,-0.8244565387|O,-2.6004900344,-0.3112658235,0.7558495185|C, 0.1755509091,2.2274223035,1.0436936677|H,0.0058656856,3.3011378375,0.9 693809566|C,0.1971908162,-0.4818590919,1.0037118954|H,0.0448824145,-1. 5555450591,0.8979371135|C,1.0955380334,1.5952874874,0.2144315652|H,1.6 728659903,2.1558356265,-0.5139100239|C,1.1068999939,0.1891634919,0.193 6784902|H,1.6930215205,-0.3402905405,-0.5507100789|C,-0.1748110908,0.0 797055144,2.3522806729|H,-1.1574244742,-0.3228244365,2.670742441|H,0.5 602299299,-0.2971101783,3.09397576|C,-0.1872375789,1.6204577292,2.3749 865202|H,-1.1762182737,1.9975264544,2.7047235009|H,0.5416333722,1.9870 660557,3.1277972625||Version=EM64W-G09RevD.01|State=1-A|HF=-0.005433|R MSD=2.710e-009|RMSF=1.728e-005|Dipole=-0.0252946,-0.0014662,0.0925791| PG=C01 [X(C9H12O2)]||@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 17:24:37 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO 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=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Exo\MOsExoTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5609322201,1.5745458355,-0.032738065 O,0,-2.6193363714,2.0184737577,0.7903593991 C,0,-3.2641003781,0.8398753821,1.3422587852 C,0,-1.5494703548,0.1739081114,-0.0533727245 H,0,-1.3198296892,2.3038761725,-0.7825324689 H,0,-3.1022573012,0.8251199783,2.4277250493 H,0,-4.3118911837,0.8362641439,1.0133983016 H,0,-1.2969082652,-0.5288714421,-0.8244565387 O,0,-2.6004900344,-0.3112658235,0.7558495185 C,0,0.1755509091,2.2274223035,1.0436936677 H,0,0.0058656856,3.3011378375,0.9693809566 C,0,0.1971908162,-0.4818590919,1.0037118954 H,0,0.0448824145,-1.5555450591,0.8979371135 C,0,1.0955380334,1.5952874874,0.2144315652 H,0,1.6728659903,2.1558356265,-0.5139100239 C,0,1.1068999939,0.1891634919,0.1936784902 H,0,1.6930215205,-0.3402905405,-0.5507100789 C,0,-0.1748110908,0.0797055144,2.3522806729 H,0,-1.1574244742,-0.3228244365,2.670742441 H,0,0.5602299299,-0.2971101783,3.09397576 C,0,-0.1872375789,1.6204577292,2.3749865202 H,0,-1.1762182737,1.9975264544,2.7047235009 H,0,0.5416333722,1.9870660557,3.1277972625 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4124 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4008 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0734 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.1448 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4524 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0976 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0982 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4524 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4124 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.1444 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.3906 calculate D2E/DX2 analytically ! ! R14 R(10,21) 1.5074 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.3907 calculate D2E/DX2 analytically ! ! R17 R(12,18) 1.5074 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0854 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.4063 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0853 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.541 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1086 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1101 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.2073 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 111.2129 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 102.6241 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 131.8527 calculate D2E/DX2 analytically ! ! A5 A(4,1,10) 107.7654 calculate D2E/DX2 analytically ! ! A6 A(5,1,10) 87.8162 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.4016 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 108.7389 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 108.2062 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 106.6735 calculate D2E/DX2 analytically ! ! A11 A(6,3,7) 115.8999 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 108.7403 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 108.2057 calculate D2E/DX2 analytically ! ! A14 A(1,4,8) 131.8449 calculate D2E/DX2 analytically ! ! A15 A(1,4,9) 109.204 calculate D2E/DX2 analytically ! ! A16 A(1,4,12) 107.7684 calculate D2E/DX2 analytically ! ! A17 A(8,4,9) 111.2077 calculate D2E/DX2 analytically ! ! A18 A(8,4,12) 87.8364 calculate D2E/DX2 analytically ! ! A19 A(9,4,12) 102.6292 calculate D2E/DX2 analytically ! ! A20 A(3,9,4) 107.402 calculate D2E/DX2 analytically ! ! A21 A(1,10,11) 98.0275 calculate D2E/DX2 analytically ! ! A22 A(1,10,14) 95.6222 calculate D2E/DX2 analytically ! ! A23 A(1,10,21) 97.228 calculate D2E/DX2 analytically ! ! A24 A(11,10,14) 120.6861 calculate D2E/DX2 analytically ! ! A25 A(11,10,21) 114.8055 calculate D2E/DX2 analytically ! ! A26 A(14,10,21) 120.189 calculate D2E/DX2 analytically ! ! A27 A(4,12,13) 98.0266 calculate D2E/DX2 analytically ! ! A28 A(4,12,16) 95.6317 calculate D2E/DX2 analytically ! ! A29 A(4,12,18) 97.2428 calculate D2E/DX2 analytically ! ! A30 A(13,12,16) 120.6884 calculate D2E/DX2 analytically ! ! A31 A(13,12,18) 114.7995 calculate D2E/DX2 analytically ! ! A32 A(16,12,18) 120.1829 calculate D2E/DX2 analytically ! ! A33 A(10,14,15) 121.1532 calculate D2E/DX2 analytically ! ! A34 A(10,14,16) 117.9482 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 120.145 calculate D2E/DX2 analytically ! ! A36 A(12,16,14) 117.9412 calculate D2E/DX2 analytically ! ! A37 A(12,16,17) 121.1561 calculate D2E/DX2 analytically ! ! A38 A(14,16,17) 120.148 calculate D2E/DX2 analytically ! ! A39 A(12,18,19) 109.9049 calculate D2E/DX2 analytically ! ! A40 A(12,18,20) 107.9301 calculate D2E/DX2 analytically ! ! A41 A(12,18,21) 112.8082 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.7656 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.5894 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 109.5653 calculate D2E/DX2 analytically ! ! A45 A(10,21,18) 112.8075 calculate D2E/DX2 analytically ! ! A46 A(10,21,22) 109.9028 calculate D2E/DX2 analytically ! ! A47 A(10,21,23) 107.9332 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.5889 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 109.5659 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.7653 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 2.0484 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 155.3163 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -112.1021 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,8) 145.7161 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,9) 0.0121 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,12) -110.7655 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) -0.0219 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) -145.7259 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,12) 103.4964 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,8) -103.5122 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,9) 110.7838 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,12) 0.0062 calculate D2E/DX2 analytically ! ! D13 D(2,1,10,11) -64.4191 calculate D2E/DX2 analytically ! ! D14 D(2,1,10,14) 173.4565 calculate D2E/DX2 analytically ! ! D15 D(2,1,10,21) 52.0023 calculate D2E/DX2 analytically ! ! D16 D(4,1,10,11) -179.619 calculate D2E/DX2 analytically ! ! D17 D(4,1,10,14) 58.2567 calculate D2E/DX2 analytically ! ! D18 D(4,1,10,21) -63.1975 calculate D2E/DX2 analytically ! ! D19 D(5,1,10,11) 46.8364 calculate D2E/DX2 analytically ! ! D20 D(5,1,10,14) -75.288 calculate D2E/DX2 analytically ! ! D21 D(5,1,10,21) 163.2579 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,6) 113.8615 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,7) -119.4736 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,9) -3.2523 calculate D2E/DX2 analytically ! ! D25 D(2,3,9,4) 3.2595 calculate D2E/DX2 analytically ! ! D26 D(6,3,9,4) -113.8533 calculate D2E/DX2 analytically ! ! D27 D(7,3,9,4) 119.4811 calculate D2E/DX2 analytically ! ! D28 D(1,4,9,3) -2.0677 calculate D2E/DX2 analytically ! ! D29 D(8,4,9,3) -155.3079 calculate D2E/DX2 analytically ! ! D30 D(12,4,9,3) 112.0875 calculate D2E/DX2 analytically ! ! D31 D(1,4,12,13) 179.6046 calculate D2E/DX2 analytically ! ! D32 D(1,4,12,16) -58.2666 calculate D2E/DX2 analytically ! ! D33 D(1,4,12,18) 63.1862 calculate D2E/DX2 analytically ! ! D34 D(8,4,12,13) -46.8502 calculate D2E/DX2 analytically ! ! D35 D(8,4,12,16) 75.2786 calculate D2E/DX2 analytically ! ! D36 D(8,4,12,18) -163.2686 calculate D2E/DX2 analytically ! ! D37 D(9,4,12,13) 64.4048 calculate D2E/DX2 analytically ! ! D38 D(9,4,12,16) -173.4664 calculate D2E/DX2 analytically ! ! D39 D(9,4,12,18) -52.0136 calculate D2E/DX2 analytically ! ! D40 D(1,10,14,15) 103.6089 calculate D2E/DX2 analytically ! ! D41 D(1,10,14,16) -66.4586 calculate D2E/DX2 analytically ! ! D42 D(11,10,14,15) 0.8064 calculate D2E/DX2 analytically ! ! D43 D(11,10,14,16) -169.2611 calculate D2E/DX2 analytically ! ! D44 D(21,10,14,15) -154.6475 calculate D2E/DX2 analytically ! ! D45 D(21,10,14,16) 35.285 calculate D2E/DX2 analytically ! ! D46 D(1,10,21,18) 67.2264 calculate D2E/DX2 analytically ! ! D47 D(1,10,21,22) -56.689 calculate D2E/DX2 analytically ! ! D48 D(1,10,21,23) -171.5794 calculate D2E/DX2 analytically ! ! D49 D(11,10,21,18) 169.5652 calculate D2E/DX2 analytically ! ! D50 D(11,10,21,22) 45.6498 calculate D2E/DX2 analytically ! ! D51 D(11,10,21,23) -69.2406 calculate D2E/DX2 analytically ! ! D52 D(14,10,21,18) -33.6115 calculate D2E/DX2 analytically ! ! D53 D(14,10,21,22) -157.5269 calculate D2E/DX2 analytically ! ! D54 D(14,10,21,23) 87.5828 calculate D2E/DX2 analytically ! ! D55 D(4,12,16,14) 66.4653 calculate D2E/DX2 analytically ! ! D56 D(4,12,16,17) -103.5953 calculate D2E/DX2 analytically ! ! D57 D(13,12,16,14) 169.2731 calculate D2E/DX2 analytically ! ! D58 D(13,12,16,17) -0.7875 calculate D2E/DX2 analytically ! ! D59 D(18,12,16,14) -35.3003 calculate D2E/DX2 analytically ! ! D60 D(18,12,16,17) 154.6391 calculate D2E/DX2 analytically ! ! D61 D(4,12,18,19) 56.6896 calculate D2E/DX2 analytically ! ! D62 D(4,12,18,20) 171.5797 calculate D2E/DX2 analytically ! ! D63 D(4,12,18,21) -67.2286 calculate D2E/DX2 analytically ! ! D64 D(13,12,18,19) -45.6541 calculate D2E/DX2 analytically ! ! D65 D(13,12,18,20) 69.236 calculate D2E/DX2 analytically ! ! D66 D(13,12,18,21) -169.5723 calculate D2E/DX2 analytically ! ! D67 D(16,12,18,19) 157.5463 calculate D2E/DX2 analytically ! ! D68 D(16,12,18,20) -87.5636 calculate D2E/DX2 analytically ! ! D69 D(16,12,18,21) 33.6282 calculate D2E/DX2 analytically ! ! D70 D(10,14,16,12) 0.0077 calculate D2E/DX2 analytically ! ! D71 D(10,14,16,17) 170.1724 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,12) -170.1639 calculate D2E/DX2 analytically ! ! D73 D(15,14,16,17) 0.0009 calculate D2E/DX2 analytically ! ! D74 D(12,18,21,10) -0.009 calculate D2E/DX2 analytically ! ! D75 D(12,18,21,22) 123.5274 calculate D2E/DX2 analytically ! ! D76 D(12,18,21,23) -120.2708 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,10) -123.549 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) -0.0126 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) 116.1892 