Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6524. 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 16-Nov-2017 ****************************************** %chk=H:\y3com\exercise (2)\E2endoTSPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=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 0.58614 0.70669 1.44439 C 1.01083 1.36552 0.32385 C 1.02978 -1.36889 0.31201 C 0.59462 -0.72605 1.43706 H 0.07082 1.22432 2.24817 H 0.08445 -1.25757 2.23519 C 2.07658 0.78013 -0.56975 H 1.99243 1.17047 -1.60101 H 3.05764 1.14774 -0.19706 C 2.08467 -0.76158 -0.57903 H 1.99932 -1.14039 -1.61454 H 3.0715 -1.12328 -0.21584 H 0.87736 -2.44085 0.18812 H 0.84936 2.43792 0.21371 C -0.63851 -0.68285 -0.97795 H -0.24043 -1.42675 -1.63742 C -0.63886 0.69353 -0.96727 H -0.24975 1.4455 -1.62376 O -1.74332 -1.16625 -0.24585 O -1.7484 1.16354 -0.23164 C -2.41458 -0.00596 0.31872 H -3.4533 -0.00599 -0.03467 H -2.26965 -0.01274 1.4068 Add virtual bond connecting atoms C15 and C3 Dist= 4.19D+00. Add virtual bond connecting atoms H16 and C3 Dist= 4.40D+00. Add virtual bond connecting atoms H16 and H11 Dist= 4.27D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms H18 and C2 Dist= 4.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3675 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4328 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.509 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2 calculate D2E/DX2 analytically ! ! R7 R(2,18) 2.3213 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3669 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.5085 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0898 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.2176 calculate D2E/DX2 analytically ! ! R12 R(3,16) 2.3275 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0862 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.1059 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.112 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.5418 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.1059 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.112 calculate D2E/DX2 analytically ! ! R19 R(11,16) 2.2581 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0709 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.3764 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.4108 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0714 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.4118 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4545 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4541 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4076 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6119 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.8936 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 121.1771 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.7148 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 95.7884 calculate D2E/DX2 analytically ! ! A7 A(1,2,18) 122.3739 calculate D2E/DX2 analytically ! ! A8 A(7,2,14) 115.2413 calculate D2E/DX2 analytically ! ! A9 A(7,2,17) 93.6449 calculate D2E/DX2 analytically ! ! A10 A(7,2,18) 84.2639 calculate D2E/DX2 analytically ! ! A11 A(14,2,17) 97.4769 calculate D2E/DX2 analytically ! ! A12 A(14,2,18) 78.5154 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 121.2966 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 120.773 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 95.3814 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 121.8261 calculate D2E/DX2 analytically ! ! A17 A(10,3,13) 115.2554 calculate D2E/DX2 analytically ! ! A18 A(10,3,15) 93.3216 calculate D2E/DX2 analytically ! ! A19 A(10,3,16) 84.0831 calculate D2E/DX2 analytically ! ! A20 A(13,3,15) 97.6403 calculate D2E/DX2 analytically ! ! A21 A(13,3,16) 78.697 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 118.4489 calculate D2E/DX2 analytically ! ! A23 A(1,4,6) 118.8681 calculate D2E/DX2 analytically ! ! A24 A(3,4,6) 121.614 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 111.196 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 107.2412 calculate D2E/DX2 analytically ! ! A27 A(2,7,10) 113.278 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 105.2479 calculate D2E/DX2 analytically ! ! A29 A(8,7,10) 110.3494 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 109.1452 calculate D2E/DX2 analytically ! ! A31 A(3,10,7) 113.2881 calculate D2E/DX2 analytically ! ! A32 A(3,10,11) 111.1738 calculate D2E/DX2 analytically ! ! A33 A(3,10,12) 107.2599 calculate D2E/DX2 analytically ! ! A34 A(7,10,11) 110.3498 calculate D2E/DX2 analytically ! ! A35 A(7,10,12) 109.1443 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 105.2418 calculate D2E/DX2 analytically ! ! A37 A(10,11,16) 97.4392 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 107.7598 calculate D2E/DX2 analytically ! ! A39 A(3,15,19) 100.4442 calculate D2E/DX2 analytically ! ! A40 A(16,15,17) 134.3891 calculate D2E/DX2 analytically ! ! A41 A(16,15,19) 111.8797 calculate D2E/DX2 analytically ! ! A42 A(17,15,19) 109.7804 calculate D2E/DX2 analytically ! ! A43 A(3,16,11) 56.4301 calculate D2E/DX2 analytically ! ! A44 A(11,16,15) 105.925 calculate D2E/DX2 analytically ! ! A45 A(2,17,15) 108.0474 calculate D2E/DX2 analytically ! ! A46 A(2,17,20) 100.4769 calculate D2E/DX2 analytically ! ! A47 A(15,17,18) 134.1868 calculate D2E/DX2 analytically ! ! A48 A(15,17,20) 109.7034 calculate D2E/DX2 analytically ! ! A49 A(18,17,20) 111.7806 calculate D2E/DX2 analytically ! ! A50 A(15,19,21) 106.8285 calculate D2E/DX2 analytically ! ! A51 A(17,20,21) 106.8287 calculate D2E/DX2 analytically ! ! A52 A(19,21,20) 106.4537 calculate D2E/DX2 analytically ! ! A53 A(19,21,22) 108.1723 calculate D2E/DX2 analytically ! ! A54 A(19,21,23) 108.5954 calculate D2E/DX2 analytically ! ! A55 A(20,21,22) 108.1703 calculate D2E/DX2 analytically ! ! A56 A(20,21,23) 108.6411 calculate D2E/DX2 analytically ! ! A57 A(22,21,23) 116.3758 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -31.5346 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 168.5439 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 66.2831 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,18) 72.6643 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 160.521 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) 0.5995 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,17) -101.6613 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,18) -95.2801 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.1595 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) -168.2147 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) 168.4378 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.0635 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 155.0724 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,9) -90.3642 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,10) 30.1223 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,8) -43.9721 calculate D2E/DX2 analytically ! ! D17 D(14,2,7,9) 70.5912 calculate D2E/DX2 analytically ! ! D18 D(14,2,7,10) -168.9222 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,8) 56.0592 calculate D2E/DX2 analytically ! ! D20 D(17,2,7,9) 170.6225 calculate D2E/DX2 analytically ! ! D21 D(17,2,7,10) -68.8909 calculate D2E/DX2 analytically ! ! D22 D(18,2,7,8) 30.4477 calculate D2E/DX2 analytically ! ! D23 D(18,2,7,9) 145.011 calculate D2E/DX2 analytically ! ! D24 D(18,2,7,10) -94.5024 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,15) -57.6209 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,20) 57.2681 calculate D2E/DX2 analytically ! ! D27 D(7,2,17,15) 64.2394 calculate D2E/DX2 analytically ! ! D28 D(7,2,17,20) 179.1285 calculate D2E/DX2 analytically ! ! D29 D(14,2,17,15) -179.7001 calculate D2E/DX2 analytically ! ! D30 D(14,2,17,20) -64.811 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,1) 31.164 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,6) -160.796 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -168.2499 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) -0.2099 calculate D2E/DX2 analytically ! ! D35 D(15,3,4,1) -66.0384 calculate D2E/DX2 analytically ! ! D36 D(15,3,4,6) 102.0016 calculate D2E/DX2 analytically ! ! D37 D(16,3,4,1) -72.4469 calculate D2E/DX2 analytically ! ! D38 D(16,3,4,6) 95.5931 calculate D2E/DX2 analytically ! ! D39 D(4,3,10,7) -29.624 calculate D2E/DX2 analytically ! ! D40 D(4,3,10,11) -154.5647 calculate D2E/DX2 analytically ! ! D41 D(4,3,10,12) 90.8802 calculate D2E/DX2 analytically ! ! D42 D(13,3,10,7) 168.7835 calculate D2E/DX2 analytically ! ! D43 D(13,3,10,11) 43.8428 calculate D2E/DX2 analytically ! ! D44 D(13,3,10,12) -70.7123 calculate D2E/DX2 analytically ! ! D45 D(15,3,10,7) 68.7262 calculate D2E/DX2 analytically ! ! D46 D(15,3,10,11) -56.2144 calculate D2E/DX2 analytically ! ! D47 D(15,3,10,12) -170.7695 calculate D2E/DX2 analytically ! ! D48 D(16,3,10,7) 94.2553 calculate D2E/DX2 analytically ! ! D49 D(16,3,10,11) -30.6854 calculate D2E/DX2 analytically ! ! D50 D(16,3,10,12) -145.2405 calculate D2E/DX2 analytically ! ! D51 D(4,3,15,17) 57.7918 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,19) -57.0666 calculate D2E/DX2 analytically ! ! D53 D(10,3,15,17) -64.0862 calculate D2E/DX2 analytically ! ! D54 D(10,3,15,19) -178.9446 calculate D2E/DX2 analytically ! ! D55 D(13,3,15,17) 179.8746 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,19) 65.0162 calculate D2E/DX2 analytically ! ! D57 D(4,3,16,11) 139.6336 calculate D2E/DX2 analytically ! ! D58 D(10,3,16,11) 16.2433 calculate D2E/DX2 analytically ! ! D59 D(13,3,16,11) -101.0238 calculate D2E/DX2 analytically ! ! D60 D(2,7,10,3) -0.2685 calculate D2E/DX2 analytically ! ! D61 D(2,7,10,11) 125.1156 calculate D2E/DX2 analytically ! ! D62 D(2,7,10,12) -119.698 calculate D2E/DX2 analytically ! ! D63 D(8,7,10,3) -125.6742 calculate D2E/DX2 analytically ! ! D64 D(8,7,10,11) -0.2901 calculate D2E/DX2 analytically ! ! D65 D(8,7,10,12) 114.8962 calculate D2E/DX2 analytically ! ! D66 D(9,7,10,3) 119.1317 calculate D2E/DX2 analytically ! ! D67 D(9,7,10,11) -115.4842 calculate D2E/DX2 analytically ! ! D68 D(9,7,10,12) -0.2978 calculate D2E/DX2 analytically ! ! D69 D(3,10,11,16) 31.8459 calculate D2E/DX2 analytically ! ! D70 D(7,10,11,16) -94.7287 calculate D2E/DX2 analytically ! ! D71 D(12,10,11,16) 147.6522 calculate D2E/DX2 analytically ! ! D72 D(10,11,16,3) -22.5026 calculate D2E/DX2 analytically ! ! D73 D(10,11,16,15) 30.5222 calculate D2E/DX2 analytically ! ! D74 D(17,15,16,11) 62.3806 calculate D2E/DX2 analytically ! ! D75 D(19,15,16,11) -143.0051 calculate D2E/DX2 analytically ! ! D76 D(3,15,17,2) -0.1038 calculate D2E/DX2 analytically ! ! D77 D(3,15,17,18) 97.3821 calculate D2E/DX2 analytically ! ! D78 D(3,15,17,20) -108.7564 calculate D2E/DX2 analytically ! ! D79 D(16,15,17,2) -96.6036 calculate D2E/DX2 analytically ! ! D80 D(16,15,17,18) 0.8824 calculate D2E/DX2 analytically ! ! D81 D(16,15,17,20) 154.7438 calculate D2E/DX2 analytically ! ! D82 D(19,15,17,2) 108.4063 calculate D2E/DX2 analytically ! ! D83 D(19,15,17,18) -154.1077 calculate D2E/DX2 analytically ! ! D84 D(19,15,17,20) -0.2463 calculate D2E/DX2 analytically ! ! D85 D(3,15,19,21) 109.5961 calculate D2E/DX2 analytically ! ! D86 D(16,15,19,21) -164.7264 calculate D2E/DX2 analytically ! ! D87 D(17,15,19,21) -3.7264 calculate D2E/DX2 analytically ! ! D88 D(2,17,20,21) -109.5163 calculate D2E/DX2 analytically ! ! D89 D(15,17,20,21) 4.1165 calculate D2E/DX2 analytically ! ! D90 D(18,17,20,21) 164.2283 calculate D2E/DX2 analytically ! ! D91 D(15,19,21,20) 6.1013 calculate D2E/DX2 analytically ! ! D92 D(15,19,21,22) 122.1523 calculate D2E/DX2 analytically ! ! D93 D(15,19,21,23) -110.7072 calculate D2E/DX2 analytically ! ! D94 D(17,20,21,19) -6.2443 calculate D2E/DX2 analytically ! ! D95 D(17,20,21,22) -122.2966 calculate D2E/DX2 analytically ! ! D96 D(17,20,21,23) 110.5338 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586140 0.706689 1.444386 2 6 0 1.010827 1.365519 0.323850 3 6 0 1.029779 -1.368890 0.312008 4 6 0 0.594620 -0.726051 1.437063 5 1 0 0.070821 1.224323 2.248170 6 1 0 0.084447 -1.257571 2.235191 7 6 0 2.076582 0.780131 -0.569750 8 1 0 1.992428 1.170469 -1.601014 9 1 0 3.057640 1.147737 -0.197062 10 6 0 2.084673 -0.761579 -0.579029 11 1 0 1.999319 -1.140393 -1.614543 12 1 0 3.071499 -1.123278 -0.215835 13 1 0 0.877359 -2.440854 0.188118 14 1 0 0.849360 2.437916 0.213710 15 6 0 -0.638509 -0.682846 -0.977947 16 1 0 -0.240433 -1.426752 -1.637416 17 6 0 -0.638857 0.693533 -0.967265 18 1 0 -0.249752 1.445496 -1.623763 19 8 0 -1.743317 -1.166246 -0.245849 20 8 0 -1.748402 1.163543 -0.231638 21 6 0 -2.414584 -0.005963 0.318719 22 1 0 -3.453303 -0.005994 -0.034667 23 1 0 -2.269647 -0.012742 1.406802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367486 0.000000 3 C 2.405644 2.734500 0.000000 4 C 1.432784 2.405647 1.366877 0.000000 5 H 1.086079 2.146289 3.375363 2.176286 0.000000 6 H 2.176094 3.375205 2.145851 1.086185 2.481965 7 C 2.506702 1.508984 2.547859 2.914120 3.487271 8 H 3.386325 2.169490 3.321850 3.844550 4.302521 9 H 2.999531 2.123257 3.271817 3.499702 3.860844 10 C 2.914725 2.548113 1.508501 2.507219 3.999057 11 H 3.842634 3.318747 2.168829 3.384842 4.922554 12 H 3.504586 3.275933 2.123102 3.004129 4.537248 13 H 3.401477 3.811130 1.089811 2.140176 4.281103 14 H 2.140326 1.090063 3.812346 3.401790 2.493583 15 C 3.049306 2.934414 2.217617 2.711964 3.814220 16 H 3.838267 3.634418 2.327454 3.262011 4.714112 17 C 2.704968 2.200000 2.945246 3.052454 3.335327 18 H 3.264673 2.321347 3.647626 3.846718 3.891471 19 O 3.433824 3.784138 2.835900 2.914089 3.902057 20 O 2.909958 2.821827 3.798297 3.441639 3.076153 21 C 3.283191 3.689774 3.704221 3.290065 3.378405 22 H 4.360346 4.683806 4.698478 4.366939 4.375440 23 H 2.945253 3.719395 3.731477 2.951906 2.777773 6 7 8 9 10 6 H 0.000000 7 C 3.998565 0.000000 8 H 4.924656 1.105871 0.000000 9 H 4.532244 1.111983 1.762463 0.000000 10 C 3.488086 1.541759 2.187641 2.176706 0.000000 11 H 4.301269 2.187687 2.310912 2.892202 1.105927 12 H 3.866270 2.176713 2.888666 2.271135 1.112008 13 H 2.493868 3.519552 4.181630 4.216631 2.205921 14 H 4.281133 2.206385 2.491235 2.590327 3.520114 15 C 3.343236 3.111052 3.277929 4.197896 2.753372 16 H 3.889891 3.373248 3.425281 4.424918 2.639840 17 C 3.819123 2.745747 2.748230 3.803105 3.112185 18 H 4.723324 2.639220 2.259099 3.614274 3.378193 19 O 3.082957 4.299410 4.610043 5.329736 3.863712 20 O 3.912336 3.858993 3.983597 4.806192 4.303399 21 C 3.388885 4.645201 4.948851 5.616252 4.649755 22 H 4.385701 5.611055 5.787356 6.614367 5.615729 23 H 2.788832 4.839950 5.349040 5.683228 4.844005 11 12 13 14 15 11 H 0.000000 12 H 1.762455 0.000000 13 H 2.489896 2.591030 0.000000 14 H 4.179618 4.219539 4.878917 0.000000 15 C 2.751861 3.812998 2.597721 3.656905 0.000000 16 H 2.258100 3.616889 2.368636 4.421535 1.070869 17 C 3.277534 4.199070 3.668542 2.579218 1.376420 18 H 3.427131 4.428495 4.433622 2.359926 2.257886 19 O 3.985137 4.815101 2.946336 4.463536 1.410760 20 O 4.611503 5.334908 4.479118 2.927581 2.279911 21 C 4.950452 5.624166 4.096662 4.078836 2.300860 22 H 5.789124 6.622249 4.973209 4.954523 3.044827 23 H 5.350158 5.691580 4.157471 4.142149 2.965919 16 17 18 19 20 16 H 0.000000 17 C 2.259082 0.000000 18 H 2.872296 1.071373 0.000000 19 O 2.064699 2.280143 3.309166 0.000000 20 O 3.310560 1.411788 2.064815 2.329838 0.000000 21 C 3.251467 2.301360 3.250610 1.454508 1.454110 22 H 3.861333 3.046339 3.859377 2.077218 2.076849 23 H 3.922295 2.965551 3.923106 2.082991 2.083225 21 22 23 21 C 0.000000 22 H 1.097187 0.000000 23 H 1.097715 1.865186 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 0.586140 0.706689 1.444386 2 6 0 1.010827 1.365519 0.323850 3 6 0 1.029779 -1.368890 0.312008 4 6 0 0.594620 -0.726051 1.437063 5 1 0 0.070821 1.224323 2.248170 6 1 0 0.084447 -1.257571 2.235191 7 6 0 2.076582 0.780131 -0.569750 8 1 0 1.992428 1.170469 -1.601014 9 1 0 3.057640 1.147737 -0.197062 10 6 0 2.084673 -0.761579 -0.579029 11 1 0 1.999319 -1.140393 -1.614543 12 1 0 3.071499 -1.123278 -0.215835 13 1 0 0.877359 -2.440854 0.188118 14 1 0 0.849360 2.437916 0.213710 15 6 0 -0.638509 -0.682846 -0.977947 16 1 0 -0.240433 -1.426752 -1.637416 17 6 0 -0.638857 0.693533 -0.967265 18 1 0 -0.249752 1.445496 -1.623763 19 8 0 -1.743317 -1.166246 -0.245849 20 8 0 -1.748402 1.163543 -0.231638 21 6 0 -2.414584 -0.005963 0.318719 22 1 0 -3.453303 -0.005994 -0.034667 23 1 0 -2.269647 -0.012742 1.406802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9497573 1.0778716 0.9886068 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.107643807295 1.335448871639 2.729493854947 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.910185937239 2.580457134774 0.611987692908 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 C3 Shell 3 SP 6 bf 9 - 12 1.945999994754 -2.586827010746 0.589609556042 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 1.123668668053 -1.372037348091 2.715655390476 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 0.133832032309 2.313635374769 4.248425484942 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 0.159581411410 -2.376464576243 