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,10) 120.2489 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) -116.2147 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -0.0129 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 -1.560932 1.574546 -0.032738 2 8 0 -2.619336 2.018474 0.790359 3 6 0 -3.264100 0.839875 1.342259 4 6 0 -1.549470 0.173908 -0.053373 5 1 0 -1.319830 2.303876 -0.782532 6 1 0 -3.102257 0.825120 2.427725 7 1 0 -4.311891 0.836264 1.013398 8 1 0 -1.296908 -0.528871 -0.824457 9 8 0 -2.600490 -0.311266 0.755850 10 6 0 0.175551 2.227422 1.043694 11 1 0 0.005866 3.301138 0.969381 12 6 0 0.197191 -0.481859 1.003712 13 1 0 0.044882 -1.555545 0.897937 14 6 0 1.095538 1.595287 0.214432 15 1 0 1.672866 2.155836 -0.513910 16 6 0 1.106900 0.189163 0.193678 17 1 0 1.693022 -0.340291 -0.550710 18 6 0 -0.174811 0.079706 2.352281 19 1 0 -1.157424 -0.322824 2.670742 20 1 0 0.560230 -0.297110 3.093976 21 6 0 -0.187238 1.620458 2.374987 22 1 0 -1.176218 1.997526 2.704724 23 1 0 0.541633 1.987066 3.127797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412367 0.000000 3 C 2.308926 1.452380 0.000000 4 C 1.400837 2.293233 2.308951 0.000000 5 H 1.073427 2.060136 3.230824 2.263001 0.000000 6 H 2.998533 2.082852 1.097565 2.998511 3.958475 7 H 3.034343 2.076562 1.098193 3.034417 3.785721 8 H 2.262939 3.293238 3.230784 1.073432 2.833151 9 O 2.293215 2.330071 1.452371 1.412401 3.293278 10 C 2.144837 2.814113 3.720971 2.897615 2.361591 11 H 2.537758 2.927279 4.109687 3.639322 2.412716 12 C 2.897245 3.772268 3.720502 2.144361 3.640377 13 H 3.638992 4.459063 4.109115 2.537313 4.425104 14 C 2.668025 3.782998 4.566080 3.014649 2.707404 15 H 3.320674 4.488094 5.436060 3.810982 3.008372 16 C 3.014611 4.193715 4.565995 2.667878 3.363631 17 H 3.810920 5.094965 5.435916 3.320467 4.015300 18 C 3.137546 3.489144 3.337920 2.772315 4.010618 19 H 3.327407 3.339866 2.748604 2.796649 4.341778 20 H 4.216487 4.558313 4.357379 3.818180 5.032601 21 C 2.772415 2.929943 3.338101 3.137692 3.423412 22 H 2.796536 2.397461 2.748767 3.327461 3.503631 23 H 3.818369 3.931454 4.357500 4.216645 4.342360 6 7 8 9 10 6 H 0.000000 7 H 1.861091 0.000000 8 H 3.958442 3.785687 0.000000 9 O 2.082861 2.076548 2.060108 0.000000 10 C 3.824398 4.698231 3.640780 3.772823 0.000000 11 H 4.232949 4.971978 4.425386 4.459613 1.089578 12 C 3.823920 4.697804 2.361513 2.813815 2.709663 13 H 4.232293 4.971475 2.412696 2.926844 3.788029 14 C 4.807631 5.518583 3.363798 4.193889 1.390556 15 H 5.764185 6.315953 4.015427 5.095140 2.161760 16 C 4.807537 5.518512 2.707484 3.783016 2.396755 17 H 5.764023 6.315829 3.008352 4.488004 3.382010 18 C 3.021800 4.413663 3.423613 2.930080 2.539260 19 H 2.271389 3.747124 3.504044 2.397788 3.305733 20 H 3.888072 5.417647 4.342440 3.931563 3.274889 21 C 3.022033 4.413802 4.010913 3.489548 1.507436 22 H 2.271760 3.747206 4.341931 3.340237 2.153869 23 H 3.888208 5.417724 5.032940 4.558663 2.129619 11 12 13 14 15 11 H 0.000000 12 C 3.787988 0.000000 13 H 4.857365 1.089581 0.000000 14 C 2.160384 2.396775 3.390988 0.000000 15 H 2.508139 3.382045 4.291619 1.085359 0.000000 16 C 3.390925 1.390682 2.160525 1.406323 2.165363 17 H 4.291523 2.161892 2.508343 2.165385 2.496479 18 C 3.510368 1.507441 2.199415 2.912246 3.992402 19 H 4.169050 2.153895 2.471433 3.845576 4.929129 20 H 4.215283 2.129585 2.582988 3.487047 4.502415 21 C 2.199478 2.539275 3.510349 2.512796 3.477404 22 H 2.471465 3.305608 4.168918 3.394735 4.301389 23 H 2.583136 3.275053 4.215345 2.991321 3.817093 16 17 18 19 20 16 C 0.000000 17 H 1.085345 0.000000 18 C 2.512833 3.477434 0.000000 19 H 3.394870 4.301523 1.108592 0.000000 20 H 2.991159 3.816912 1.110129 1.769216 0.000000 21 C 2.912301 3.992444 1.540970 2.192049 2.180073 22 H 3.845537 4.929074 2.192047 2.320676 2.903812 23 H 3.487267 4.502633 2.180079 2.903669 2.284502 21 22 23 21 C 0.000000 22 H 1.108598 0.000000 23 H 1.110125 1.769213 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 -0.628262 0.700083 -0.996508 2 8 0 -1.697126 1.165085 -0.198959 3 6 0 -2.361462 0.000301 0.359021 4 6 0 -0.628344 -0.700754 -0.995999 5 1 0 -0.367858 1.416002 -1.752745 6 1 0 -2.218810 0.000599 1.447276 7 1 0 -3.403318 0.000354 0.011797 8 1 0 -0.368281 -1.417148 -1.751911 9 8 0 -1.697478 -1.164986 -0.198304 10 6 0 1.094564 1.354812 0.100546 11 1 0 0.935340 2.428644 0.007207 12 6 0 1.093876 -1.354850 0.101453 13 1 0 0.934326 -2.428720 0.009065 14 6 0 2.023546 0.702678 -0.702797 15 1 0 2.618301 1.247395 -1.429126 16 6 0 2.023320 -0.703645 -0.702326 17 1 0 2.617884 -1.249083 -1.428250 18 6 0 0.703069 -0.769950 1.434697 19 1 0 -0.288364 -1.159522 1.741736 20 1 0 1.421761 -1.141567 2.194808 21 6 0 0.703341 0.771020 1.434147 22 1 0 -0.288030 1.161154 1.740693 23 1 0 1.421988 1.142935 2.194150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000364 1.0977833 1.0231595 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.187242242638 1.322965118415 -1.883127148614 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O2 Shell 2 SP 6 bf 5 - 8 -3.207102629107 2.201691232815 -0.375978852136 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -4.462516320266 0.000567960782 0.678452022188 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.187397601579 -1.324232245325 -1.882165509765 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.695150916532 2.675856813921 -3.312207680576 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -4.192942538646 0.001132231035 2.734955241044 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -6.431338200029 0.000668643869 0.022293505177 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.695949751241 -2.678021536849 -3.310632483479 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 -3.207767973527 -2.201505319650 -0.374740626502 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 2.068426793373 2.560223912086 0.190004423313 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 1.767535979688 4.589472969826 0.013619758669 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 30 - 33 2.067125257419 -2.560296246116 0.191718841527 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 34 - 34 1.765620072265 -4.589615841717 0.017131006753 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 3.823948178553 1.327868927618 -1.328093878686 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 4.947871212399 2.357235637656 -2.700656161964 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 40 - 43 3.823519875157 -1.329696276992 -1.327204321573 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 44 - 44 4.947083068934 -2.360425209066 -2.699001118181 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C18 Shell 18 SP 6 bf 45 - 48 1.328607013663 -1.454994113506 2.711184483840 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H19 Shell 19 S 6 bf 49 - 49 -0.544928587215 -2.191178863308 3.291403482076 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 50 - 50 2.686739320236 -2.157248753491 4.147585841400 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 1.329121507814 1.457016211084 2.710145896751 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -0.544297242335 2.194262356829 3.289433144516 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 2.687167634567 2.159834757697 4.146342439776 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3634550469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Exo\MOsExoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300272585E-02 A.U. after 2 cycles NFock= 1 Conv=0.18D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.17D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.06D-06 Max=8.57D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.28D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=2.46D-08 Max=3.15D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=5.82D-09 Max=1.05D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.64D-09 Max=2.88D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97185 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48979 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19414 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21393 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23073 0.23449 0.23711 0.23926 Alpha virt. eigenvalues -- 0.23991 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97185 -0.94750 1 1 C 1S 0.29182 0.07905 -0.15743 0.36398 -0.22031 2 1PX -0.13048 0.09776 0.11552 0.00271 0.01725 3 1PY -0.07001 -0.01765 -0.11110 -0.07831 0.04192 4 1PZ 0.10483 -0.00692 -0.08465 -0.04908 0.00415 5 2 O 1S 0.47135 -0.14691 -0.62422 -0.04709 0.05168 6 1PX 0.05736 0.03529 -0.05463 0.16517 -0.14851 7 1PY -0.21082 0.05206 0.08858 0.04771 -0.05360 8 1PZ -0.03219 -0.00507 0.03465 -0.15669 0.10284 9 3 C 1S 0.33187 -0.11907 0.00004 -0.34960 0.29618 10 1PX 0.15157 -0.02325 -0.00002 0.02436 -0.03452 11 1PY -0.00004 0.00000 -0.25060 -0.00001 -0.00023 12 1PZ -0.11790 0.04120 0.00006 -0.04428 0.00187 13 4 C 1S 0.29180 0.07909 0.15748 0.36399 -0.22088 14 1PX -0.13046 0.09776 -0.11557 0.00272 0.01690 15 1PY 0.07011 0.01761 -0.11098 0.07827 -0.04151 16 1PZ 0.10475 -0.00691 0.08470 -0.04915 0.00418 17 5 H 1S 0.07241 0.05047 -0.06543 0.16180 -0.08315 18 6 H 1S 0.10828 -0.02763 0.00001 -0.18248 0.12004 19 7 H 1S 0.10121 -0.04737 0.00001 -0.15740 0.14578 20 8 H 1S 0.07241 0.05048 0.06544 0.16182 -0.08365 21 9 O 1S 0.47127 -0.14684 0.62427 -0.04711 0.05233 22 1PX 0.05742 0.03528 0.05466 0.16517 -0.14887 23 1PY 0.21078 -0.05206 0.08858 -0.04785 0.05386 24 1PZ -0.03229 -0.00505 -0.03468 -0.15666 0.10297 25 10 C 1S 0.07566 0.34947 -0.04558 -0.01419 0.04536 26 1PX -0.01824 0.03885 0.01515 0.02025 0.12752 27 1PY -0.02592 -0.10884 -0.00249 0.00162 -0.03215 28 1PZ 0.00112 0.00651 0.00276 -0.13296 -0.13715 29 11 H 1S 0.02718 0.11187 -0.02570 0.00008 0.00021 30 12 C 1S 0.07568 0.34942 0.04556 -0.01413 0.04210 31 1PX -0.01825 0.03889 -0.01517 0.02022 0.12727 32 1PY 0.02592 0.10881 -0.00250 -0.00173 0.03212 33 1PZ 0.00110 0.00646 -0.00276 -0.13297 -0.13713 34 13 H 1S 0.02719 0.11186 0.02571 0.00010 -0.00135 35 14 C 1S 0.05037 0.35482 -0.01504 0.14086 0.38548 36 1PX -0.02395 -0.08929 0.00891 -0.01439 0.01143 37 1PY -0.00885 -0.06364 -0.01133 -0.03197 -0.09442 38 1PZ 0.01353 0.07426 -0.00401 -0.03794 -0.02280 39 15 H 1S 0.01265 0.10628 -0.00634 0.06572 0.16492 40 16 C 1S 0.05036 0.35476 0.01500 0.14087 0.38375 41 1PX -0.02395 -0.08926 -0.00891 -0.01439 0.01203 42 1PY 0.00887 0.06376 -0.01133 0.03193 0.09564 43 1PZ 0.01353 0.07419 0.00401 -0.03795 -0.02332 44 17 H 1S 0.01265 0.10626 0.00633 0.06573 0.16412 45 18 C 1S 0.08108 0.32367 0.02499 -0.30788 -0.28453 46 1PX -0.01142 0.03523 -0.00482 0.00650 0.03082 47 1PY 0.01307 0.04994 -0.01503 -0.05627 -0.04967 48 1PZ -0.02366 -0.07934 -0.01047 -0.03810 -0.04034 49 19 H 1S 0.04718 0.11256 0.02050 -0.14376 -0.13467 50 20 H 1S 0.02515 0.12581 0.00897 -0.14068 -0.12452 51 21 C 1S 0.08107 0.32367 -0.02502 -0.30790 -0.28291 52 1PX -0.01142 0.03522 0.00481 0.00652 0.03104 53 1PY -0.01309 -0.05001 -0.01501 0.05623 0.05059 54 1PZ -0.02365 -0.07931 0.01048 -0.03813 -0.04094 55 22 H 1S 0.04718 0.11256 -0.02051 -0.14376 -0.13394 56 23 H 1S 0.02515 0.12581 -0.00898 -0.14069 -0.12376 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 