4.223898729464 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 C7 Shell 7 SP 6 bf 19 - 22 3.924171005108 1.474234120764 -1.076671579439 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 H8 Shell 8 S 6 bf 23 - 23 3.765142996712 2.211866041012 -3.025478110143 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 5.778101949908 2.168908774033 -0.372393326426 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 C10 Shell 10 SP 6 bf 25 - 28 3.939460761120 -1.439175555662 -1.094206348226 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 3.778165072319 -2.155030269962 -3.051044214995 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 H12 Shell 12 S 6 bf 30 - 30 5.804291637678 -2.122687619805 -0.407869155119 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 H13 Shell 13 S 6 bf 31 - 31 1.657967924974 -4.612545393267 0.355491385439 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 H14 Shell 14 S 6 bf 32 - 32 1.605057540351 4.606993772401 0.403853256632 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -1.206607427958 -1.290391716019 -1.848052117704 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 -0.454352816631 -2.696170329311 -3.094267920832 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 C17 Shell 17 SP 6 bf 38 - 41 -1.207265036467 1.310587649040 -1.827866063153 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 H18 Shell 18 S 6 bf 42 - 42 -0.471963140688 2.731591776528 -3.068467489940 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 O19 Shell 19 SP 6 bf 43 - 46 -3.294391983063 -2.203885315664 -0.464587395271 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 O20 Shell 20 SP 6 bf 47 - 50 -3.304001213052 2.198777841805 -0.437732497197 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 C21 Shell 21 SP 6 bf 51 - 54 -4.562902761463 -0.011268201127 0.602291508120 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -6.525797200488 -0.011326770423 -0.065511251076 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -4.289011525021 -0.024078656287 2.658470387969 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9542381898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.918354727634E-02 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=8.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.47D-04 Max=2.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.90D-05 Max=4.66D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.00D-06 Max=9.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.83D-06 Max=2.29D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.27D-07 Max=5.48D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 35 RMS=9.24D-08 Max=7.75D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.22D-08 Max=9.02D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.32D-09 Max=9.34D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16778 -1.08719 -1.05806 -0.96554 -0.95412 Alpha occ. eigenvalues -- -0.94942 -0.87067 -0.80303 -0.79138 -0.76380 Alpha occ. eigenvalues -- -0.65932 -0.63363 -0.62296 -0.60020 -0.58289 Alpha occ. eigenvalues -- -0.56837 -0.55550 -0.53073 -0.50673 -0.49865 Alpha occ. eigenvalues -- -0.49227 -0.48463 -0.46345 -0.46264 -0.44438 Alpha occ. eigenvalues -- -0.43089 -0.42318 -0.39037 -0.31209 -0.30065 Alpha virt. eigenvalues -- 0.01787 0.02496 0.06098 0.08293 0.08691 Alpha virt. eigenvalues -- 0.11188 0.14363 0.14854 0.16304 0.17181 Alpha virt. eigenvalues -- 0.17236 0.18293 0.18433 0.18887 0.19167 Alpha virt. eigenvalues -- 0.20484 0.20847 0.20912 0.21241 0.21753 Alpha virt. eigenvalues -- 0.22049 0.22662 0.23056 0.23500 0.24085 Alpha virt. eigenvalues -- 0.24172 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16778 -1.08719 -1.05806 -0.96554 -0.95412 1 1 C 1S 0.07667 0.31573 0.02288 -0.30788 -0.30320 2 1PX -0.00632 0.04587 -0.00282 0.00027 0.03072 3 1PY -0.01343 -0.04867 0.01735 0.06894 0.05719 4 1PZ -0.03255 -0.10831 -0.01300 -0.00264 0.00447 5 2 C 1S 0.07682 0.34644 0.04700 -0.07483 -0.04890 6 1PX -0.01870 0.02945 -0.01502 0.03043 0.13175 7 1PY -0.02721 -0.10713 0.00232 0.03922 0.01804 8 1PZ -0.00100 0.01267 -0.00367 -0.13365 -0.13389 9 3 C 1S 0.07572 0.34521 -0.04920 -0.09032 -0.02148 10 1PX -0.01846 0.02794 0.01414 0.03140 0.13260 11 1PY 0.02696 0.10753 0.00131 -0.03719 -0.01593 12 1PZ -0.00059 0.01375 0.00347 -0.13413 -0.13363 13 4 C 1S 0.07620 0.31545 -0.02527 -0.31562 -0.28968 14 1PX -0.00633 0.04540 0.00206 -0.00016 0.03347 15 1PY 0.01403 0.05053 0.01665 -0.06355 -0.06626 16 1PZ -0.03208 -0.10744 0.01385 0.00004 -0.00216 17 5 H 1S 0.02558 0.09012 0.01134 -0.12879 -0.13040 18 6 H 1S 0.02534 0.09003 -0.01194 -0.13205 -0.12463 19 7 C 1S 0.05190 0.35949 0.01587 0.12319 0.37115 20 1PX -0.01933 -0.06061 -0.00824 0.00601 0.05739 21 1PY -0.00797 -0.05558 0.01123 -0.01754 -0.07591 22 1PZ 0.00926 0.05352 0.00317 -0.05293 -0.03995 23 8 H 1S 0.02151 0.13723 0.00934 0.08348 0.16946 24 9 H 1S 0.01678 0.13881 0.00605 0.04632 0.17346 25 10 C 1S 0.05168 0.35890 -0.01929 0.11557 0.38592 26 1PX -0.01922 -0.06083 0.00842 0.00805 0.05269 27 1PY 0.00780 0.05466 0.01072 0.02279 0.06817 28 1PZ 0.00931 0.05418 -0.00350 -0.05437 -0.03592 29 11 H 1S 0.02143 0.13700 -0.01063 0.07985 0.17632 30 12 H 1S 0.01669 0.13847 -0.00744 0.04302 0.18043 31 13 H 1S 0.02671 0.11088 -0.02673 -0.01627 -0.00488 32 14 H 1S 0.02724 0.11151 0.02634 -0.00895 -0.01790 33 15 C 1S 0.30289 0.07979 -0.15888 0.37293 -0.22094 34 1PX -0.13594 0.09620 0.11780 0.00990 -0.00275 35 1PY 0.07336 0.01786 0.11716 0.08781 -0.05697 36 1PZ 0.10002 -0.00677 -0.07803 -0.05620 0.00039 37 16 H 1S 0.07445 0.05954 -0.06814 0.16477 -0.07584 38 17 C 1S 0.30255 0.08222 0.15920 0.37523 -0.22540 39 1PX -0.13542 0.09579 -0.11898 0.01110 -0.00544 40 1PY -0.07527 -0.01593 0.11515 -0.08526 0.05369 41 1PZ 0.09824 -0.00594 0.07916 -0.05806 0.00116 42 18 H 1S 0.07457 0.06046 0.06798 0.16737 -0.08027 43 19 O 1S 0.46842 -0.14748 -0.62234 -0.06646 0.07060 44 1PX 0.06366 0.03340 -0.06000 0.17294 -0.13398 45 1PY 0.21157 -0.05249 -0.08809 -0.04718 0.04125 46 1PZ -0.02768 -0.00913 0.03001 -0.14645 0.08583 47 20 O 1S 0.46673 -0.14271 0.62401 -0.06910 0.07662 48 1PX 0.06441 0.03410 0.06002 0.17421 -0.13693 49 1PY -0.21069 0.05213 -0.08874 0.05044 -0.04428 50 1PZ -0.02975 -0.00893 -0.03036 -0.14640 0.08649 51 21 C 1S 0.32498 -0.12277 0.00145 -0.35167 0.25931 52 1PX 0.15298 -0.02518 -0.00014 0.02599 -0.02677 53 1PY 0.00082 0.00056 0.24744 -0.00070 0.00202 54 1PZ -0.11648 0.03677 0.00123 -0.03136 -0.00324 55 22 H 1S 0.09810 -0.04772 0.00051 -0.16158 0.12677 56 23 H 1S 0.10472 -0.03381 0.00049 -0.17353 0.10380 6 7 8 9 10 O O O O O Eigenvalues -- -0.94942 -0.87067 -0.80303 -0.79138 -0.76380 1 1 C 1S -0.23127 -0.03349 0.17666 -0.24382 -0.20752 2 1PX -0.03559 -0.01989 0.01210 0.02706 0.08236 3 1PY -0.16515 -0.00124 0.11262 -0.15950 0.22699 4 1PZ 0.09688 -0.00121 -0.01110 0.01332 -0.21113 5 2 C 1S -0.45231 -0.02472 0.09126 -0.03291 0.36086 6 1PX -0.01886 -0.02576 -0.01205 0.18789 -0.01342 7 1PY -0.01356 -0.00350 -0.01219 0.00601 0.14061 8 1PZ -0.02103 -0.02523 0.14226 -0.21292 -0.03353 9 3 C 1S 0.45231 -0.02301 -0.09717 0.02905 0.36023 10 1PX 0.01188 -0.02533 0.01356 -0.18717 -0.01377 11 1PY -0.01314 0.00294 -0.00737 0.00337 -0.14044 12 1PZ 0.02452 -0.02430 -0.14080 0.21410 -0.03519 13 4 C 1S 0.24008 -0.03223 -0.17270 0.24561 -0.20736 14 1PX 0.03608 -0.01958 -0.01440 -0.02521 0.08488 15 1PY -0.16198 0.00011 0.11623 -0.15776 -0.22399 16 1PZ -0.09872 -0.00154 0.01493 -0.01299 -0.21346 17 5 H 1S -0.10117 -0.00954 0.10367 -0.15527 -0.14660 18 6 H 1S 0.10489 -0.00898 -0.10147 0.15634 -0.14653 19 7 C 1S -0.25219 -0.05176 -0.05940 0.35170 -0.14178 20 1PX 0.06189 -0.02739 0.00332 0.02795 -0.16303 21 1PY -0.14200 0.00680 -0.03344 0.18974 0.15400 22 1PZ -0.05416 -0.01824 0.03769 -0.02598 0.11563 23 8 H 1S -0.11844 -0.00755 -0.06013 0.20754 -0.08856 24 9 H 1S -0.11822 -0.03829 -0.02362 0.20058 -0.09592 25 10 C 1S 0.23468 -0.05071 0.06185 -0.34985 -0.14376 26 1PX -0.06312 -0.02731 -0.00086 -0.02821 -0.16146 27 1PY -0.14657 -0.00752 -0.03044 0.19092 -0.15601 28 1PZ 0.05340 -0.01798 -0.03921 0.02725 0.11391 29 11 H 1S 0.11120 -0.00704 0.06126 -0.20644 -0.08912 30 12 H 1S 0.10962 -0.03762 0.02521 -0.19949 -0.09747 31 13 H 1S 0.21400 -0.00970 -0.02707 0.01341 0.25151 32 14 H 1S -0.21377 -0.01080 0.02238 -0.01632 0.25145 33 15 C 1S 0.08833 0.23629 0.32745 0.12279 -0.03116 34 1PX 0.04783 0.12775 -0.01245 -0.01630 0.05574 35 1PY -0.05278 0.21704 -0.22945 -0.08544 -0.07839 36 1PZ -0.00074 -0.09753 -0.03879 0.00843 0.02137 37 16 H 1S 0.08048 0.09085 0.25369 0.07317 0.02932 38 17 C 1S -0.06309 0.23644 -0.32608 -0.12205 -0.03722 39 1PX -0.04894 0.12803 0.01364 0.01654 0.05720 40 1PY -0.05935 -0.21523 -0.23102 -0.08577 0.07391 41 1PZ -0.00258 -0.10067 0.03630 -0.01078 0.02343 42 18 H 1S -0.07050 0.09095 -0.25361 -0.07261 0.02442 43 19 O 1S -0.09577 -0.36871 -0.11304 -0.05429 0.03109 44 1PX 0.05801 -0.10780 0.28278 0.13492 -0.01349 45 1PY -0.02334 0.16892 -0.05753 -0.02506 -0.03406 46 1PZ -0.02767 0.08530 -0.22097 -0.08566 0.02777 47 20 O 1S 0.09111 -0.37000 0.11113 0.05442 0.03268 48 1PX -0.04378 -0.10691 -0.28211 -0.13560 -0.01999 49 1PY -0.01974 -0.17008 -0.06199 -0.02693 0.03230 50 1PZ 0.01637 0.08262 0.21966 0.08437 0.03375 51 21 C 1S -0.01430 0.45618 0.00017 0.00008 0.04509 52 1PX 0.00137 -0.09999 -0.00060 -0.00052 -0.02807 53 1PY 0.06568 -0.00133 0.26493 0.11900 0.00294 54 1PZ -0.00054 0.08097 0.00180 0.00024 0.01456 55 22 H 1S -0.00685 0.24219 0.00007 0.00026 0.03447 56 23 H 1S -0.00660 0.24012 0.00023 -0.00033 0.01959 11 12 13 14 15 O O O O O Eigenvalues -- -0.65932 -0.63363 -0.62296 -0.60020 -0.58289 1 1 C 1S -0.05258 -0.00881 -0.04527 -0.21922 -0.01692 2 1PX 0.10998 -0.15388 0.03285 0.05262 0.07328 3 1PY -0.02446 0.11956 -0.16611 -0.11528 0.05043 4 1PZ -0.16036 0.12383 -0.18079 -0.14227 -0.02640 5 2 C 1S 0.02992 0.01046 -0.05115 0.21691 -0.01552 6 1PX 0.06288 -0.08081 -0.03166 -0.04100 0.05430 7 1PY -0.13817 0.18963 -0.24911 0.17590 -0.00146 8 1PZ 0.05730 -0.03657 -0.06921 -0.13828 0.11382 9 3 C 1S 0.03126 0.01048 -0.05384 -0.21635 -0.01650 10 1PX 0.06084 -0.07827 -0.03332 0.03893 0.05598 11 1PY 0.13654 -0.19049 0.25169 0.17378 0.00500 12 1PZ 0.05737 -0.03747 -0.06354 0.13982 0.11508 13 4 C 1S -0.05392 -0.00748 -0.04146 0.21951 -0.01458 14 1PX 0.10998 -0.15233 0.03086 -0.05188 0.07420 15 1PY 0.02801 -0.12350 0.16618 -0.11766 -0.05033 16 1PZ -0.16022 0.12294 -0.17749 0.14217 -0.02620 17 5 H 1S -0.14182 0.14252 -0.16662 -0.23309 -0.02627 18 6 H 1S -0.14284 0.14355 -0.16337 0.23395 -0.02461 19 7 C 1S 0.00712 0.01663 -0.00750 -0.17519 0.00305 20 1PX 0.00425 0.06714 -0.17443 -0.17787 0.25247 21 1PY -0.06044 0.07677 -0.13756 -0.06773 -0.01695 22 1PZ 0.16345 -0.13882 0.01526 0.07517 0.24860 23 8 H 1S -0.12066 0.10539 -0.03561 -0.13559 -0.17809 24 9 H 1S 0.02618 0.03480 -0.13383 -0.18532 0.20739 25 10 C 1S 0.00524 0.01625 -0.00529 0.17539 0.00450 26 1PX 0.00276 0.06785 -0.17386 0.17794 0.25339 27 1PY 0.05929 -0.07423 0.13468 -0.06521 0.01627 28 1PZ 0.16439 -0.13948 0.01633 -0.07845 0.24849 29 11 H 1S -0.12181 0.10484 -0.03352 0.13659 -0.17792 30 12 H 1S 0.02425 0.03509 -0.13182 0.18500 0.20828 31 13 H 1S -0.08695 0.13603 -0.17797 -0.24170 -0.02437 32 14 H 1S -0.08889 0.13580 -0.17502 0.24242 -0.02042 33 15 C 1S -0.06526 -0.02253 0.02474 -0.04116 0.04691 34 1PX -0.12401 0.00754 0.16676 -0.11703 -0.17441 35 1PY 0.26174 0.02319 -0.08581 0.03099 -0.15718 36 1PZ 0.19099 0.19682 0.06537 0.06379 0.04552 37 16 H 1S -0.26084 -0.08467 0.06498 -0.10232 0.02122 38 17 C 1S -0.06503 -0.02267 0.02550 