1 1 C 1S -0.08326 0.26143 0.33701 0.09354 -0.04185 2 1PX -0.05047 0.11495 -0.02718 -0.02449 0.06279 3 1PY -0.05886 -0.21543 0.22900 0.06335 0.08150 4 1PZ -0.00114 -0.11220 -0.03623 0.00893 0.03016 5 2 O 1S 0.09106 -0.37410 -0.10982 -0.04680 0.03738 6 1PX -0.05565 -0.09080 0.28289 0.11636 -0.01508 7 1PY -0.02244 -0.16763 0.06241 0.02354 0.03608 8 1PZ 0.02437 0.07013 -0.24515 -0.06972 0.03422 9 3 C 1S 0.00111 0.43117 0.00001 0.00000 0.04224 10 1PX -0.00012 -0.09799 -0.00005 -0.00002 -0.02503 11 1PY 0.06683 0.00006 -0.27617 -0.10145 -0.00010 12 1PZ 0.00001 0.08082 0.00007 0.00001 0.01773 13 4 C 1S 0.08172 0.26143 -0.33695 -0.09351 -0.04203 14 1PX 0.05066 0.11498 0.02724 0.02449 0.06286 15 1PY -0.05914 0.21533 0.22905 0.06339 -0.08136 16 1PZ 0.00123 -0.11234 0.03609 -0.00900 0.03024 17 5 H 1S -0.07213 0.10569 0.25182 0.05401 0.01561 18 6 H 1S 0.00047 0.23109 0.00000 -0.00002 0.02120 19 7 H 1S 0.00054 0.23012 0.00001 0.00000 0.03095 20 8 H 1S 0.07154 0.10568 -0.25180 -0.05401 0.01547 21 9 O 1S -0.09080 -0.37414 0.10975 0.04679 0.03744 22 1PX 0.05456 -0.09075 -0.28288 -0.11637 -0.01530 23 1PY -0.02207 0.16768 0.06265 0.02363 -0.03600 24 1PZ -0.02357 0.07001 0.24507 0.06968 0.03443 25 10 C 1S -0.45379 -0.02350 -0.05763 -0.06527 0.36555 26 1PX -0.03337 -0.04071 -0.02486 -0.17614 -0.02629 27 1PY -0.01894 -0.00079 0.00315 0.00869 0.13715 28 1PZ -0.00251 -0.01767 -0.11097 0.23805 -0.01587 29 11 H 1S -0.21777 -0.00840 -0.01285 -0.01927 0.25247 30 12 C 1S 0.45412 -0.02359 0.05749 0.06492 0.36567 31 1PX 0.03427 -0.04073 0.02490 0.17617 -0.02615 32 1PY -0.01872 0.00082 0.00328 0.00862 -0.13715 33 1PZ 0.00158 -0.01771 0.11100 -0.23803 -0.01597 34 13 H 1S 0.21778 -0.00846 0.01275 0.01900 0.25251 35 14 C 1S -0.23636 -0.07761 0.00975 -0.29725 -0.19349 36 1PX 0.07876 -0.02542 -0.00868 0.01663 -0.17505 37 1PY -0.16985 0.01740 0.00556 -0.19935 0.22351 38 1PZ -0.06395 -0.01097 -0.02740 0.01127 0.15035 39 15 H 1S -0.10849 -0.03510 0.01379 -0.19234 -0.13865 40 16 C 1S 0.23910 -0.07765 -0.00969 0.29754 -0.19320 41 1PX -0.07874 -0.02541 0.00873 -0.01655 -0.17515 42 1PY -0.16906 -0.01736 0.00565 -0.19907 -0.22353 43 1PZ 0.06388 -0.01098 0.02736 -0.01130 0.15048 44 17 H 1S 0.10967 -0.03512 -0.01376 0.19251 -0.13845 45 18 C 1S 0.23352 -0.02637 0.17094 -0.31598 -0.15491 46 1PX 0.02810 -0.02641 0.01189 0.02755 0.03886 47 1PY -0.13955 -0.00028 -0.09392 0.17140 -0.15152 48 1PZ -0.07900 -0.00223 0.00729 -0.03225 -0.19131 49 19 H 1S 0.10551 0.00699 0.09155 -0.19322 -0.08807 50 20 H 1S 0.11056 -0.02196 0.10081 -0.17608 -0.10285 51 21 C 1S -0.23548 -0.02630 -0.17090 0.31613 -0.15463 52 1PX -0.02794 -0.02639 -0.01193 -0.02752 0.03890 53 1PY -0.13913 0.00034 -0.09396 0.17129 0.15152 54 1PZ 0.07880 -0.00224 -0.00718 0.03228 -0.19138 55 22 H 1S -0.10643 0.00701 -0.09153 0.19328 -0.08788 56 23 H 1S -0.11142 -0.02191 -0.10079 0.17617 -0.10270 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59962 -0.57201 1 1 C 1S -0.07135 0.01615 -0.04090 -0.03967 -0.02183 2 1PX -0.05316 0.09275 -0.14232 -0.10805 -0.25464 3 1PY -0.25466 0.06637 -0.09471 -0.02863 0.18047 4 1PZ 0.25147 0.13355 0.03165 0.05799 0.20325 5 2 O 1S -0.14364 -0.00050 -0.12566 0.02632 -0.15315 6 1PX 0.11167 0.23593 -0.02284 0.12729 0.31792 7 1PY -0.27360 0.06628 -0.21350 0.04256 -0.00409 8 1PZ 0.09829 0.21835 -0.10824 -0.11795 -0.29428 9 3 C 1S -0.09886 0.01920 -0.03060 0.00001 0.14283 10 1PX 0.32124 0.22114 0.05172 -0.00011 -0.31603 11 1PY -0.00007 0.00005 -0.00008 -0.15656 -0.00015 12 1PZ -0.05321 0.41439 -0.23576 -0.00007 0.15164 13 4 C 1S -0.07134 0.01615 -0.04092 0.03965 -0.02152 14 1PX -0.05309 0.09274 -0.14227 0.10802 -0.25441 15 1PY 0.25483 -0.06629 0.09475 -0.02872 -0.18049 16 1PZ 0.25130 0.13362 0.03157 -0.05788 0.20296 17 5 H 1S -0.26672 0.00227 -0.09422 -0.08639 -0.07248 18 6 H 1S -0.07024 0.30829 -0.16746 -0.00008 0.15705 19 7 H 1S -0.23987 -0.20493 -0.00452 0.00009 0.25926 20 8 H 1S -0.26671 0.00223 -0.09420 0.08634 -0.07196 21 9 O 1S -0.14364 -0.00051 -0.12566 -0.02639 -0.15325 22 1PX 0.11171 0.23585 -0.02278 -0.12731 0.31756 23 1PY 0.27361 -0.06619 0.21342 0.04272 0.00398 24 1PZ 0.09815 0.21843 -0.10833 0.11780 -0.29396 25 10 C 1S 0.02668 -0.01469 0.05586 -0.22117 0.00946 26 1PX 0.01835 -0.11311 0.03106 0.13851 -0.00553 27 1PY -0.12925 0.12155 0.29060 -0.17469 -0.02451 28 1PZ 0.03995 -0.06281 0.01495 0.00384 0.08083 29 11 H 1S -0.07859 0.08651 0.20890 -0.24497 -0.01425 30 12 C 1S 0.02669 -0.01463 0.05580 0.22117 0.00921 31 1PX 0.01839 -0.11322 0.03101 -0.13858 -0.00555 32 1PY 0.12928 -0.12156 -0.29052 -0.17467 0.02463 33 1PZ 0.03985 -0.06272 0.01517 -0.00372 0.08073 34 13 H 1S -0.07859 0.08653 0.20882 0.24498 -0.01440 35 14 C 1S -0.01426 0.02938 0.03582 0.23070 0.01922 36 1PX -0.06884 0.07037 0.19178 0.12895 0.05202 37 1PY -0.06250 0.03259 0.19557 0.13110 -0.06953 38 1PZ 0.11716 -0.16562 -0.15880 -0.10417 0.04297 39 15 H 1S -0.10089 0.11988 0.21939 0.25447 -0.01391 40 16 C 1S -0.01425 0.02933 0.03593 -0.23071 0.01935 41 1PX -0.06883 0.07034 0.19173 -0.12885 0.05215 42 1PY 0.06260 -0.03269 -0.19580 0.13125 0.06947 43 1PZ 0.11710 -0.16557 -0.15868 0.10404 0.04275 44 17 H 1S -0.10088 0.11982 0.21948 -0.25445 -0.01369 45 18 C 1S -0.03708 -0.02636 0.01676 -0.16836 -0.00847 46 1PX 0.01442 -0.23286 0.02046 0.00302 0.01519 47 1PY 0.03128 -0.06313 -0.14506 0.06470 -0.02056 48 1PZ -0.12961 0.02852 0.14814 -0.17460 -0.08612 49 19 H 1S -0.05288 0.16719 0.04686 -0.12668 -0.02183 50 20 H 1S -0.07538 -0.08126 0.11861 -0.17285 -0.03370 51 21 C 1S -0.03706 -0.02630 0.01673 0.16838 -0.00860 52 1PX 0.01442 -0.23282 0.02051 -0.00302 0.01529 53 1PY -0.03136 0.06326 0.14515 0.06482 0.02045 54 1PZ -0.12957 0.02850 0.14801 0.17460 -0.08635 55 22 H 1S -0.05286 0.16722 0.04682 0.12668 -0.02200 56 23 H 1S -0.07537 -0.08118 0.11860 0.17289 -0.03383 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50086 1 1 C 1S 0.19173 0.03208 0.03614 -0.03505 0.06873 2 1PX 0.17322 -0.05643 0.03745 0.02232 0.08304 3 1PY 0.11851 0.02011 -0.06594 -0.00424 -0.37830 4 1PZ -0.25288 -0.04577 -0.06032 0.03317 0.18575 5 2 O 1S -0.08283 -0.00333 0.04433 0.01811 0.12836 6 1PX -0.27854 0.12113 -0.04542 0.06780 0.01409 7 1PY -0.12345 0.01063 0.06051 0.07695 0.29002 8 1PZ 0.15989 0.06686 0.07981 0.10113 0.06284 9 3 C 1S 0.00011 0.04248 -0.00936 -0.00012 -0.06158 10 1PX -0.00019 0.16914 0.03558 -0.00083 -0.35327 11 1PY 0.33311 0.00007 -0.00004 -0.03273 0.00018 12 1PZ -0.00002 0.31626 0.06645 0.00027 0.10008 13 4 C 1S -0.19178 0.03203 0.03619 0.03534 0.06855 14 1PX -0.17362 -0.05645 0.03746 -0.02199 0.08319 15 1PY 0.11840 -0.02011 0.06587 -0.00259 0.37844 16 1PZ 0.25312 -0.04576 -0.06040 -0.03229 0.18568 17 5 H 1S 0.31453 0.03727 0.01930 -0.02211 -0.23003 18 6 H 1S 0.00009 0.24266 0.03330 0.00003 -0.00031 19 7 H 1S 0.00020 -0.16509 -0.04645 0.00049 0.20867 20 8 H 1S -0.31463 0.03725 0.01936 0.02107 -0.23018 21 9 O 1S 0.08257 -0.00332 0.04427 -0.01755 0.12846 22 1PX 0.27900 0.12115 -0.04549 -0.06761 0.01428 23 1PY -0.12356 -0.01067 -0.06035 0.07561 -0.29038 24 1PZ -0.16029 0.06691 0.07987 -0.10095 0.06338 25 10 C 1S -0.11592 -0.02141 0.01451 -0.08574 0.00400 26 1PX -0.01809 0.20345 -0.15324 -0.15787 0.00653 27 1PY -0.06132 0.01611 0.04547 0.38783 -0.01239 28 1PZ -0.04886 -0.02936 0.35749 -0.06324 -0.01670 29 11 H 1S -0.09272 -0.02017 0.03743 0.26620 -0.01342 30 12 C 1S 0.11595 -0.02139 0.01446 0.08575 0.00362 31 1PX 0.01803 0.20341 -0.15326 0.15808 0.00576 32 1PY -0.06129 -0.01634 -0.04511 0.38786 0.01068 33 1PZ 0.04914 -0.02940 0.35749 0.06280 -0.01698 34 13 H 1S 0.09274 -0.02005 0.03740 -0.26624 -0.01223 35 14 C 1S 0.05171 -0.00176 -0.00944 -0.01734 -0.01880 36 1PX 0.03374 0.00233 0.24116 0.18618 0.03744 37 1PY 0.02456 0.11411 -0.27998 0.02420 0.16940 38 1PZ -0.07524 0.12491 -0.07035 -0.24724 -0.07055 39 15 H 1S 0.08437 -0.01874 0.02544 0.19968 0.10346 40 16 C 1S -0.05168 -0.00179 -0.00947 0.01726 -0.01887 41 1PX -0.03359 0.00226 0.24123 -0.18612 0.03824 42 1PY 0.02480 -0.11402 0.27988 0.02374 -0.16957 43 1PZ 0.07525 0.12497 -0.07050 0.24689 -0.07157 44 17 H 1S -0.08437 -0.01876 0.02537 -0.19928 0.10439 45 18 C 1S -0.07159 -0.02981 -0.00609 0.03423 0.00912 46 1PX 0.03921 0.37892 0.19580 0.19739 0.07074 47 1PY 0.02604 -0.00865 -0.26788 0.01283 0.07321 48 1PZ -0.10059 0.20927 -0.22511 -0.13322 -0.00850 49 19 H 1S -0.08449 -0.18900 -0.10308 -0.14760 -0.06195 50 20 H 1S -0.07035 0.26058 0.04166 0.04033 0.01842 51 21 C 1S 0.07157 -0.02975 -0.00611 -0.03419 0.00927 52 1PX -0.03919 0.37893 0.19592 -0.19699 0.07161 53 1PY 0.02624 0.00868 0.26765 0.01268 -0.07329 54 1PZ 0.10036 0.20932 -0.22532 0.13323 -0.00899 55 22 H 1S 0.08445 -0.18901 -0.10309 0.14727 -0.06260 56 23 H 1S 0.07028 0.26062 0.04161 -0.04014 0.01862 21 22 23 24 25 O O O O O Eigenvalues -- -0.49231 -0.48979 -0.47427 -0.46324 -0.43305 1 1 C 1S 0.01085 -0.07848 0.00357 -0.01105 0.01933 2 1PX -0.00332 0.06757 -0.17465 -0.23596 0.05481 3 1PY -0.12797 0.02947 -0.03144 -0.18114 0.01866 4 1PZ 0.04968 -0.19007 -0.06354 -0.23228 0.04650 5 2 O 1S 0.02834 0.18110 -0.07005 0.03584 0.00045 6 1PX -0.00011 -0.24845 -0.19532 -0.15031 0.21374 7 1PY 0.07237 0.52861 -0.27040 0.08534 0.00774 8 1PZ -0.00814 -0.11961 -0.37889 -0.16095 0.27546 9 3 C 1S -0.03245 0.00001 0.00001 -0.04676 0.00002 10 1PX -0.11583 -0.00006 0.00000 0.07384 -0.00002 11 1PY 0.00002 -0.21962 0.07714 0.00004 0.00726 12 1PZ -0.00505 0.00000 -0.00011 0.24119 -0.00011 13 4 C 1S 0.01084 0.07850 -0.00354 -0.01108 -0.01933 14 1PX -0.00332 -0.06749 0.17489 -0.23581 -0.05464 15 1PY 0.12802 0.02954 -0.03160 0.18102 0.01842 16 1PZ 0.04961 0.19016 0.06379 -0.23234 -0.04643 17 5 H 1S -0.08637 0.08721 -0.01578 -0.03598 0.01345 18 6 H 1S -0.01921 -0.00005 -0.00007 0.20763 -0.00008 19 7 H 1S 0.07125 0.00004 0.00004 -0.15805 0.00006 20 8 H 1S -0.08640 -0.08722 0.01578 -0.03593 -0.01333 21 9 O 1S 0.02833 -0.18113 0.07004 0.03584 -0.00048 22 1PX -0.00013 0.24865 0.19525 -0.15009 -0.21359 23 1PY -0.07234 0.52864 -0.27020 -0.08539 0.00774 24 1PZ -0.00814 0.11936 0.37915 -0.16056 -0.27535 25 10 C 1S -0.01072 -0.00470 -0.01376 0.01669 -0.03819 26 1PX 0.03078 0.05485 0.08390 0.21096 0.15274 27 1PY 0.07745 0.05118 0.21811 -0.03107 0.11150 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0.05159 0.41138 -0.17396 36 1PX -0.12535 0.01525 -0.02695 -0.13002 -0.04908 37 1PY 0.03220 -0.02177 0.00573 -0.04687 -0.09445 38 1PZ 0.14410 0.00547 0.02691 0.08526 0.05063 39 15 H 1S 0.11831 0.03722 -0.01884 -0.18650 0.22851 40 16 C 1S 0.04269 -0.04750 -0.05158 -0.41133 -0.17379 41 1PX -0.12539 0.01534 0.02689 0.12961 -0.04898 42 1PY -0.03187 0.02174 0.00570 -0.04698 0.09449 43 1PZ 0.14410 0.00540 -0.02683 -0.08479 0.05051 44 17 H 1S 0.11821 0.03724 0.01892 0.18697 0.22832 45 18 C 1S 0.06156 -0.02224 -0.00185 -0.08797 -0.12989 46 1PX 0.38354 0.04430 0.01776 0.08850 -0.04495 47 1PY -0.03423 0.00035 0.01897 0.01886 0.04122 48 1PZ 0.05087 0.01766 0.00386 0.06435 -0.09306 49 19 H 1S 0.30649 0.05263 0.02893 0.14681 0.08188 50 20 H 1S -0.35505 -0.02567 -0.00711 -0.03092 0.17569 51 21 C 1S 0.06148 -0.02221 0.00187 0.08806 -0.12988 52 1PX 0.38347 0.04430 -0.01780 -0.08851 -0.04499 53 1PY 0.03413 -0.00036 0.01899 0.01889 -0.04129 54 1PZ 0.05103 0.01768 -0.00389 -0.06453 -0.09307 55 22 H 1S 0.30647 