0.03930 0.04653 39 1PX -0.12327 0.00797 0.16595 0.11605 -0.17536 40 1PY -0.26435 -0.02609 0.08501 0.03071 0.15619 41 1PZ 0.18790 0.19703 0.06711 -0.06067 0.04737 42 18 H 1S -0.26085 -0.08568 0.06380 0.09912 0.02170 43 19 O 1S -0.15198 -0.07834 0.09514 0.02266 -0.07595 44 1PX 0.05858 0.23921 0.11130 0.13765 0.25740 45 1PY 0.27164 0.07813 -0.16728 -0.03478 -0.08631 46 1PZ 0.02375 0.20549 0.20757 -0.11921 -0.15002 47 20 O 1S -0.15180 -0.07859 0.09497 -0.02519 -0.07548 48 1PX 0.06029 0.23858 0.11051 -0.13973 0.25787 49 1PY -0.27118 -0.07989 0.16454 -0.04181 0.08976 50 1PZ 0.01977 0.20609 0.20895 0.11645 -0.14815 51 21 C 1S -0.09766 -0.00582 0.02890 -0.00038 0.12712 52 1PX 0.23735 0.31584 0.09851 -0.00053 -0.20169 53 1PY 0.00089 -0.00066 -0.00193 0.16080 -0.00246 54 1PZ -0.13200 0.31838 0.34994 -0.00355 0.28788 55 22 H 1S -0.17222 -0.26445 -0.11589 0.00084 0.14152 56 23 H 1S -0.12693 0.23191 0.24707 -0.00344 0.24778 16 17 18 19 20 O O O O O Eigenvalues -- -0.56837 -0.55550 -0.53073 -0.50673 -0.49865 1 1 C 1S 0.09706 -0.00390 -0.00206 -0.02599 0.03567 2 1PX -0.07349 0.04750 0.00774 -0.15935 0.10735 3 1PY 0.04793 0.05177 0.29999 0.02096 -0.11375 4 1PZ 0.09712 0.07310 -0.24433 0.24857 -0.13628 5 2 C 1S -0.12159 -0.01232 -0.01994 -0.07363 -0.01612 6 1PX -0.06174 0.08811 -0.26863 -0.10502 -0.03347 7 1PY -0.05809 0.04027 -0.03372 0.41602 -0.01483 8 1PZ -0.00199 0.05720 0.30484 -0.09679 0.09453 9 3 C 1S 0.12136 -0.01249 -0.01931 0.07341 -0.01872 10 1PX 0.06297 0.08970 -0.26789 0.09995 -0.03867 11 1PY -0.05584 -0.03877 0.02656 0.41681 -0.00261 12 1PZ -0.00210 0.05760 0.30601 0.10473 0.08995 13 4 C 1S -0.09681 -0.00359 -0.00302 0.02711 0.03425 14 1PX 0.07254 0.04837 0.01285 0.16409 0.09946 15 1PY 0.05359 -0.05203 -0.29694 0.02672 0.11559 16 1PZ -0.09589 0.07266 -0.24809 -0.25094 -0.12552 17 5 H 1S 0.13975 0.03850 -0.03466 0.18440 -0.13563 18 6 H 1S -0.14038 0.03859 -0.03628 -0.18759 -0.12867 19 7 C 1S 0.03295 -0.01851 -0.00876 -0.03564 -0.04396 20 1PX 0.02605 0.20208 0.20895 0.07293 0.11208 21 1PY 0.00669 0.04685 -0.25055 0.01601 0.11164 22 1PZ -0.11410 0.24400 -0.21747 -0.21315 -0.08921 23 8 H 1S 0.10324 -0.16418 0.06883 0.12924 0.07385 24 9 H 1S 0.00776 0.18719 0.01722 -0.01888 0.05503 25 10 C 1S -0.03289 -0.01742 -0.00880 0.03460 -0.04522 26 1PX -0.02878 0.20455 0.20635 -0.07141 0.11522 27 1PY 0.00486 -0.04808 0.25524 0.01242 -0.10984 28 1PZ 0.11454 0.24355 -0.21376 0.20964 -0.10032 29 11 H 1S -0.10324 -0.16441 0.06754 -0.12647 0.07961 30 12 H 1S -0.00970 0.18853 0.01837 0.01772 0.05391 31 13 H 1S 0.09018 0.00633 -0.03041 -0.28847 -0.00610 32 14 H 1S -0.09116 0.00765 -0.03125 0.28775 -0.01750 33 15 C 1S -0.17737 0.06639 0.01806 0.06102 -0.04884 34 1PX -0.20638 0.18481 0.05961 0.00704 -0.03249 35 1PY 0.11283 0.15734 0.06263 -0.02694 -0.34870 36 1PZ 0.21257 -0.20261 0.00709 -0.02469 -0.17790 37 16 H 1S -0.30066 0.08074 -0.01377 0.04318 0.22814 38 17 C 1S 0.17710 0.06745 0.01980 -0.06348 -0.04580 39 1PX 0.20365 0.18615 0.06086 -0.00791 -0.03424 40 1PY 0.11765 -0.15332 -0.06191 -0.01194 0.35190 41 1PZ -0.21025 -0.20733 0.00605 0.01674 -0.17451 42 18 H 1S 0.30010 0.08362 -0.01231 -0.03325 0.23050 43 19 O 1S 0.07673 0.14410 0.04130 -0.04392 -0.11136 44 1PX 0.26865 -0.21941 -0.04845 -0.02908 -0.01268 45 1PY -0.11512 -0.09144 -0.06671 0.12057 0.26784 46 1PZ -0.17881 0.23911 0.04481 -0.01664 -0.01826 47 20 O 1S -0.07773 0.14282 0.03972 0.03830 -0.11450 48 1PX -0.26539 -0.22364 -0.04937 0.02718 -0.01184 49 1PY -0.11723 0.08584 0.06322 0.10650 -0.27625 50 1PZ 0.17553 0.24003 0.04775 0.01804 -0.02200 51 21 C 1S 0.00048 -0.09122 -0.01883 0.00119 0.06427 52 1PX -0.00179 0.24505 -0.05853 0.00886 0.34896 53 1PY 0.32905 0.00189 0.00171 -0.07726 0.00372 54 1PZ 0.00386 0.05863 -0.03457 -0.00363 -0.08376 55 22 H 1S 0.00059 -0.23198 0.04082 -0.00504 -0.20642 56 23 H 1S 0.00146 0.01292 -0.04450 -0.00090 0.00029 21 22 23 24 25 O O O O O Eigenvalues -- -0.49227 -0.48463 -0.46345 -0.46264 -0.44438 1 1 C 1S 0.04233 0.01605 0.01419 0.02896 -0.03226 2 1PX 0.08262 0.03578 -0.09201 0.20959 0.00561 3 1PY -0.26354 0.00683 -0.03667 0.13198 -0.01202 4 1PZ -0.15222 -0.01856 -0.09981 0.02700 -0.00520 5 2 C 1S -0.00950 0.00790 0.00880 0.02309 -0.03704 6 1PX -0.03155 0.03618 -0.16050 0.14314 -0.00505 7 1PY 0.04140 -0.06251 -0.15767 -0.06300 0.07820 8 1PZ 0.02647 0.02186 -0.10762 0.13267 0.06943 9 3 C 1S -0.00900 -0.00769 -0.01677 0.01715 0.03632 10 1PX -0.02952 -0.03469 0.09286 0.19096 -0.00145 11 1PY -0.03825 -0.06232 -0.16915 -0.00299 0.07700 12 1PZ 0.02703 -0.01923 0.04231 0.16458 -0.07196 13 4 C 1S 0.04277 -0.01580 -0.02471 0.02115 0.03185 14 1PX 0.08113 -0.03357 0.00005 0.22991 -0.01075 15 1PY 0.26612 0.00252 0.02027 -0.13319 -0.00669 16 1PZ -0.15145 0.01813 0.08172 0.06252 0.00264 17 5 H 1S -0.18696 -0.01222 -0.02701 0.00897 -0.02738 18 6 H 1S -0.18841 0.01273 0.02098 0.01843 0.02550 19 7 C 1S -0.07490 -0.00089 0.02432 0.01262 -0.01188 20 1PX 0.17361 -0.02889 -0.18328 -0.18840 0.29512 21 1PY 0.39633 -0.00726 -0.01471 0.05600 -0.00582 22 1PZ -0.15876 0.02950 -0.20008 -0.16878 0.22295 23 8 H 1S 0.16773 -0.01720 0.16757 0.15856 -0.19415 24 9 H 1S 0.13466 -0.01416 -0.16864 -0.15632 0.26169 25 10 C 1S -0.07449 0.00123 -0.02750 0.00234 0.01183 26 1PX 0.17781 0.02705 0.24444 -0.09734 -0.29267 27 1PY -0.39244 -0.00269 0.00905 -0.05700 -0.00406 28 1PZ 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0.03305 0.03792 0.07631 16 1PZ 0.34872 0.01275 0.11136 -0.09912 -0.09990 17 5 H 1S -0.19581 -0.00148 -0.01849 0.06998 0.23559 18 6 H 1S -0.19719 -0.00659 -0.01542 -0.06588 0.24147 19 7 C 1S -0.06198 -0.09294 -0.13039 -0.06119 -0.16549 20 1PX 0.01402 0.08048 -0.07773 0.21039 -0.10169 21 1PY -0.03009 -0.02275 -0.06746 -0.01161 -0.06650 22 1PZ -0.11563 0.16326 -0.09840 0.31324 0.02390 