0.05260 -0.02899 -0.14687 0.08185 56 23 H 1S -0.35501 -0.02569 0.00714 0.03097 0.17574 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23073 0.23449 0.23711 0.23926 1 1 C 1S -0.00290 -0.01427 -0.00691 0.00474 0.00408 2 1PX -0.00100 -0.00286 -0.01419 -0.01211 -0.00100 3 1PY -0.00076 -0.01269 -0.02186 -0.00370 -0.01156 4 1PZ -0.00157 0.00163 0.00439 0.00306 0.00905 5 2 O 1S -0.00009 0.00125 -0.00093 -0.00095 -0.00030 6 1PX -0.00272 0.00201 0.00144 0.00702 0.00114 7 1PY -0.00380 0.00066 0.00269 0.00712 0.00351 8 1PZ -0.00369 -0.00979 -0.00166 0.01178 0.00208 9 3 C 1S -0.00001 0.02494 0.00002 0.00006 -0.00006 10 1PX 0.00000 -0.00726 -0.00001 -0.00002 0.00003 11 1PY -0.00716 0.00000 0.00113 0.01216 0.00394 12 1PZ -0.00001 0.02458 0.00003 0.00006 -0.00008 13 4 C 1S 0.00294 -0.01427 0.00688 -0.00476 -0.00404 14 1PX 0.00101 -0.00288 0.01418 0.01213 0.00097 15 1PY -0.00079 0.01273 -0.02185 -0.00369 -0.01159 16 1PZ 0.00155 0.00163 -0.00438 -0.00307 -0.00901 17 5 H 1S -0.00180 0.01982 0.02896 0.00349 0.00981 18 6 H 1S 0.00003 -0.05197 -0.00005 -0.00014 0.00015 19 7 H 1S 0.00000 -0.01281 -0.00001 -0.00003 0.00003 20 8 H 1S 0.00173 0.01985 -0.02893 -0.00347 -0.00984 21 9 O 1S 0.00009 0.00125 0.00094 0.00096 0.00029 22 1PX 0.00271 0.00202 -0.00144 -0.00702 -0.00113 23 1PY -0.00379 -0.00068 0.00270 0.00713 0.00348 24 1PZ 0.00370 -0.00978 0.00164 -0.01182 -0.00201 25 10 C 1S -0.09366 0.18448 0.18519 0.09372 -0.00784 26 1PX -0.07724 0.02569 -0.05272 0.08318 -0.07846 27 1PY -0.05231 0.20396 0.20883 -0.04563 0.32549 28 1PZ 0.00143 -0.03766 0.03984 -0.08553 -0.03305 29 11 H 1S 0.10296 -0.30076 -0.29265 -0.01167 -0.25921 30 12 C 1S 0.09356 0.18469 -0.18498 -0.09362 0.00786 31 1PX 0.07724 0.02557 0.05274 -0.08345 0.07902 32 1PY -0.05229 -0.20414 0.20856 -0.04558 0.32544 33 1PZ -0.00139 -0.03736 -0.03996 0.08595 0.03211 34 13 H 1S -0.10285 -0.30100 0.29232 0.01156 0.25917 35 14 C 1S 0.04177 -0.20607 0.31075 -0.03024 0.08628 36 1PX -0.00137 -0.08905 0.15961 0.15223 -0.20065 37 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0.04277 -0.27820 -0.13913 56 V Eigenvalues -- 0.23991 1 1 C 1S 0.00727 2 1PX -0.00839 3 1PY 0.00433 4 1PZ 0.00739 5 2 O 1S -0.00268 6 1PX 0.00290 7 1PY 0.00667 8 1PZ 0.01519 9 3 C 1S -0.02693 10 1PX 0.01302 11 1PY 0.00000 12 1PZ -0.03738 13 4 C 1S 0.00727 14 1PX -0.00836 15 1PY -0.00429 16 1PZ 0.00743 17 5 H 1S -0.00404 18 6 H 1S 0.07139 19 7 H 1S 0.01444 20 8 H 1S -0.00402 21 9 O 1S -0.00268 22 1PX 0.00288 23 1PY -0.00666 24 1PZ 0.01517 25 10 C 1S 0.02734 26 1PX 0.12083 27 1PY 0.00185 28 1PZ -0.17854 29 11 H 1S -0.01435 30 12 C 1S 0.02687 31 1PX 0.12028 32 1PY -0.00327 33 1PZ -0.17841 34 13 H 1S -0.01508 35 14 C 1S -0.21758 36 1PX -0.02857 37 1PY -0.17096 38 1PZ 0.06923 39 15 H 1S 0.26420 40 16 C 1S -0.21723 41 1PX -0.02979 42 1PY 0.17194 43 1PZ 0.07057 44 17 H 1S 0.26577 45 18 C 1S 0.31626 46 1PX -0.06452 47 1PY -0.18781 48 1PZ 0.08932 49 19 H 1S -0.30333 50 20 H 1S -0.23664 51 21 C 1S 0.31623 52 1PX -0.06495 53 1PY 0.18821 54 1PZ 0.08963 55 22 H 1S -0.30385 56 23 H 1S -0.23670 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0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857454 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862202 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.258235 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857446 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862208 Mulliken charges: 1 1 C 0.006878 2 O -0.425812 3 C 0.208687 4 C 0.006904 5 H 0.176762 6 H 0.123794 7 H 0.128140 8 H 0.176748 9 O -0.425859 10 C -0.080843 11 H 0.129825 12 C -0.080733 13 H 0.129819 14 C -0.201335 15 H 0.142130 16 C -0.201425 17 H 0.142137 18 C -0.258269 19 H 0.142546 20 H 0.137798 21 C -0.258235 22 H 0.142554 23 H 0.137792 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.183640 2 O -0.425812 3 C 0.460620 4 C 0.183652 9 O -0.425859 10 C 0.048982 12 C 0.049086 14 C -0.059205 16 C -0.059288 18 C 0.022074 21 C 0.022112 APT charges: 1 1 C 0.173936 2 O -0.611984 3 C 0.403159 4 C 0.173647 5 H 0.142959 6 H 0.065685 7 H 0.102884 8 H 0.143007 9 O -0.611778 10 C -0.040618 11 H 0.120360 12 C -0.040436 13 H 0.120392 14 C -0.239676 15 H 0.168948 16 C -0.239974 17 H 0.168982 18 C -0.258933 19 H 0.127622 20 H 0.131499 21 C -0.258910 22 H 0.127626 23 H 0.131504 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.316895 2 O -0.611984 3 C 0.571728 4 C 0.316654 9 O -0.611778 10 C 0.079742 12 C 0.079956 14 C -0.070728 16 C -0.070992 18 C 0.000189 21 C 0.000220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0684 Y= 0.0004 Z= 0.2342 Tot= 0.2440 N-N= 3.833634550469D+02 E-N=-6.904608437906D+02 KE=-3.754905356691D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169893 -1.024686 2 O -1.083894 -1.115502 3 O -1.061950 -0.869011 4 O -0.971853 -0.974421 5 O -0.947500 -0.964120 6 O -0.943822 -0.982716 7 O -0.870948 -0.804200 8 O -0.805737 -0.745572 9 O -0.783585 -0.807168 10 O -0.764680 -0.793703 11 O -0.657740 -0.622418 12 O -0.646359 -0.619379 13 O -0.624526 -0.617287 14 O -0.599617 -0.643693 15 O -0.572015 -0.472081 16 O -0.570929 -0.540385 17 O -0.558002 -0.580335 18 O -0.524326 -0.499596 19 O -0.503390 -0.527376 20 O -0.500864 -0.465141 21 O -0.492307 -0.516482 22 O -0.489790 -0.350401 23 O -0.474268 -0.404869 24 O -0.463238 -0.468010 25 O -0.433052 -0.424585 26 O -0.424098 -0.433298 27 O -0.422741 -0.444421 28 O -0.392722 -0.386272 29 O -0.308196 -0.376314 30 O -0.301898 -0.301082 31 V 0.011606 -0.282772 32 V 0.014579 -0.299761 33 V 0.058982 -0.187662 34 V 0.079001 -0.152302 35 V 0.086246 -0.259061 36 V 0.109592 -0.133740 37 V 0.150534 -0.219136 38 V 0.153203 -0.229133 39 V 0.158996 -0.146434 40 V 0.166135 -0.166986 41 V 0.177836 -0.273426 42 V 0.179297 -0.222144 43 V 0.184525 -0.186229 44 V 0.185228 -0.246040 45 V 0.194144 -0.229561 46 V 0.202630 -0.265663 47 V 0.207600 -0.260452 48 V 0.208744 -0.242824 49 V 0.213933 -0.269471 50 V 0.217962 -0.266523 51 V 0.223412 -0.252213 52 V 0.230726 -0.264175 53 V 0.234488 -0.249914 54 V 0.237115 -0.260405 55 V 0.239256 -0.215182 56 V 0.239907 -0.249476 Total kinetic energy from orbitals=-3.754905356691D+01 Exact polarizability: 100.989 -0.007 86.916 -7.313 -0.005 62.029 Approx polarizability: 81.499 -0.008 83.843 -10.177 -0.009 46.268 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 --- -958.9625 -3.5005 -2.3978 -0.6790 -0.0081 0.8676 Low frequencies --- 2.9508 90.7507 111.9452 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9810871 7.8630742 13.0192205 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 -- -958.9625 90.7506 111.9451 Red. masses -- 6.6456 4.4313 5.2234 Frc consts -- 3.6007 0.0215 0.0386 IR Inten -- 15.7861 0.2218 0.7023 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.14 0.19 0.05 -0.04 -0.06 0.05 0.11 0.10 2 8 0.00 -0.01 -0.01 0.01 0.09 -0.17 0.03 0.03 0.18 3 6 0.02 0.00 -0.01 0.00 0.18 0.00 0.00 -0.02 0.00 4 6 0.26 -0.14 0.19 -0.05 -0.04 0.06 -0.05 0.11 -0.10 5 1 -0.30 -0.13 -0.28 0.03 -0.16 -0.18 -0.21 0.12 -0.01 6 1 0.01 0.00 -0.01 0.00 0.32 0.00 0.00 -0.20 0.00 7 1 0.02 0.00 -0.01 0.00 0.13 0.00 0.00 0.05 0.00 8 1 -0.30 0.13 -0.28 -0.03 -0.16 0.18 0.21 0.12 0.01 9 8 0.00 0.01 -0.01 -0.01 0.09 0.17 -0.03 0.03 -0.18 10 6 -0.31 -0.07 -0.12 -0.20 -0.07 0.01 -0.23 -0.09 -0.19 11 1 -0.01 -0.02 -0.02 -0.29 -0.07 0.07 -0.23 -0.09 -0.21 12 6 -0.31 0.07 -0.12 0.20 -0.07 -0.01 0.23 -0.09 0.19 13 1 -0.01 0.02 -0.02 0.29 -0.07 -0.07 0.23 -0.09 0.21 14 6 0.04 -0.11 -0.05 -0.08 0.07 0.02 -0.09 -0.06 -0.09 15 1 0.15 0.05 0.16 -0.13 0.17 0.05 -0.15 -0.07 -0.14 16 6 0.04 0.11 -0.05 0.08 0.07 -0.02 0.09 -0.06 0.09 17 1 0.15 -0.05 0.16 0.13 0.17 -0.05 0.15 -0.07 0.14 18 6 0.01 0.00 0.02 0.08 -0.15 -0.02 0.00 0.01 0.06 19 1 0.01 0.01 0.07 0.10 -0.26 -0.08 -0.06 0.03 -0.09 20 1 0.04 -0.02 -0.04 0.07 -0.10 0.01 -0.15 0.07 0.23 21 6 0.01 0.00 0.02 -0.08 -0.15 0.02 0.00 0.01 -0.06 22 1 0.01 -0.01 0.07 -0.10 -0.26 0.08 0.06 0.03 0.09 23 1 0.04 0.02 -0.04 -0.07 -0.10 -0.01 0.15 0.07 -0.23 4 5 6 A A A Frequencies -- 166.4552 207.8422 214.4857 Red. masses -- 2.4617 4.3839 1.9847 Frc consts -- 0.0402 0.1116 0.0538 IR Inten -- 8.9357 9.8865 0.0540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 -0.02 0.00 -0.04 -0.02 0.08 0.01 2 8 0.01 0.00 -0.07 0.15 0.01 0.19 -0.06 0.02 0.00 3 6 0.22 0.00 0.20 0.01 0.00 0.01 0.00 -0.01 0.00 4 6 0.00 0.00 -0.07 -0.02 0.00 -0.04 0.02 0.08 -0.01 5 1 -0.01 0.00 -0.07 -0.09 0.01 -0.05 -0.04 0.11 0.03 6 1 0.65 0.00 0.15 -0.27 0.00 0.05 0.00 -0.01 0.00 7 1 0.09 0.00 0.61 0.09 0.00 -0.25 0.00 -0.06 0.00 8 1 -0.01 0.00 -0.07 -0.09 -0.01 -0.05 0.04 0.11 -0.03 9 8 0.01 0.00 -0.07 0.15 -0.01 0.19 0.06 0.02 0.00 10 6 -0.04 0.00 0.00 -0.01 0.00 -0.08 0.01 -0.03 -0.01 11 1 -0.05 0.00 -0.01 0.01 0.00 -0.10 0.10 -0.02 -0.01 12 6 -0.04 0.00 0.00 -0.01 0.00 -0.08 -0.01 -0.03 0.01 13 1 -0.05 0.00 -0.01 0.01 0.00 -0.10 -0.10 -0.02 0.01 14 6 -0.01 0.00 0.04 0.07 0.00 0.03 0.03 -0.06 0.02 15 1 0.02 0.00 0.06 0.17 0.00 0.11 0.08 -0.07 0.06 16 6 -0.01 0.00 0.04 0.07 0.00 0.03 -0.03 -0.06 -0.02 17 1 0.02 0.00 0.06 0.17 0.00 0.11 -0.08 -0.07 -0.06 18 6 -0.08 0.00 -0.01 -0.20 0.00 -0.13 0.15 -0.01 0.05 19 1 -0.07 -0.02 -0.02 -0.24 -0.01 -0.27 0.30 -0.17 0.29 20 1 -0.08 0.01 0.00 -0.32 0.00 -0.03 0.41 0.19 -0.09 21 6 -0.08 0.00 -0.01 -0.20 0.00 -0.13 -0.15 -0.01 -0.05 22 1 -0.07 0.02 -0.02 -0.24 0.01 -0.27 -0.30 -0.17 -0.29 23 1 -0.08 -0.01 0.00 -0.32 0.00 -0.03 -0.41 0.19 0.09 7 8 9 A A A Frequencies -- 226.7861 258.3813 357.7979 Red. masses -- 4.7411 4.7864 2.7923 Frc consts -- 0.1437 0.1883 0.2106 IR Inten -- 0.4109 0.8409 1.8023 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.16 -0.01 0.05 0.00 -0.12 0.11 0.01 0.13 2 8 0.25 -0.02 0.13 0.19 0.01 0.04 -0.02 -0.01 -0.03 3 6 0.00 0.06 0.00 0.10 0.00 -0.09 0.01 0.00 0.02 4 6 -0.07 -0.16 0.01 0.05 0.00 -0.12 0.11 -0.01 0.13 5 1 0.11 -0.22 -0.06 0.02 0.00 -0.13 0.13 0.00 0.13 6 1 0.00 -0.08 0.00 -0.09 0.00 -0.07 0.08 0.00 0.01 7 1 0.00 0.31 0.00 0.16 0.00 -0.28 -0.01 0.00 0.09 8 1 -0.11 -0.22 0.06 0.02 0.00 -0.13 0.13 0.00 0.13 9 8 -0.25 -0.02 -0.13 0.19 -0.01 0.04 -0.02 0.01 -0.03 10 6 -0.01 0.04 0.02 -0.09 0.01 0.09 0.11 0.02 0.05 11 1 -0.04 0.04 0.00 -0.11 0.01 0.12 0.26 0.05 0.14 12 6 0.01 0.04 -0.02 -0.09 -0.01 0.09 0.11 -0.02 0.05 13 1 0.04 0.04 0.00 -0.11 -0.01 0.12 0.26 -0.05 0.14 14 6 0.01 0.07 0.03 -0.24 0.00 -0.07 -0.06 0.00 -0.13 15 1 0.04 0.09 0.07 -0.40 -0.01 -0.21 -0.18 0.00 -0.23 16 6 -0.01 0.07 -0.03 -0.24 0.00 -0.07 -0.06 0.00 -0.13 17 1 -0.04 0.09 -0.07 -0.40 0.01 -0.21 -0.18 0.00 -0.23 18 6 0.12 0.04 0.02 0.01 0.00 0.11 -0.11 0.00 -0.02 19 1 0.22 -0.09 0.19 0.02 0.01 0.17 -0.19 0.00 -0.24 20 1 0.31 0.18 -0.09 0.06 0.00 0.06 -0.30 -0.01 0.15 21 6 -0.12 0.04 -0.02 0.01 0.00 0.11 -0.11 0.00 -0.02 22 1 -0.22 -0.09 -0.19 0.02 -0.01 0.17 -0.19 0.00 -0.24 23 1 -0.31 0.18 0.09 0.06 0.00 0.06 -0.30 0.01 0.15 10 11 12 A A A Frequencies -- 452.5143 517.8429 558.1712 Red. masses -- 2.6276 4.4195 4.9170 Frc consts -- 0.3170 0.6983 0.9026 IR Inten -- 1.7747 0.6685 0.0530 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.08 -0.12 0.01 -0.13 0.23 0.00 0.22 2 8 -0.02 -0.02 -0.03 0.01 0.01 0.04 -0.02 -0.04 -0.08 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.10 -0.01 -0.08 0.12 0.01 0.13 -0.23 0.00 -0.22 5 1 0.04 -0.02 0.03 -0.16 -0.03 -0.16 0.25 0.05 0.24 6 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 8 1 -0.04 -0.02 -0.03 0.16 -0.03 0.16 -0.25 0.05 -0.24 9 8 0.02 -0.02 0.03 -0.01 0.01 -0.04 0.02 -0.04 0.08 10 6 -0.08 -0.02 -0.04 0.04 0.03 -0.13 0.08 0.05 -0.05 11 1 -0.03 -0.01 -0.07 -0.09 0.01 -0.01 0.11 0.07 0.11 12 6 0.08 -0.02 0.04 -0.04 0.03 0.13 -0.08 0.05 0.05 13 1 0.03 -0.01 0.07 0.09 0.01 0.01 -0.11 0.07 -0.11 14 6 0.14 0.00 0.15 0.16 0.13 -0.04 0.03 0.11 -0.15 15 1 0.42 0.06 0.43 0.37 0.06 0.10 -0.07 0.00 -0.30 16 6 -0.14 0.00 -0.15 -0.16 0.13 0.04 -0.03 0.11 0.15 17 1 -0.42 0.06 -0.43 -0.37 0.06 -0.10 0.07 0.00 0.30 18 6 0.00 0.05 -0.01 -0.05 -0.17 0.17 -0.02 -0.09 0.09 19 1 -0.06 0.08 -0.13 -0.06 -0.12 0.17 0.04 -0.10 0.24 20 1 -0.12 0.05 0.10 -0.10 -0.14 0.23 0.10 -0.05 0.01 21 6 0.00 0.05 0.01 0.04 -0.17 -0.17 0.02 -0.09 -0.09 22 1 0.06 0.08 0.13 0.06 -0.12 -0.17 -0.04 -0.10 -0.24 23 1 0.12 0.05 -0.10 0.10 -0.14 -0.23 -0.10 -0.05 -0.01 13 14 15 A A A Frequencies -- 571.8254 696.3153 770.5364 Red. masses -- 5.9357 6.8908 5.6686 Frc consts -- 1.1435 1.9685 1.9829 IR Inten -- 1.9441 0.6831 4.7926 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.09 -0.14 0.02 0.14 0.12 0.25 -0.17 2 8 0.01 0.01 -0.01 -0.01 0.37 0.00 0.16 -0.15 -0.10 3 6 0.01 0.00 -0.01 0.22 0.00 -0.18 0.00 -0.17 0.00 4 6 0.07 0.00 0.09 -0.14 -0.02 0.14 -0.12 0.25 0.17 5 1 0.11 -0.03 0.08 0.17 -0.31 -0.08 0.14 0.27 -0.15 6 1 0.02 0.00 -0.01 0.36 0.00 -0.21 0.00 0.09 0.00 7 1 0.02 0.00 -0.01 0.24 0.00 -0.19 0.00 0.13 0.00 8 1 0.11 0.03 0.08 0.17 0.31 -0.08 -0.14 0.27 0.15 9 8 0.01 0.00 -0.01 -0.01 -0.37 0.00 -0.16 -0.15 0.10 10 6 -0.03 0.35 -0.03 0.00 -0.02 -0.01 -0.04 0.07 -0.02 11 1 0.02 0.33 -0.04 -0.05 -0.03 -0.04 0.31 0.13 0.18 12 6 -0.03 -0.35 -0.03 0.00 0.02 -0.01 0.04 0.07 0.02 13 1 0.02 -0.33 -0.04 -0.05 0.03 -0.04 -0.31 0.13 -0.18 14 6 -0.15 0.02 0.16 0.01 0.00 -0.01 -0.06 -0.04 0.03 15 1 0.00 -0.19 0.11 0.01 0.01 0.00 0.00 -0.03 0.08 16 6 -0.15 -0.02 0.16 0.01 0.00 -0.01 0.06 -0.04 -0.03 17 1 0.00 0.19 0.10 0.01 -0.01 0.00 0.00 -0.03 -0.08 18 6 0.05 -0.04 -0.19 -0.02 0.00 -0.01 0.01 -0.02 0.03 19 1 0.09 0.05 0.02 0.02 -0.05 0.04 -0.02 -0.03 -0.08 20 1 0.16 0.12 -0.20 0.03 0.03 -0.03 -0.09 -0.04 0.11 21 6 0.05 0.04 -0.19 -0.02 0.00 -0.01 -0.01 -0.02 -0.03 22 1 0.09 -0.05 0.02 0.02 0.05 0.04 0.02 -0.03 0.07 23 1 0.16 -0.12 -0.20 0.03 -0.03 -0.03 0.09 -0.04 -0.11 16 17 18 A A A Frequencies -- 772.0592 792.4211 829.4283 Red. masses -- 1.2637 1.1543 2.3440 Frc consts -- 0.4438 0.4270 0.9501 IR Inten -- 8.7697 63.8904 11.0597 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.03 -0.02 0.02 -0.03 -0.07 -0.07 0.05 2 8 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 4 6 0.02 0.02 0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 5 1 0.22 0.08 0.20 -0.11 -0.01 -0.08 0.25 0.10 0.32 6 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 7 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.05 0.00 8 1 0.22 -0.08 0.20 -0.11 0.01 -0.08 -0.25 0.10 -0.32 9 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 10 6 0.00 -0.04 -0.01 0.02 0.02 0.02 -0.03 0.12 -0.02 11 1 -0.06 -0.05 -0.04 0.39 0.09 0.24 0.30 0.17 0.13 12 6 0.00 0.04 -0.01 0.02 -0.02 0.02 0.03 0.12 0.02 13 1 -0.06 0.05 -0.04 0.39 -0.09 0.24 -0.30 0.17 -0.13 14 6 0.01 0.01 -0.01 -0.03 -0.01 -0.05 -0.10 -0.07 0.06 15 1 -0.07 0.01 -0.07 0.33 0.05 0.30 0.02 -0.03 0.16 16 6 0.01 -0.01 -0.01 -0.03 0.01 -0.05 0.10 -0.07 -0.06 17 1 -0.07 -0.01 -0.07 0.33 -0.05 0.30 -0.02 -0.03 -0.16 18 6 -0.09 0.00 -0.02 -0.02 0.01 0.01 0.03 -0.04 0.10 19 1 0.15 -0.24 0.31 0.06 -0.09 0.12 -0.04 -0.05 -0.09 20 1 0.30 0.25 -0.23 0.11 0.09 -0.06 -0.16 -0.05 0.24 21 6 -0.09 0.00 -0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.10 22 1 0.15 0.24 0.31 0.06 0.09 0.12 0.04 -0.05 0.09 23 1 0.30 -0.25 -0.22 0.11 -0.09 -0.06 0.16 -0.05 -0.24 19 20 21 A A A Frequencies -- 858.8880 860.6477 933.2867 Red. masses -- 1.3224 1.1745 1.7245 Frc consts -- 0.5747 0.5126 0.8850 IR Inten -- 20.4831 19.4886 3.0772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.02 0.00 -0.02 0.01 0.02 0.02 0.01 2 8 0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 3 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 4 6 0.06 0.01 0.02 0.00 0.02 0.01 -0.02 0.02 -0.01 5 1 0.43 0.28 0.41 0.35 0.16 0.31 0.05 -0.01 -0.01 6 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 7 1 0.00 0.08 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 8 1 -0.41 0.27 -0.40 0.37 -0.17 0.33 -0.05 -0.01 0.01 9 8 -0.03 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.00 10 6 -0.01 -0.07 -0.01 -0.03 -0.02 -0.01 0.01 0.08 0.01 11 1 -0.20 -0.10 -0.09 -0.16 -0.04 -0.03 -0.43 -0.02 -0.30 12 6 0.01 -0.07 0.01 -0.03 0.03 -0.02 -0.01 0.08 -0.01 13 1 0.19 -0.10 0.09 -0.16 0.05 -0.03 0.43 -0.02 0.30 14 6 0.03 0.03 -0.02 -0.05 0.01 -0.03 0.01 -0.04 0.12 15 1 -0.01 0.04 -0.04 0.28 0.06 0.28 -0.31 -0.08 -0.18 16 6 -0.04 0.03 0.02 -0.05 -0.01 -0.03 -0.01 -0.04 -0.12 17 1 0.02 0.04 0.05 0.28 -0.06 0.28 0.31 -0.08 0.18 18 6 0.00 0.02 -0.01 0.03 0.01 0.00 -0.06 -0.03 0.05 19 1 0.00 0.04 -0.01 -0.05 0.12 -0.09 0.01 -0.06 0.20 20 1 0.00 0.06 0.01 -0.08 -0.13 0.02 0.07 -0.04 -0.07 21 6 0.00 0.02 0.01 0.03 -0.02 0.00 0.06 -0.03 -0.04 22 1 0.00 0.03 0.00 -0.05 -0.12 -0.09 -0.01 -0.06 -0.20 23 1 -0.01 0.06 -0.01 -0.08 0.13 0.02 -0.07 -0.04 0.07 22 23 24 A A A Frequencies -- 945.8626 957.8791 978.2472 Red. masses -- 1.4046 1.4636 2.1232 Frc consts -- 0.7404 0.7912 1.1971 IR Inten -- 0.1630 1.4313 45.9824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.03 0.01 0.03 2 8 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.13 -0.01 3 6 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.23 0.00 4 6 -0.01 -0.01 -0.02 0.00 -0.01 0.01 0.03 0.01 -0.03 5 1 0.13 0.18 0.19 -0.02 -0.03 -0.03 -0.43 0.29 0.14 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 7 1 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.56 0.00 8 1 0.13 -0.18 0.19 0.02 -0.03 0.03 0.43 0.29 -0.14 9 8 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.13 0.01 10 6 -0.06 -0.05 -0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 11 1 0.41 0.05 0.32 0.26 0.02 0.14 -0.05 0.00 -0.05 12 6 -0.06 0.05 -0.01 0.01 -0.04 0.00 0.00 0.01 0.00 13 1 0.41 -0.05 0.32 -0.26 0.02 -0.14 0.05 0.00 0.05 14 6 0.02 -0.01 0.06 0.10 0.03 0.07 0.01 0.00 0.01 15 1 -0.25 -0.01 -0.16 -0.40 -0.01 -0.38 -0.03 -0.02 -0.04 16 6 0.02 0.01 0.06 -0.10 0.03 -0.07 -0.01 0.00 -0.01 17 1 -0.25 0.01 -0.16 0.40 -0.01 0.38 0.03 -0.02 0.04 18 6 0.03 0.05 -0.05 0.06 0.01 0.02 0.00 0.00 -0.01 19 1 -0.02 0.15 -0.05 -0.03 0.04 -0.18 0.00 -0.02 0.00 20 1 -0.01 -0.08 -0.08 -0.13 0.03 0.18 0.03 -0.02 -0.03 21 6 0.03 -0.05 -0.05 -0.06 0.01 -0.02 0.00 0.00 0.01 22 1 -0.02 -0.15 -0.05 0.03 0.04 0.18 0.00 -0.02 0.00 23 1 -0.01 0.08 -0.08 0.13 0.03 -0.18 -0.03 -0.02 0.03 25 26 27 A A A Frequencies -- 986.9217 1000.9944 1008.2571 Red. masses -- 1.4889 2.3662 1.6368 Frc consts -- 0.8544 1.3969 0.9804 IR Inten -- 1.2120 10.6423 2.0284 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.01 0.03 -0.01 -0.01 0.00 2 8 0.03 0.00 0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 3 6 -0.13 0.00 -0.14 -0.03 0.00 0.03 0.00 0.01 0.00 4 6 0.01 0.00 0.00 0.01 0.01 0.03 0.01 -0.01 0.00 5 1 -0.01 0.01 0.00 -0.09 -0.26 -0.24 -0.01 0.02 0.02 6 1 0.66 0.00 -0.18 -0.06 0.00 0.03 0.00 0.01 0.00 7 1 -0.32 0.00 0.62 -0.02 0.00 0.00 0.00 0.01 0.00 8 1 -0.01 -0.01 0.00 -0.09 0.26 -0.24 0.01 0.02 -0.02 9 8 0.03 0.00 0.04 0.01 0.01 -0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.02 -0.07 0.09 -0.06 -0.07 -0.01 11 1 0.00 0.00 0.01 -0.33 -0.11 0.25 0.28 0.02 0.25 12 6 0.00 0.00 0.00 0.02 0.07 0.09 0.06 -0.07 0.01 13 1 0.00 0.00 0.01 -0.33 0.11 0.25 -0.28 0.02 -0.25 14 6 0.00 0.00 0.00 -0.04 0.02 0.01 -0.02 0.02 0.05 15 1 0.00 0.00 0.00 0.01 0.13 0.14 -0.15 0.20 0.07 16 6 0.00 0.00 0.00 -0.04 -0.02 0.01 0.02 0.02 -0.05 17 1 0.00 0.00 0.00 0.01 -0.13 0.14 0.15 0.20 -0.07 18 6 0.00 0.00 0.00 0.03 0.16 -0.13 -0.13 0.01 0.04 19 1 0.00 0.01 0.00 0.03 0.13 -0.09 -0.01 0.13 0.43 20 1 0.01 0.01 -0.01 0.04 0.24 -0.05 0.15 0.12 -0.14 21 6 0.00 0.00 0.00 0.03 -0.16 -0.13 0.13 0.01 -0.04 22 1 0.00 -0.01 0.00 0.03 -0.13 -0.09 0.01 0.13 -0.43 23 1 0.01 -0.01 -0.01 0.04 -0.24 -0.05 -0.15 0.12 0.14 28 29 30 A A A Frequencies -- 1029.7501 1045.1199 1052.9706 Red. masses -- 1.0698 1.8262 2.1234 Frc consts -- 0.6684 1.1752 1.3871 IR Inten -- 0.3689 41.2201 14.0601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.03 0.01 0.05 0.01 -0.01 2 8 0.02 -0.02 0.02 -0.06 -0.05 0.04 -0.02 -0.02 0.02 3 6 0.00 0.03 0.00 0.17 0.00 -0.14 0.00 0.04 0.00 4 6 0.01 0.00 -0.02 0.00 -0.03 0.01 -0.05 0.02 0.01 5 1 -0.07 0.06 0.05 -0.41 0.40 0.21 -0.05 -0.01 -0.06 6 1 0.00 0.77 0.00 0.16 0.00 -0.11 0.00 0.05 0.00 7 1 0.00 -0.62 0.00 0.14 0.00 -0.13 0.00 -0.09 0.00 8 1 0.07 0.06 -0.05 -0.41 -0.40 0.22 0.05 -0.01 0.06 9 8 -0.02 -0.02 -0.02 -0.06 0.05 0.04 0.02 -0.02 -0.02 10 6 0.00 0.01 -0.01 0.02 0.00 0.03 0.08 -0.08 0.11 11 1 0.01 0.01 -0.01 -0.16 -0.03 -0.01 -0.23 -0.12 -0.05 12 6 0.00 0.01 0.01 0.02 0.00 0.03 -0.08 -0.08 -0.11 13 1 -0.01 0.01 0.01 -0.16 0.03 -0.01 0.23 -0.12 0.05 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 15 1 0.00 -0.02 -0.01 0.02 0.02 0.03 -0.08 0.30 0.21 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 17 1 0.00 -0.02 0.01 0.02 -0.02 0.03 0.08 0.30 -0.21 18 6 0.00 0.00 -0.01 0.00 0.02 -0.02 0.04 0.01 0.13 19 1 0.01 -0.02 0.00 0.02 -0.03 -0.03 -0.08 0.26 0.04 20 1 0.01 0.00 -0.02 -0.01 0.14 0.06 -0.18 0.13 0.32 21 6 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.04 0.01 -0.13 22 1 -0.01 -0.02 0.00 0.02 0.03 -0.03 0.08 0.26 -0.04 23 1 -0.01 0.00 0.02 -0.01 -0.14 0.06 0.18 0.13 -0.32 31 32 33 A A A Frequencies -- 1068.6492 1086.3500 1108.8490 Red. masses -- 4.2531 3.3632 1.4943 Frc consts -- 2.8617 2.3385 1.0825 IR Inten -- 1.8366 30.9699 2.3780 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.03 -0.21 0.15 0.04 -0.15 0.03 0.00 -0.01 2 8 -0.14 -0.05 0.12 -0.07 0.17 0.04 -0.02 0.02 0.01 3 6 0.00 0.22 0.00 -0.12 0.00 0.11 0.00 0.00 0.00 4 6 -0.16 -0.03 0.21 0.15 -0.04 -0.15 0.03 0.00 -0.01 5 1 0.48 0.09 0.10 -0.02 0.38 0.12 -0.06 0.04 -0.01 6 1 0.00 -0.22 0.00 -0.21 0.00 0.10 -0.03 0.00 0.01 7 1 0.00 -0.36 0.00 -0.12 0.00 0.16 -0.01 0.00 0.02 8 1 -0.48 0.09 -0.10 -0.02 -0.38 0.12 -0.06 -0.04 -0.01 9 8 0.14 -0.05 -0.12 -0.07 -0.17 0.04 -0.02 -0.02 0.01 10 6 -0.02 0.03 -0.02 0.00 0.03 0.03 0.01 0.07 -0.02 11 1 0.04 0.04 0.04 -0.16 0.00 0.02 -0.22 0.05 0.27 12 6 0.02 0.03 0.02 0.00 -0.03 0.03 0.01 -0.07 -0.02 13 1 -0.04 0.04 -0.04 -0.16 0.00 0.02 -0.22 -0.05 0.27 14 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.06 0.06 -0.04 15 1 0.03 -0.08 -0.03 0.01 0.01 0.00 0.04 0.01 -0.09 16 6 0.00 -0.01 0.00 0.01 0.01 -0.01 0.06 -0.06 -0.04 17 1 -0.03 -0.08 0.03 0.01 -0.01 0.00 0.04 -0.01 -0.09 18 6 -0.02 0.00 -0.03 0.01 0.01 -0.01 -0.05 0.05 0.04 19 1 0.02 -0.06 0.01 0.04 -0.16 -0.11 -0.07 0.35 0.31 20 1 0.04 -0.03 -0.08 -0.02 0.31 0.18 0.03 -0.28 -0.19 21 6 0.02 0.00 0.03 0.01 -0.01 -0.01 -0.05 -0.05 0.04 22 1 -0.02 -0.06 -0.01 0.04 0.16 -0.11 -0.07 -0.35 0.31 23 1 -0.04 -0.03 0.08 -0.02 -0.31 0.18 0.03 0.28 -0.19 34 35 36 A A A Frequencies -- 1142.5824 1143.5665 1168.6071 Red. masses -- 1.1135 1.4774 2.0607 Frc consts -- 0.8564 1.1383 1.6581 IR Inten -- 1.0341 15.2793 119.0112 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.05 0.00 -0.06 2 8 0.00 0.00 0.00 0.02 -0.03 -0.01 -0.11 -0.04 0.09 3 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.11 0.00 -0.09 4 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.05 0.00 -0.06 5 1 0.00 0.02 0.02 0.16 -0.06 0.02 0.44 -0.33 -0.20 6 1 0.00 0.00 0.00 0.04 0.00 -0.01 -0.04 0.00 -0.03 7 1 0.00 -0.01 0.00 0.01 0.00 -0.03 0.03 0.00 0.05 8 1 0.00 0.02 -0.02 0.16 0.06 0.02 0.44 0.33 -0.20 9 8 0.00 0.00 0.00 0.02 0.03 -0.01 -0.11 0.04 0.09 10 6 -0.01 0.00 -0.02 -0.05 0.06 -0.06 -0.01 0.01 0.02 11 1 0.05 0.00 -0.09 -0.13 0.07 0.36 0.03 0.02 -0.02 12 6 0.01 0.00 0.02 -0.05 -0.06 -0.06 -0.01 -0.01 0.02 13 1 -0.05 0.00 0.09 -0.13 -0.07 0.36 0.03 -0.02 -0.02 14 6 0.00 0.00 0.00 0.05 0.04 -0.02 0.02 0.01 -0.01 15 1 -0.01 0.02 0.01 0.06 -0.11 -0.12 -0.13 0.30 0.08 16 6 0.00 0.00 0.00 0.05 -0.04 -0.02 0.02 -0.01 -0.01 17 1 0.01 0.02 -0.01 0.06 0.11 -0.12 -0.13 -0.30 0.08 18 6 0.07 0.00 0.01 0.01 0.04 0.05 0.01 -0.03 -0.01 19 1 -0.07 0.41 0.13 0.05 -0.22 -0.13 -0.01 0.02 0.02 20 1 0.01 -0.50 -0.19 -0.11 0.33 0.29 -0.01 0.04 0.03 21 6 -0.06 0.00 -0.01 0.01 -0.04 0.05 0.01 0.03 -0.01 22 1 0.07 0.41 -0.13 0.05 0.22 -0.13 -0.01 -0.02 0.02 23 1 -0.01 -0.51 0.20 -0.11 -0.33 0.29 -0.01 -0.04 0.03 37 38 39 A A A Frequencies -- 1173.5987 1189.7014 1192.1866 Red. masses -- 1.3200 1.0305 1.3216 Frc consts -- 1.0712 0.8593 1.1068 IR Inten -- 54.5825 0.2387 0.7286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.05 0.06 0.04 2 8 0.04 0.01 -0.03 0.00 0.00 0.00 -0.03 -0.05 0.03 3 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.03 0.00 4 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.05 0.06 -0.04 5 1 -0.10 0.10 0.08 0.01 0.01 0.01 0.38 -0.39 -0.22 6 1 0.02 0.00 0.01 0.00 -0.02 0.00 0.00 0.38 0.00 7 1 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.38 0.00 8 1 -0.10 -0.10 0.08 -0.01 0.01 -0.01 -0.38 -0.39 0.22 9 8 0.04 -0.01 -0.03 0.00 0.00 0.00 0.03 -0.05 -0.03 10 6 -0.02 0.03 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 11 1 0.00 0.04 0.04 0.30 -0.01 -0.49 0.01 0.00 -0.02 12 6 -0.02 -0.03 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 13 1 0.00 -0.04 0.04 -0.30 -0.01 0.49 -0.01 0.00 0.02 14 6 0.04 0.04 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 -0.25 0.60 0.17 -0.13 0.31 0.11 0.00 0.00 0.00 16 6 0.04 -0.04 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 17 1 -0.25 -0.60 0.17 0.13 0.31 -0.11 0.00 0.00 0.00 18 6 0.01 -0.05 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 1 0.00 0.01 0.02 0.04 -0.18 -0.06 -0.01 0.01 0.00 20 1 -0.03 0.06 0.07 0.00 -0.05 -0.03 0.02 -0.01 -0.01 21 6 0.01 0.05 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 22 1 0.00 -0.01 0.02 -0.04 -0.18 0.06 0.01 0.01 0.00 23 1 -0.03 -0.06 0.07 0.00 -0.05 0.03 -0.02 -0.01 0.01 40 41 42 A A A Frequencies -- 1201.3651 1271.8253 1282.0610 Red. masses -- 1.0818 1.1163 1.3968 Frc consts -- 0.9199 1.0638 1.3527 IR Inten -- 8.0417 15.4806 2.9190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 2 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 4 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 5 1 0.06 0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 6 1 -0.01 0.00 0.00 0.00 0.06 0.00 0.39 0.00 -0.03 7 1 0.00 0.00 0.01 0.00 0.06 0.00 0.10 0.00 -0.38 8 1 0.06 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 9 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 10 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.03 -0.02 11 1 0.14 0.00 -0.28 -0.02 0.00 0.04 0.08 0.01 -0.20 12 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.03 -0.02 13 1 0.14 0.00 -0.28 0.02 0.00 -0.04 0.08 -0.01 -0.20 14 6 0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 15 1 0.02 -0.05 -0.03 0.00 0.00 0.00 -0.06 0.11 0.04 16 6 0.01 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 17 1 0.02 0.05 -0.03 0.00 0.00 0.00 -0.06 -0.11 0.04 18 6 0.00 0.04 -0.01 0.02 0.03 -0.06 0.00 0.12 0.01 19 1 -0.04 0.37 0.29 0.24 -0.19 0.41 0.19 -0.29 0.17 20 1 -0.11 0.32 0.23 -0.38 -0.18 0.23 -0.23 -0.24 0.08 21 6 0.00 -0.04 -0.01 -0.02 0.03 0.06 0.00 -0.12 0.01 22 1 -0.04 -0.37 0.29 -0.24 -0.19 -0.41 0.19 0.29 0.17 23 1 -0.11 -0.32 0.23 0.38 -0.18 -0.23 -0.23 0.24 0.07 43 44 45 A A A Frequencies -- 1284.7730 1287.6838 1301.6463 Red. masses -- 1.5387 1.1833 1.5577 Frc consts -- 1.4965 1.1560 1.5550 IR Inten -- 5.1690 36.4692 5.4441 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.06 -0.05 -0.05 2 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.05 0.04 0.03 3 6 -0.06 0.00 0.05 -0.03 0.00 0.03 0.00 -0.14 0.00 4 6 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.06 -0.05 0.05 5 1 0.03 -0.01 -0.02 0.02 -0.01 -0.01 -0.11 0.15 0.09 6 1 0.58 0.00 -0.04 0.36 0.00 -0.02 0.00 0.61 0.00 7 1 0.15 0.00 -0.56 0.10 0.00 -0.35 0.00 0.64 0.00 8 1 0.03 0.01 -0.02 0.02 0.01 -0.01 0.11 0.15 -0.09 9 8 -0.01 0.01 0.01 -0.01 0.00 0.01 0.05 0.04 -0.03 10 6 -0.01 -0.03 0.04 0.00 0.02 -0.02 0.01 0.01 -0.02 11 1 -0.11 -0.02 0.23 0.05 0.01 -0.12 -0.05 0.01 0.09 12 6 -0.01 0.03 0.04 0.00 -0.02 -0.02 -0.01 0.01 0.02 13 1 -0.11 0.02 0.23 0.05 -0.01 -0.12 0.05 0.01 -0.09 14 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 15 1 0.07 -0.14 -0.05 -0.03 0.06 0.02 -0.06 0.13 0.05 16 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 17 1 0.07 0.14 -0.05 -0.03 -0.06 0.02 0.06 0.13 -0.05 18 6 0.01 -0.12 -0.06 -0.02 0.04 0.07 0.00 0.01 0.00 19 1 0.01 0.09 0.16 -0.19 0.18 -0.34 -0.02 -0.02 -0.09 20 1 -0.07 0.03 0.08 0.30 0.18 -0.18 0.05 -0.02 -0.05 21 6 0.01 0.12 -0.06 -0.02 -0.04 0.07 0.00 0.01 0.00 22 1 0.01 -0.09 0.16 -0.19 -0.18 -0.34 0.02 -0.02 0.09 23 1 -0.07 -0.03 0.08 0.30 -0.18 -0.18 -0.05 -0.02 0.05 46 47 48 A A A Frequencies -- 1305.0341 1346.7287 1384.8902 Red. masses -- 1.3363 1.8655 4.6660 Frc consts -- 1.3409 1.9935 5.2726 IR Inten -- 0.2846 20.1926 28.2954 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.10 0.30 -0.02 2 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 -0.03 -0.01 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 4 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.10 -0.30 -0.02 5 1 -0.04 0.04 0.02 -0.01 0.00 -0.01 0.38 0.11 -0.02 6 1 0.00 0.15 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 7 1 0.00 0.16 0.00 0.00 0.01 0.00 -0.03 0.00 0.03 8 1 0.04 0.04 -0.02 0.01 0.00 0.01 0.38 -0.11 -0.02 9 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.03 0.03 -0.01 10 6 -0.04 -0.02 0.07 -0.03 -0.05 0.07 -0.01 0.08 0.15 11 1 0.21 -0.01 -0.33 0.02 -0.03 0.01 -0.19 0.02 -0.08 12 6 0.04 -0.02 -0.07 0.03 -0.05 -0.07 -0.01 -0.08 0.15 13 1 -0.21 -0.01 0.33 -0.02 -0.03 -0.01 -0.19 -0.02 -0.08 14 6 -0.03 0.06 0.02 -0.01 0.03 0.00 0.07 -0.16 -0.06 15 1 0.20 -0.41 -0.15 0.10 -0.20 -0.07 -0.02 -0.06 -0.07 16 6 0.03 0.06 -0.02 0.01 0.03 0.00 0.07 0.16 -0.06 17 1 -0.20 -0.41 0.15 -0.10 -0.20 0.07 -0.02 0.06 -0.07 18 6 -0.01 -0.04 0.00 -0.04 0.11 0.13 -0.01 0.03 -0.03 19 1 -0.03 0.16 0.13 0.09 -0.42 -0.17 0.01 -0.13 -0.12 20 1 -0.03 0.16 0.10 0.01 -0.39 -0.19 0.09 -0.22 -0.21 21 6 0.01 -0.04 0.00 0.04 0.11 -0.13 -0.01 -0.03 -0.03 22 1 0.03 0.16 -0.13 -0.09 -0.42 0.17 0.01 0.13 -0.12 23 1 0.03 0.16 -0.10 -0.01 -0.39 0.19 0.09 0.22 -0.21 49 50 51 A A A Frequencies -- 1443.8491 1549.4832 1598.4650 Red. masses -- 3.5461 8.6818 7.9394 Frc consts -- 4.3555 12.2811 11.9520 IR Inten -- 2.2724 20.7546 6.8998 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 0.37 0.02 -0.01 -0.01 -0.01 2 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 4 6 0.00 0.03 0.00 0.01 -0.37 0.02 0.01 -0.01 0.01 5 1 -0.04 0.00 0.01 0.16 0.09 -0.22 -0.01 0.01 0.02 6 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 8 1 -0.04 0.00 0.01 0.16 -0.09 -0.22 0.00 0.01 -0.02 9 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 10 6 -0.14 0.01 0.18 0.12 -0.13 -0.16 -0.24 0.15 0.28 11 1 0.27 0.06 -0.35 0.07 -0.09 -0.09 0.03 0.15 -0.10 12 6 -0.14 -0.01 0.18 0.12 0.13 -0.16 0.24 0.15 -0.28 13 1 0.27 -0.06 -0.35 0.07 0.09 -0.09 -0.03 0.15 0.10 14 6 0.07 0.23 -0.07 -0.14 0.35 0.11 0.26 -0.19 -0.23 15 1 0.23 -0.19 -0.20 0.02 0.04 0.06 -0.06 0.32 0.00 16 6 0.07 -0.23 -0.07 -0.14 -0.35 0.12 -0.26 -0.19 0.23 17 1 0.23 0.19 -0.20 0.02 -0.04 0.06 0.06 0.32 0.00 18 6 0.02 0.01 -0.04 0.00 -0.02 0.02 -0.02 -0.01 0.05 19 1 0.01 -0.13 -0.15 0.01 0.10 0.11 0.02 0.10 0.16 20 1 0.03 -0.08 -0.07 -0.05 0.10 0.09 -0.04 0.05 0.05 21 6 0.02 -0.01 -0.04 0.00 0.02 0.02 0.02 -0.01 -0.05 22 1 0.01 0.13 -0.15 0.01 -0.10 0.11 -0.02 0.10 -0.16 23 1 0.03 0.08 -0.07 -0.04 -0.10 0.09 0.04 0.05 -0.06 52 53 54 A A A Frequencies -- 2651.0623 2657.0501 2673.2251 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1841 25.9245 76.2981 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.05 0.00 -0.07 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 0.05 0.00 0.74 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.64 0.00 0.17 -0.05 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.05 0.00 -0.01 0.00 0.00 0.00 0.06 0.00 0.02 19 1 0.43 0.18 -0.16 -0.02 -0.01 0.01 -0.43 -0.18 0.16 20 1 0.31 -0.17 0.36 -0.01 0.00 -0.01 -0.30 0.18 -0.36 21 6 0.05 0.00 0.01 0.00 0.00 0.00 0.06 0.00 0.02 22 1 -0.43 0.18 0.16 -0.02 0.01 0.01 -0.43 0.18 0.16 23 1 -0.31 -0.18 -0.36 -0.01 0.00 -0.01 -0.30 -0.18 -0.36 55 56 57 A A A Frequencies -- 2697.1527 2732.6493 2733.9095 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6051 IR Inten -- 30.3598 9.0455 43.2514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 0.00 0.03 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 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 6 1 -0.09 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 0.02 7 1 0.70 0.00 0.23 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 11 1 0.00 0.00 0.00 -0.02 0.13 -0.01 -0.02 0.12 -0.01 12 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 13 1 0.00 0.00 0.00 0.02 0.13 0.01 -0.02 -0.12 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 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 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.01 0.03 -0.03 -0.01 -0.02 0.03 19 1 -0.01 0.00 0.00 -0.45 -0.17 0.13 0.45 0.17 -0.13 20 1 -0.02 0.01 -0.02 0.32 -0.16 0.33 -0.32 0.15 -0.33 21 6 0.00 0.00 0.00 -0.01 0.03 0.03 -0.01 0.02 0.03 22 1 -0.01 0.00 0.00 0.45 -0.17 -0.13 0.45 -0.17 -0.13 23 1 -0.02 -0.01 -0.02 -0.32 -0.16 -0.33 -0.32 -0.15 -0.33 58 59 60 A A A Frequencies -- 2737.3212 2741.4489 2747.4983 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7794 IR Inten -- 32.1137 38.7024 176.4815 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 0.04 -0.03 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.04 0.03 5 1 -0.06 -0.16 0.17 -0.05 -0.13 0.13 -0.17 -0.44 0.46 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 -0.16 -0.17 -0.05 0.12 0.13 0.17 -0.44 -0.46 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 0.02 0.00 11 1 -0.10 0.62 -0.05 -0.10 0.65 -0.06 0.04 -0.23 0.02 12 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 0.02 0.00 13 1 0.10 0.62 0.05 -0.10 -0.64 -0.06 -0.04 -0.23 -0.02 14 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 15 1 -0.08 -0.07 0.09 -0.07 -0.07 0.09 0.04 0.03 -0.04 16 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 17 1 0.08 -0.07 -0.09 -0.07 0.06 0.08 -0.04 0.03 0.04 18 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.09 0.03 -0.03 -0.09 -0.03 0.03 -0.02 -0.01 0.01 20 1 -0.06 0.03 -0.06 0.05 -0.02 0.05 0.01 0.00 0.01 21 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.09 0.03 0.03 -0.09 0.03 0.03 0.02 -0.01 -0.01 23 1 0.06 0.03 0.06 0.05 0.02 0.05 -0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 2752.6065 2759.1078 2770.1346 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8238 4.7988 4.8727 IR Inten -- 80.5400 75.1362 144.4927 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 5 1 -0.17 -0.44 0.47 0.00 -0.01 0.01 0.04 0.09 -0.10 6 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 -0.17 0.44 0.47 0.00 -0.01 -0.01 0.04 -0.09 -0.10 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 0.02 -0.15 0.01 0.03 -0.15 0.01 -0.03 0.16 -0.01 12 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.02 0.15 0.01 -0.03 -0.15 -0.01 -0.03 -0.16 -0.01 14 6 -0.01 0.00 0.01 0.03 0.03 -0.03 -0.03 -0.02 0.04 15 1 0.10 0.09 -0.12 -0.38 -0.34 0.46 0.37 0.34 -0.44 16 6 -0.01 0.00 0.01 -0.03 0.03 0.03 -0.03 0.02 0.04 17 1 0.10 -0.09 -0.12 0.38 -0.34 -0.46 0.37 -0.34 -0.44 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.01 0.01 20 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 -0.01 -0.01 0.01 0.00 0.00 -0.03 0.01 0.01 23 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.845571643.986771763.89045 X 0.99984 0.00000 -0.01797 Y 0.00000 1.00000 0.00007 Z 0.01797 -0.00007 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04910 Rotational constants (GHZ): 1.90004 1.09778 1.02316 1 imaginary frequencies ignored. Zero-point vibrational energy 469172.1 (Joules/Mol) 112.13482 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.57 161.06 239.49 299.04 308.60 (Kelvin) 326.29 371.75 514.79 651.07 745.06 803.08 822.73 1001.84 1108.63 1110.82 1140.12 1193.36 1235.75 1238.28 1342.79 1360.88 1378.17 1407.48 1419.96 1440.21 1450.66 1481.58 1503.69 1514.99 1537.55 1563.01 1595.38 1643.92 1645.34 1681.36 1688.54 1711.71 1715.29 1728.49 1829.87 1844.60 1848.50 1852.69 1872.78 1877.65 1937.64 1992.55 2077.37 2229.36 2299.83 3814.28 3822.90 3846.17 3880.60 3931.67 3933.48 3938.39 3944.33 3953.03 3960.38 3969.74 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188136 Thermal correction to Enthalpy= 0.189080 Thermal correction to Gibbs Free Energy= 0.144337 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182703 Sum of electronic and thermal Enthalpies= 0.183647 Sum of electronic and thermal Free Energies= 0.138904 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.057 37.564 94.168 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.800 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.235 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.063 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.749 1.673 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.406922D-66 -66.390488 -152.869749 Total V=0 0.637976D+16 15.804804 36.391907 Vib (Bot) 0.929125D-80 -80.031926 -184.280319 Vib (Bot) 1 0.226531D+01 0.355127 0.817711 Vib (Bot) 2 0.182881D+01 0.262169 0.603666 Vib (Bot) 3 0.121208D+01 0.083531 0.192337 Vib (Bot) 4 0.956433D+00 -0.019345 -0.044544 Vib (Bot) 5 0.924332D+00 -0.034172 -0.078684 Vib (Bot) 6 0.869690D+00 -0.060635 -0.139618 Vib (Bot) 7 0.752322D+00 -0.123596 -0.284591 Vib (Bot) 8 0.513024D+00 -0.289862 -0.667433 Vib (Bot) 9 0.378191D+00 -0.422289 -0.972355 Vib (Bot) 10 0.312320D+00 -0.505400 -1.163726 Vib (Bot) 11 0.278945D+00 -0.554481 -1.276740 Vib (Bot) 12 0.268662D+00 -0.570794 -1.314301 Vib (V=0) 0.145669D+03 2.163367 4.981337 Vib (V=0) 1 0.281983D+01 0.450223 1.036677 Vib (V=0) 2 0.239593D+01 0.379474 0.873771 Vib (V=0) 3 0.181116D+01 0.257956 0.593966 Vib (V=0) 4 0.157924D+01 0.198449 0.456945 Vib (V=0) 5 0.155090D+01 0.190584 0.438835 Vib (V=0) 6 0.150318D+01 0.177010 0.407580 Vib (V=0) 7 0.140332D+01 0.147157 0.338842 Vib (V=0) 8 0.121638D+01 0.085068 0.195875 Vib (V=0) 9 0.112692D+01 0.051893 0.119488 Vib (V=0) 10 0.108953D+01 0.037239 0.085745 Vib (V=0) 11 0.107255D+01 0.030416 0.070036 Vib (V=0) 12 0.106761D+01 0.028412 0.065421 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594098D+06 5.773858 13.294799 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027961 -0.000021346 -0.000016109 2 8 -0.000000350 -0.000002563 -0.000009626 3 6 0.000004444 -0.000002035 0.000002814 4 6 -0.000029854 0.000030006 -0.000014478 5 1 0.000003129 -0.000002493 0.000010110 6 1 0.000000751 0.000000130 -0.000000691 7 1 -0.000000149 -0.000000074 0.000001212 8 1 0.000005621 -0.000001927 0.000005978 9 8 0.000002095 0.000002391 -0.000000004 10 6 -0.000007988 0.000031982 0.000057663 11 1 -0.000004671 -0.000000514 0.000004915 12 6 0.000056177 0.000006268 -0.000000246 13 1 0.000000191 0.000002170 -0.000006480 14 6 0.000046507 0.000015318 -0.000037345 15 1 -0.000000167 -0.000000495 -0.000005244 16 6 -0.000029832 -0.000061295 0.000019015 17 1 -0.000003019 -0.000001747 0.000000233 18 6 -0.000005375 0.000004328 -0.000002963 19 1 0.000000465 0.000000506 0.000000142 20 1 -0.000000502 -0.000000322 -0.000000567 21 6 -0.000010546 0.000000978 -0.000006840 22 1 0.000000224 -0.000000353 0.000001383 23 1 0.000000811 0.000001087 -0.000002871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061295 RMS 0.000017279 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055373 RMS 0.000007634 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 --- -0.10260 0.00111 0.00314 0.00405 0.00433 Eigenvalues --- 0.01076 0.01200 0.01350 0.01697 0.01960 Eigenvalues --- 0.02262 0.02326 0.02532 0.02977 0.03053 Eigenvalues --- 0.03087 0.03188 0.03375 0.03747 0.04120 Eigenvalues --- 0.04634 0.04652 0.05648 0.05775 0.06104 Eigenvalues --- 0.06637 0.06664 0.07052 0.07122 0.07698 Eigenvalues --- 0.08434 0.08553 0.08919 0.09479 0.10337 Eigenvalues --- 0.10372 0.10505 0.11632 0.14424 0.20567 Eigenvalues --- 0.23707 0.24238 0.24518 0.25061 0.25145 Eigenvalues --- 0.25168 0.26334 0.26396 0.26709 0.26794 Eigenvalues --- 0.26946 0.27615 0.28478 0.31287 0.32234 Eigenvalues --- 0.32740 0.34504 0.34938 0.37306 0.42367 Eigenvalues --- 0.48560 0.51017 0.58437 Eigenvectors required to have negative eigenvalues: R11 R4 R2 R19 R16 1 -0.59051 -0.59025 0.16523 -0.16209 0.14694 R13 D4 D8 D29 D2 1 0.14683 -0.13423 0.13422 0.10747 -0.10742 Angle between quadratic step and forces= 86.68 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013491 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66899 -0.00001 0.00000 0.00003 0.00003 2.66901 R2 2.64720 -0.00001 0.00000 0.00004 0.00004 2.64724 R3 2.02848 -0.00001 0.00000 0.00000 0.00000 2.02848 R4 4.05315 0.00003 0.00000 -0.00066 -0.00066 4.05249 R5 2.74460 0.00000 0.00000 -0.00002 -0.00002 2.74458 R6 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R7 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R8 2.74458 -0.00001 0.00000 0.00000 0.00000 2.74458 R9 2.02849 0.00000 0.00000 -0.00001 -0.00001 2.02848 R10 2.66905 0.00000 0.00000 -0.00004 -0.00004 2.66901 R11 4.05225 0.00003 0.00000 0.00023 0.00023 4.05249 R12 2.05900 0.00000 0.00000 0.00000 0.00000 2.05901 R13 2.62777 0.00006 0.00000 0.00020 0.00020 2.62797 R14 2.84864 -0.00001 0.00000 -0.00001 -0.00001 2.84863 R15 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R16 2.62801 -0.00004 0.00000 -0.00003 -0.00003 2.62797 R17 2.84865 0.00000 0.00000 -0.00002 -0.00002 2.84863 R18 2.05103 0.00000 0.00000 -0.00002 -0.00002 2.05101 R19 2.65757 0.00004 0.00000 0.00001 0.00001 2.65757 R20 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R21 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R22 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R23 2.91201 0.00000 0.00000 -0.00001 -0.00001 2.91200 R24 2.09495 0.00000 0.00000 -0.00001 -0.00001 2.09494 R25 2.09783 0.00000 0.00000 0.00001 0.00001 2.09784 A1 1.90603 0.00000 0.00000 -0.00004 -0.00004 1.90598 A2 1.94103 0.00000 0.00000 -0.00007 -0.00007 1.94096 A3 1.79113 0.00000 0.00000 0.00013 0.00013 1.79125 A4 2.30126 0.00000 0.00000 -0.00009 -0.00009 2.30118 A5 1.88086 0.00000 0.00000 0.00003 0.00003 1.88089 A6 1.53268 0.00000 0.00000 0.00021 0.00021 1.53289 A7 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 A8 1.89785 0.00000 0.00000 0.00002 0.00002 1.89787 A9 1.88855 0.00000 0.00000 -0.00001 -0.00001 1.88855 A10 1.86180 0.00000 0.00000 -0.00001 -0.00001 1.86179 A11 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A12 1.89788 0.00000 0.00000 0.00000 0.00000 1.89787 A13 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A14 2.30113 0.00000 0.00000 0.00005 0.00005 2.30118 A15 1.90597 0.00000 0.00000 0.00001 0.00001 1.90598 A16 1.88091 0.00000 0.00000 -0.00002 -0.00002 1.88089 A17 1.94094 0.00000 0.00000 0.00002 0.00002 1.94096 A18 1.53304 -0.00001 0.00000 -0.00014 -0.00014 1.53290 A19 1.79122 0.00000 0.00000 0.00004 0.00004 1.79125 A20 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A21 1.71090 0.00000 0.00000 0.00000 0.00000 1.71090 A22 1.66892 0.00000 0.00000 0.00009 0.00009 1.66902 A23 1.69695 0.00000 0.00000 0.00016 0.00016 1.69711 A24 2.10637 0.00000 0.00000 -0.00001 -0.00001 2.10636 A25 2.00373 0.00000 0.00000 -0.00005 -0.00005 2.00368 A26 2.09769 0.00000 0.00000 -0.00004 -0.00004 2.09765 A27 1.71089 0.00000 0.00000 0.00002 0.00002 1.71090 A28 1.66909 0.00001 0.00000 -0.00007 -0.00007 1.66902 A29 1.69721 -0.00001 0.00000 -0.00010 -0.00010 1.69711 A30 2.10641 -0.00001 0.00000 -0.00005 -0.00005 2.10636 A31 2.00363 0.00000 0.00000 0.00005 0.00005 2.00368 A32 2.09759 0.00001 0.00000 0.00006 0.00006 2.09765 A33 2.11452 0.00001 0.00000 0.00002 0.00002 2.11454 A34 2.05858 -0.00002 0.00000 -0.00009 -0.00009 2.05849 A35 2.09693 0.00001 0.00000 0.00006 0.00006 2.09698 A36 2.05846 0.00001 0.00000 0.00003 0.00003 2.05849 A37 2.11457 -0.00001 0.00000 -0.00003 -0.00003 2.11454 A38 2.09698 0.00000 0.00000 0.00001 0.00001 2.09698 A39 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A40 1.88374 0.00000 0.00000 0.00002 0.00002 1.88375 A41 1.96887 0.00001 0.00000 -0.00001 -0.00001 1.96886 A42 1.84596 0.00000 0.00000 -0.00001 -0.00001 1.84595 A43 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 A44 1.91228 0.00000 0.00000 0.00001 0.00001 1.91228 A45 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A46 1.91817 0.00000 0.00000 0.00003 0.00003 1.91820 A47 1.88379 0.00000 0.00000 -0.00004 -0.00004 1.88375 A48 1.93014 0.00000 0.00000 0.00002 0.00002 1.93016 A49 1.91229 0.00000 0.00000 -0.00001 -0.00001 1.91228 A50 1.84595 0.00000 0.00000 -0.00001 -0.00001 1.84595 D1 0.03575 0.00000 0.00000 0.00042 0.00042 0.03617 D2 2.71078 0.00001 0.00000 0.00007 0.00007 2.71085 D3 -1.95655 0.00000 0.00000 0.00034 0.00034 -1.95621 D4 2.54323 0.00000 0.00000 -0.00005 -0.00005 2.54317 D5 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D6 -1.93322 0.00000 0.00000 -0.00025 -0.00025 -1.93347 D7 -0.00038 0.00000 0.00000 0.00038 0.00038 0.00000 D8 -2.54340 0.00000 0.00000 0.00022 0.00022 -2.54318 D9 1.80635 0.00000 0.00000 0.00018 0.00018 1.80654 D10 -1.80663 0.00000 0.00000 0.00009 0.00009 -1.80654 D11 1.93354 0.00000 0.00000 -0.00007 -0.00007 1.93347 D12 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D13 -1.12433 0.00000 0.00000 0.00015 0.00015 -1.12418 D14 3.02739 0.00000 0.00000 0.00013 0.00013 3.02752 D15 0.90761 0.00000 0.00000 0.00013 0.00013 0.90774 D16 -3.13494 0.00000 0.00000 0.00012 0.00012 -3.13482 D17 1.01677 0.00000 0.00000 0.00011 0.00011 1.01688 D18 -1.10300 0.00000 0.00000 0.00011 0.00011 -1.10290 D19 0.81745 0.00000 0.00000 0.00013 0.00013 0.81757 D20 -1.31402 0.00000 0.00000 0.00011 0.00011 -1.31391 D21 2.84939 0.00000 0.00000 0.00011 0.00011 2.84949 D22 1.98726 0.00000 0.00000 -0.00046 -0.00046 1.98680 D23 -2.08521 0.00000 0.00000 -0.00045 -0.00045 -2.08566 D24 -0.05676 0.00000 0.00000 -0.00046 -0.00046 -0.05722 D25 0.05689 0.00000 0.00000 0.00033 0.00033 0.05722 D26 -1.98712 0.00000 0.00000 0.00032 0.00032 -1.98680 D27 2.08534 0.00000 0.00000 0.00032 0.00032 2.08566 D28 -0.03609 0.00000 0.00000 -0.00008 -0.00008 -0.03617 D29 -2.71063 0.00000 0.00000 -0.00022 -0.00022 -2.71085 D30 1.95630 0.00000 0.00000 -0.00008 -0.00008 1.95621 D31 3.13469 0.00000 0.00000 0.00013 0.00013 3.13482 D32 -1.01694 -0.00001 0.00000 0.00006 0.00006 -1.01688 D33 1.10281 0.00000 0.00000 0.00009 0.00009 1.10290 D34 -0.81769 0.00000 0.00000 0.00012 0.00012 -0.81757 D35 1.31386 -0.00001 0.00000 0.00005 0.00005 1.31391 D36 -2.84957 0.00000 0.00000 0.00008 0.00008 -2.84949 D37 1.12408 0.00000 0.00000 0.00010 0.00010 1.12418 D38 -3.02756 -0.00001 0.00000 0.00004 0.00004 -3.02752 D39 -0.90781 0.00000 0.00000 0.00007 0.00007 -0.90774 D40 1.80832 0.00000 0.00000 -0.00013 -0.00013 1.80818 D41 -1.15992 0.00000 0.00000 -0.00005 -0.00005 -1.15998 D42 0.01407 0.00000 0.00000 -0.00019 -0.00019 0.01389 D43 -2.95416 0.00000 0.00000 -0.00011 -0.00011 -2.95427 D44 -2.69911 -0.00001 0.00000 0.00010 0.00010 -2.69900 D45 0.61584 0.00000 0.00000 0.00018 0.00018 0.61602 D46 1.17332 0.00000 0.00000 0.00000 0.00000 1.17332 D47 -0.98941 0.00000 0.00000 -0.00004 -0.00004 -0.98945 D48 -2.99463 0.00000 0.00000 -0.00003 -0.00003 -2.99466 D49 2.95947 0.00000 0.00000 0.00007 0.00007 2.95954 D50 0.79674 0.00000 0.00000 0.00002 0.00002 0.79676 D51 -1.20848 0.00000 0.00000 0.00003 0.00003 -1.20844 D52 -0.58663 0.00000 0.00000 -0.00020 -0.00020 -0.58683 D53 -2.74936 0.00000 0.00000 -0.00024 -0.00024 -2.74961 D54 1.52861 0.00000 0.00000 -0.00023 -0.00023 1.52838 D55 1.16004 0.00000 0.00000 -0.00006 -0.00006 1.15998 D56 -1.80808 0.00000 0.00000 -0.00010 -0.00010 -1.80818 D57 2.95437 0.00000 0.00000 -0.00010 -0.00010 2.95427 D58 -0.01374 0.00000 0.00000 -0.00014 -0.00014 -0.01389 D59 -0.61611 0.00001 0.00000 0.00008 0.00008 -0.61602 D60 2.69896 0.00000 0.00000 0.00004 0.00004 2.69900 D61 0.98942 0.00000 0.00000 0.00003 0.00003 0.98945 D62 2.99463 0.00000 0.00000 0.00003 0.00003 2.99466 D63 -1.17336 0.00000 0.00000 0.00004 0.00004 -1.17332 D64 -0.79681 0.00000 0.00000 0.00005 0.00005 -0.79676 D65 1.20840 0.00000 0.00000 0.00005 0.00005 1.20844 D66 -2.95959 0.00000 0.00000 0.00006 0.00006 -2.95954 D67 2.74970 0.00000 0.00000 -0.00009 -0.00009 2.74961 D68 -1.52827 0.00000 0.00000 -0.00010 -0.00010 -1.52837 D69 0.58692 0.00000 0.00000 -0.00009 -0.00009 0.58683 D70 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D71 2.97007 0.00000 0.00000 -0.00010 -0.00010 2.96997 D72 -2.96992 0.00000 0.00000 -0.00005 -0.00005 -2.96997 D73 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D74 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D75 2.15596 0.00000 0.00000 0.00021 0.00021 2.15617 D76 -2.09912 0.00000 0.00000 0.00021 0.00021 -2.09891 D77 -2.15634 0.00000 0.00000 0.00017 0.00017 -2.15617 D78 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D79 2.02788 0.00000 0.00000 0.00022 0.00022 2.02810 D80 2.09874 0.00000 0.00000 0.00017 0.00017 2.09891 D81 -2.02833 0.00000 0.00000 0.00023 0.00023 -2.02810 D82 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000730 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-5.061843D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4124 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4008 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0734 -DE/DX = 0.0 ! ! R4 R(1,10) 2.1448 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4524 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0976 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0982 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4524 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0734 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4124 -DE/DX = 0.0 ! ! R11 R(4,12) 2.1444 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0896 -DE/DX = 0.0 ! ! R13 R(10,14) 1.3906 -DE/DX = 0.0001 ! ! R14 R(10,21) 1.5074 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0896 -DE/DX = 0.0 ! ! R16 R(12,16) 1.3907 -DE/DX = 0.0 ! ! R17 R(12,18) 1.5074 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0854 -DE/DX = 0.0 ! ! R19 R(14,16) 1.4063 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0853 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1086 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1101 -DE/DX = 0.0 ! ! R23 R(18,21) 1.541 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1086 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1101 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.2073 -DE/DX = 0.0 ! ! A2 A(2,1,5) 111.2129 -DE/DX = 0.0 ! ! A3 A(2,1,10) 102.6241 -DE/DX = 0.0 ! ! A4 A(4,1,5) 131.8527 -DE/DX = 0.0 ! ! A5 A(4,1,10) 107.7654 -DE/DX = 0.0 ! ! A6 A(5,1,10) 87.8162 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.4016 -DE/DX = 0.0 ! ! A8 A(2,3,6) 108.7389 -DE/DX = 0.0 ! ! A9 A(2,3,7) 108.2062 -DE/DX = 0.0 ! ! A10 A(2,3,9) 106.6735 -DE/DX = 0.0 ! ! A11 A(6,3,7) 115.8999 -DE/DX = 0.0 ! ! A12 A(6,3,9) 108.7403 -DE/DX = 0.0 ! ! A13 A(7,3,9) 108.2057 -DE/DX = 0.0 ! ! A14 A(1,4,8) 131.8449 -DE/DX = 0.0 ! ! A15 A(1,4,9) 109.204 -DE/DX = 0.0 ! ! A16 A(1,4,12) 107.7684 -DE/DX = 0.0 ! ! A17 A(8,4,9) 111.2077 -DE/DX = 0.0 ! ! A18 A(8,4,12) 87.8364 -DE/DX = 0.0 ! ! A19 A(9,4,12) 102.6292 -DE/DX = 0.0 ! ! A20 A(3,9,4) 107.402 -DE/DX = 0.0 ! ! A21 A(1,10,11) 98.0275 -DE/DX = 0.0 ! ! A22 A(1,10,14) 95.6222 -DE/DX = 0.0 ! ! A23 A(1,10,21) 97.228 -DE/DX = 0.0 ! ! A24 A(11,10,14) 120.6861 -DE/DX = 0.0 ! ! A25 A(11,10,21) 114.8055 -DE/DX = 0.0 ! ! A26 A(14,10,21) 120.189 -DE/DX = 0.0 ! ! A27 A(4,12,13) 98.0266 -DE/DX = 0.0 ! ! A28 A(4,12,16) 95.6317 -DE/DX = 0.0 ! ! A29 A(4,12,18) 97.2428 -DE/DX = 0.0 ! ! A30 A(13,12,16) 120.6884 -DE/DX = 0.0 ! ! A31 A(13,12,18) 114.7995 -DE/DX = 0.0 ! ! A32 A(16,12,18) 120.1829 -DE/DX = 0.0 ! ! A33 A(10,14,15) 121.1532 -DE/DX = 0.0 ! ! A34 A(10,14,16) 117.9482 -DE/DX = 0.0 ! ! A35 A(15,14,16) 120.145 -DE/DX = 0.0 ! ! A36 A(12,16,14) 117.9412 -DE/DX = 0.0 ! ! A37 A(12,16,17) 121.1561 -DE/DX = 0.0 ! ! A38 A(14,16,17) 120.148 -DE/DX = 0.0 ! ! A39 A(12,18,19) 109.9049 -DE/DX = 0.0 ! ! A40 A(12,18,20) 107.9301 -DE/DX = 0.0 ! ! A41 A(12,18,21) 112.8082 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.7656 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.5894 -DE/DX = 0.0 ! ! A44 A(20,18,21) 109.5653 -DE/DX = 0.0 ! ! A45 A(10,21,18) 112.8075 -DE/DX = 0.0 ! ! A46 A(10,21,22) 109.9028 -DE/DX = 0.0 ! ! A47 A(10,21,23) 107.9332 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.5889 -DE/DX = 0.0 ! ! A49 A(18,21,23) 109.5659 -DE/DX = 0.0 ! ! A50 A(22,21,23) 105.7653 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 2.0484 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 155.3163 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -112.1021 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) 145.7161 -DE/DX = 0.0 ! ! D5 D(2,1,4,9) 0.0121 -DE/DX = 0.0 ! ! D6 D(2,1,4,12) -110.7655 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.0219 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -145.7259 -DE/DX = 0.0 ! ! D9 D(5,1,4,12) 103.4964 -DE/DX = 0.0 ! ! D10 D(10,1,4,8) -103.5122 -DE/DX = 0.0 ! ! D11 D(10,1,4,9) 110.7838 -DE/DX = 0.0 ! ! D12 D(10,1,4,12) 0.0062 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) -64.4191 -DE/DX = 0.0 ! ! D14 D(2,1,10,14) 173.4565 -DE/DX = 0.0 ! ! D15 D(2,1,10,21) 52.0023 -DE/DX = 0.0 ! ! D16 D(4,1,10,11) -179.619 -DE/DX = 0.0 ! ! D17 D(4,1,10,14) 58.2567 -DE/DX = 0.0 ! ! D18 D(4,1,10,21) -63.1975 -DE/DX = 0.0 ! ! D19 D(5,1,10,11) 46.8364 -DE/DX = 0.0 ! ! D20 D(5,1,10,14) -75.288 -DE/DX = 0.0 ! ! D21 D(5,1,10,21) 163.2579 -DE/DX = 0.0 ! ! D22 D(1,2,3,6) 113.8615 -DE/DX = 0.0 ! ! D23 D(1,2,3,7) -119.4736 -DE/DX = 0.0 ! ! D24 D(1,2,3,9) -3.2523 -DE/DX = 0.0 ! ! D25 D(2,3,9,4) 3.2595 -DE/DX = 0.0 ! ! D26 D(6,3,9,4) -113.8533 -DE/DX = 0.0 ! ! D27 D(7,3,9,4) 119.4811 -DE/DX = 0.0 ! ! D28 D(1,4,9,3) -2.0677 -DE/DX = 0.0 ! ! D29 D(8,4,9,3) -155.3079 -DE/DX = 0.0 ! ! D30 D(12,4,9,3) 112.0875 -DE/DX = 0.0 ! ! D31 D(1,4,12,13) 179.6046 -DE/DX = 0.0 ! ! D32 D(1,4,12,16) -58.2666 -DE/DX = 0.0 ! ! D33 D(1,4,12,18) 63.1862 -DE/DX = 0.0 ! ! D34 D(8,4,12,13) -46.8502 -DE/DX = 0.0 ! ! D35 D(8,4,12,16) 75.2786 -DE/DX = 0.0 ! ! D36 D(8,4,12,18) -163.2686 -DE/DX = 0.0 ! ! D37 D(9,4,12,13) 64.4048 -DE/DX = 0.0 ! ! D38 D(9,4,12,16) -173.4664 -DE/DX = 0.0 ! ! D39 D(9,4,12,18) -52.0136 -DE/DX = 0.0 ! ! D40 D(1,10,14,15) 103.6089 -DE/DX = 0.0 ! ! D41 D(1,10,14,16) -66.4586 -DE/DX = 0.0 ! ! D42 D(11,10,14,15) 0.8064 -DE/DX = 0.0 ! ! D43 D(11,10,14,16) -169.2611 -DE/DX = 0.0 ! ! D44 D(21,10,14,15) -154.6475 -DE/DX = 0.0 ! ! D45 D(21,10,14,16) 35.285 -DE/DX = 0.0 ! ! D46 D(1,10,21,18) 67.2264 -DE/DX = 0.0 ! ! D47 D(1,10,21,22) -56.689 -DE/DX = 0.0 ! ! D48 D(1,10,21,23) -171.5794 -DE/DX = 0.0 ! ! D49 D(11,10,21,18) 169.5652 -DE/DX = 0.0 ! ! D50 D(11,10,21,22) 45.6498 -DE/DX = 0.0 ! ! D51 D(11,10,21,23) -69.2406 -DE/DX = 0.0 ! ! D52 D(14,10,21,18) -33.6115 -DE/DX = 0.0 ! ! D53 D(14,10,21,22) -157.5269 -DE/DX = 0.0 ! ! D54 D(14,10,21,23) 87.5828 -DE/DX = 0.0 ! ! D55 D(4,12,16,14) 66.4653 -DE/DX = 0.0 ! ! D56 D(4,12,16,17) -103.5953 -DE/DX = 0.0 ! ! D57 D(13,12,16,14) 169.2731 -DE/DX = 0.0 ! ! D58 D(13,12,16,17) -0.7875 -DE/DX = 0.0 ! ! D59 D(18,12,16,14) -35.3003 -DE/DX = 0.0 ! ! D60 D(18,12,16,17) 154.6391 -DE/DX = 0.0 ! ! D61 D(4,12,18,19) 56.6896 -DE/DX = 0.0 ! ! D62 D(4,12,18,20) 171.5797 -DE/DX = 0.0 ! ! D63 D(4,12,18,21) -67.2286 -DE/DX = 0.0 ! ! D64 D(13,12,18,19) -45.6541 -DE/DX = 0.0 ! ! D65 D(13,12,18,20) 69.236 -DE/DX = 0.0 ! ! D66 D(13,12,18,21) -169.5723 -DE/DX = 0.0 ! ! D67 D(16,12,18,19) 157.5463 -DE/DX = 0.0 ! ! D68 D(16,12,18,20) -87.5636 -DE/DX = 0.0 ! ! D69 D(16,12,18,21) 33.6282 -DE/DX = 0.0 ! ! D70 D(10,14,16,12) 0.0077 -DE/DX = 0.0 ! ! D71 D(10,14,16,17) 170.1724 -DE/DX = 0.0 ! ! D72 D(15,14,16,12) -170.1639 -DE/DX = 0.0 ! ! D73 D(15,14,16,17) 0.0009 -DE/DX = 0.0 ! ! D74 D(12,18,21,10) -0.009 -DE/DX = 0.0 ! ! D75 D(12,18,21,22) 123.5274 -DE/DX = 0.0 ! ! D76 D(12,18,21,23) -120.2708 -DE/DX = 0.0 ! ! D77 D(19,18,21,10) -123.549 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) -0.0126 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) 116.1892 -DE/DX = 0.0 ! ! D80 D(20,18,21,10) 120.2489 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) -116.2147 -DE/DX = 0.0 ! ! 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STEPHEN Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 17:24:43 2016.