23 8 H 1S -0.03144 0.19830 -0.01379 0.35167 0.13551 24 9 H 1S 0.07775 -0.05513 0.20167 -0.23739 0.18707 25 10 C 1S -0.06235 0.05592 -0.15239 0.05638 -0.16953 26 1PX 0.01219 -0.09730 -0.04998 -0.21485 -0.10612 27 1PY 0.03129 -0.00345 0.07153 -0.00752 0.06598 28 1PZ -0.11612 -0.18423 -0.04224 -0.31319 0.02306 29 11 H 1S -0.03271 -0.19571 0.04872 -0.34997 0.13646 30 12 H 1S 0.07900 0.10501 0.17457 0.24380 0.19391 31 13 H 1S -0.05051 0.02378 0.08933 0.09087 0.37384 32 14 H 1S -0.05285 -0.00029 0.09518 -0.08740 0.38118 33 15 C 1S 0.11893 0.03143 -0.26916 -0.04056 0.09875 34 1PX 0.01908 0.13291 -0.09487 -0.05652 0.02219 35 1PY -0.11077 -0.32086 0.29032 0.14714 -0.10028 36 1PZ -0.06702 -0.22389 0.16514 0.12593 -0.05195 37 16 H 1S -0.19264 -0.37089 0.48617 0.20918 -0.17616 38 17 C 1S 0.12068 -0.09841 -0.25410 0.03177 0.09914 39 1PX 0.02004 -0.15004 -0.05578 0.05304 0.02140 40 1PY 0.11882 -0.38723 -0.20176 0.14062 0.10068 41 1PZ -0.07336 0.25456 0.10582 -0.12034 -0.05067 42 18 H 1S -0.20244 0.48162 0.38029 -0.19497 -0.17599 43 19 O 1S -0.00040 0.02377 -0.00597 -0.01123 -0.00032 44 1PX -0.02523 0.01351 0.05588 -0.00592 -0.02637 45 1PY 0.01777 0.05332 -0.05214 -0.02465 0.01742 46 1PZ 0.02872 0.01104 -0.04836 -0.00912 0.01614 47 20 O 1S 0.00017 -0.02439 0.00002 0.01111 -0.00036 48 1PX -0.02466 0.00089 0.05690 0.00787 -0.02660 49 1PY -0.01936 0.06477 0.03786 -0.02316 -0.01774 50 1PZ 0.02908 -0.02231 -0.04391 0.00733 0.01594 51 21 C 1S -0.04033 0.00850 0.06518 0.00110 -0.01346 52 1PX -0.01027 0.00167 0.01622 0.00048 -0.00387 53 1PY -0.00049 0.05578 -0.00688 -0.02099 -0.00032 54 1PZ -0.00505 -0.00314 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0.03274 0.05060 -0.05463 -0.00003 12 1PZ -0.11369 -0.05051 -0.10937 -0.02466 0.00271 13 4 C 1S -0.00375 0.00746 -0.00425 0.30631 -0.12873 14 1PX -0.01197 -0.00080 -0.01769 0.12149 0.55348 15 1PY -0.00494 0.00845 -0.02749 -0.22280 0.04346 16 1PZ -0.00094 0.01726 0.00831 -0.44356 0.45079 17 5 H 1S -0.00146 0.01446 -0.01224 0.03656 0.00146 18 6 H 1S 0.00196 -0.02040 0.06096 -0.02010 -0.00125 19 7 C 1S 0.27676 -0.19755 -0.26445 0.00202 0.00206 20 1PX -0.26433 0.25784 0.38653 0.00163 0.02282 21 1PY 0.21661 -0.02128 -0.15337 0.00203 0.02106 22 1PZ 0.32989 -0.18618 -0.18481 -0.00447 0.00388 23 8 H 1S -0.01104 0.00358 -0.00435 0.02374 0.01098 24 9 H 1S 0.03381 0.01047 0.02458 0.01503 0.05159 25 10 C 1S 0.00196 0.00771 -0.00035 0.23149 0.27361 26 1PX 0.02296 0.01333 0.00448 -0.35497 -0.25597 27 1PY -0.02111 0.01502 0.00224 -0.16872 -0.22242 28 1PZ 0.00390 -0.00425 0.00944 0.28254 0.32622 29 11 H 1S 0.01072 -0.01944 -0.02697 -0.00843 -0.01118 30 12 H 1S 0.05204 -0.00230 -0.00102 -0.00023 0.03396 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0.142728 10 C -0.262134 11 H 0.129014 12 H 0.142660 13 H 0.133396 14 H 0.133348 15 C -0.003210 16 H 0.181528 17 C -0.002207 18 H 0.181317 19 O -0.420320 20 O -0.421695 21 C 0.212596 22 H 0.127305 23 H 0.126369 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029025 2 C 0.029124 3 C 0.026401 4 C -0.026627 7 C 0.008903 10 C 0.009540 15 C 0.178318 17 C 0.179110 19 O -0.420320 20 O -0.421695 21 C 0.466270 APT charges: 1 1 C -0.172303 2 C -0.104225 3 C -0.106995 4 C -0.169731 5 H 0.143278 6 H 0.143105 7 C -0.262862 8 H 0.129037 9 H 0.142728 10 C -0.262134 11 H 0.129014 12 H 0.142660 13 H 0.133396 14 H 0.133348 15 C -0.003210 16 H 0.181528 17 C -0.002207 18 H 0.181317 19 O -0.420320 20 O -0.421695 21 C 0.212596 22 H 0.127305 23 H 0.126369 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.029025 2 C 0.029124 3 C 0.026401 4 C -0.026627 7 C 0.008903 10 C 0.009540 15 C 0.178318 17 C 0.179110 19 O -0.420320 20 O -0.421695 21 C 0.466270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1294 Y= 0.0080 Z= -0.8265 Tot= 1.3995 N-N= 3.819542381898D+02 E-N=-6.876406927023D+02 KE=-3.753711466867D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167778 -1.025729 2 O -1.087185 -1.118744 3 O -1.058062 -0.868468 4 O -0.965537 -0.962293 5 O -0.954123 -0.976435 6 O -0.949416 -0.987398 7 O -0.870666 -0.802666 8 O -0.803031 -0.748781 9 O -0.791381 -0.808024 10 O -0.763800 -0.794141 11 O -0.659322 -0.634947 12 O -0.633631 -0.604547 13 O -0.622962 -0.606701 14 O -0.600196 -0.640900 15 O -0.582893 -0.548803 16 O -0.568370 -0.541823 17 O -0.555496 -0.510487 18 O -0.530731 -0.500640 19 O -0.506727 -0.531210 20 O -0.498655 -0.474773 21 O -0.492266 -0.500019 22 O -0.484632 -0.336848 23 O -0.463448 -0.420707 24 O -0.462641 -0.470182 25 O -0.444383 -0.397692 26 O -0.430889 -0.451467 27 O -0.423182 -0.446162 28 O -0.390373 -0.391725 29 O -0.312094 -0.374512 30 O -0.300647 -0.291733 31 V 0.017874 -0.303750 32 V 0.024962 -0.278978 33 V 0.060982 -0.189783 34 V 0.082933 -0.150469 35 V 0.086913 -0.259284 36 V 0.111883 -0.134247 37 V 0.143632 -0.214660 38 V 0.148537 -0.228452 39 V 0.163036 -0.119803 40 V 0.171813 -0.199218 41 V 0.172364 -0.221890 42 V 0.182933 -0.200685 43 V 0.184327 -0.270901 44 V 0.188870 -0.271996 45 V 0.191669 -0.245412 46 V 0.204838 -0.223998 47 V 0.208469 -0.236594 48 V 0.209124 -0.254309 49 V 0.212408 -0.251006 50 V 0.217528 -0.270399 51 V 0.220491 -0.265873 52 V 0.226624 -0.262220 53 V 0.230560 -0.256861 54 V 0.235004 -0.242359 55 V 0.240849 -0.243358 56 V 0.241718 -0.214796 Total kinetic energy from orbitals=-3.753711466867D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.136 -0.026 81.675 -8.496 0.226 64.439 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 -0.000010578 -0.000167827 -0.000022139 2 6 0.014834658 0.006002105 0.011607739 3 6 0.014346476 -0.005910042 0.011104816 4 6 -0.000015394 0.000164345 -0.000072173 5 1 -0.000009767 0.000058931 0.000021100 6 1 -0.000010316 -0.000061954 0.000019937 7 6 -0.000002085 0.000019516 -0.000003113 8 1 0.000004594 -0.000001024 -0.000006321 9 1 -0.000004215 -0.000005286 -0.000005979 10 6 -0.000002506 -0.000015797 -0.000002022 11 1 0.000001809 -0.000000509 -0.000007952 12 1 -0.000003475 0.000007327 -0.000011700 13 1 0.000016117 -0.000008028 0.000024518 14 1 -0.000005845 0.000005288 0.000005831 15 6 -0.014341081 0.005943993 -0.011054262 16 1 0.000043910 -0.000000970 0.000007785 17 6 -0.014861680 -0.006019269 -0.011616277 18 1 0.000026156 -0.000012834 -0.000008409 19 8 -0.000023127 0.000037649 0.000017812 20 8 -0.000017946 -0.000032807 0.000017150 21 6 0.000026610 -0.000004152 -0.000026669 22 1 0.000009658 0.000000985 0.000012025 23 1 -0.000001975 0.000000361 -0.000001697 ------------------------------------------------------------------- Cartesian Forces: Max 0.014861680 RMS 0.004678369 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013354401 RMS 0.001649403 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 --- -0.02464 0.00082 0.00296 0.00496 0.00510 Eigenvalues --- 0.00754 0.00891 0.00929 0.01158 0.01253 Eigenvalues --- 0.01470 0.01554 0.01791 0.01851 0.02158 Eigenvalues --- 0.02386 0.02523 0.02571 0.02723 0.02839 Eigenvalues --- 0.03454 0.04227 0.04800 0.04940 0.05157 Eigenvalues --- 0.05229 0.05653 0.05694 0.06526 0.06756 Eigenvalues --- 0.07115 0.07528 0.08542 0.08932 0.09905 Eigenvalues --- 0.10211 0.10398 0.10725 0.12560 0.19360 Eigenvalues --- 0.21275 0.22109 0.22840 0.23556 0.23941 Eigenvalues --- 0.24833 0.25119 0.25159 0.26311 0.26596 Eigenvalues --- 0.26866 0.27607 0.28132 0.29663 0.30625 Eigenvalues --- 0.32115 0.32483 0.35457 0.36237 0.42161 Eigenvalues --- 0.53554 0.53952 0.61297 Eigenvectors required to have negative eigenvalues: R6 R11 D83 D77 D81 1 -0.50469 -0.46894 0.23011 0.20725 -0.20195 R12 D79 D90 R7 D86 1 -0.17850 -0.17558 -0.17441 -0.15228 0.14836 RFO step: Lambda0=1.024708921D-02 Lambda=-2.98705503D-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)= 0.02562765 RMS(Int)= 0.00158662 Iteration 2 RMS(Cart)= 0.00124472 RMS(Int)= 0.00093914 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00093913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58417 0.00081 0.00000 0.03186 0.03216 2.61633 R2 2.70757 0.00134 0.00000 -0.03827 -0.03782 2.66975 R3 2.05239 0.00005 0.00000 -0.00047 -0.00047 2.05193 R4 2.85157 0.00028 0.00000 0.00438 0.00463 2.85620 R5 2.05992 0.00001 0.00000 -0.00042 -0.00042 2.05950 R6 4.15740 0.01335 0.00000 -0.16025 -0.16093 3.99647 R7 4.38671 0.00597 0.00000 0.03764 0.03822 4.42493 R8 2.58302 0.00053 0.00000 0.03100 0.03112 2.61414 R9 2.85065 -0.00061 0.00000 0.00378 0.00297 2.85362 R10 2.05944 0.00000 0.00000 -0.00057 -0.00057 2.05887 R11 4.19069 0.01201 0.00000 -0.15750 -0.15913 4.03156 R12 4.39825 0.00573 0.00000 0.02080 0.02114 4.41939 R13 2.05259 0.00005 0.00000 -0.00030 -0.00030 2.05230 R14 2.08979 0.00001 0.00000 -0.00083 -0.00083 2.08897 R15 2.10134 -0.00001 0.00000 -0.00160 -0.00160 2.09975 R16 2.91350 0.00073 0.00000 0.00186 0.00205 2.91555 R17 2.08990 0.00013 0.00000 -0.00031 -0.00055 2.08935 R18 2.10139 -0.00001 0.00000 -0.00171 -0.00171 2.09968 R19 4.26719 0.00141 0.00000 0.09074 0.09143 4.35862 R20 2.02365 -0.00077 0.00000 0.00124 0.00209 2.02574 R21 2.60106 -0.00162 0.00000 0.03353 0.03374 2.63480 R22 2.66595 0.00022 0.00000 0.00100 0.00126 2.66721 R23 2.02460 -0.00147 0.00000 0.00144 0.00214 2.02674 R24 2.66789 0.00018 0.00000 0.00280 0.00308 2.67098 R25 2.74862 -0.00049 0.00000 -0.00246 -0.00316 2.74546 R26 2.74787 -0.00049 0.00000 -0.00326 -0.00391 2.74396 R27 2.07338 -0.00001 0.00000 0.00005 0.00005 2.07344 R28 2.07438 0.00000 0.00000 0.00040 0.00040 2.07478 A1 2.06660 0.00032 0.00000 -0.00934 -0.01015 2.05645 A2 2.12253 -0.00021 0.00000 -0.01002 -0.00965 2.11287 A3 2.07508 -0.00010 0.00000 0.01922 0.01962 2.09471 A4 2.11494 -0.00062 0.00000 -0.02303 -0.02552 2.08942 A5 2.10687 0.00039 0.00000 -0.01029 -0.01140 2.09548 A6 1.67182 0.00052 0.00000 0.04617 0.04759 1.71941 A7 2.13583 -0.00079 0.00000 0.04964 0.04883 2.18466 A8 2.01134 0.00029 0.00000 0.00384 0.00289 2.01423 A9 1.63441 -0.00050 0.00000 0.03181 0.03202 1.66643 A10 1.47068 0.00054 0.00000 0.02667 0.02796 1.49864 A11 1.70129 -0.00023 0.00000 0.00858 0.00797 1.70927 A12 1.37035 0.00027 0.00000 0.01116 0.01165 1.38200 A13 2.11702 -0.00045 0.00000 -0.02099 -0.02303 2.09400 A14 2.10789 0.00039 0.00000 -0.00965 -0.01071 2.09718 A15 1.66472 0.00076 0.00000 0.04541 0.04681 1.71153 A16 2.12627 -0.00021 0.00000 0.05086 0.05072 2.17699 A17 2.01159 0.00013 0.00000 0.00384 0.00301 2.01460 A18 1.62877 -0.00061 0.00000 0.02847 0.02847 1.65724 A19 1.46753 -0.00017 0.00000 0.02142 0.02159 1.48912 A20 1.70415 -0.00040 0.00000 0.00729 0.00661 1.71075 A21 1.37352 0.00029 0.00000 0.00985 0.01045 1.38397 A22 2.06732 0.00009 0.00000 -0.00901 -0.01000 2.05732 A23 2.07464 0.00001 0.00000 0.01903 0.01945 2.09409 A24 2.12257 -0.00007 0.00000 -0.01003 -0.00950 2.11307 A25 1.94074 -0.00010 0.00000 0.00042 0.00068 1.94141 A26 1.87171 0.00004 0.00000 0.00529 0.00566 1.87737 A27 1.97707 0.00011 0.00000 -0.01067 -0.01174 1.96533 A28 1.83692 0.00002 0.00000 0.00229 0.00209 1.83902 A29 1.92596 0.00005 0.00000 0.00219 0.00267 1.92863 A30 1.90494 -0.00012 0.00000 0.00160 0.00177 1.90672 A31 1.97725 0.00077 0.00000 -0.01038 -0.01081 1.96644 A32 1.94035 -0.00061 0.00000 -0.00140 -0.00155 1.93879 A33 1.87204 -0.00033 0.00000 0.00550 0.00546 1.87750 A34 1.92597 0.00003 0.00000 0.00237 0.00264 1.92860 A35 1.90493 -0.00021 0.00000 0.00172 0.00195 1.90688 A36 1.83682 0.00030 0.00000 0.00340 0.00351 1.84033 A37 1.70063 0.00149 0.00000 -0.00559 -0.00580 1.69483 A38 1.88076 -0.00006 0.00000 0.00183 0.00190 1.88267 A39 1.75308 0.00125 0.00000 0.02551 0.02513 1.77822 A40 2.34553 0.00090 0.00000 -0.03197 -0.03580 2.30973 A41 1.95267 -0.00014 0.00000 -0.00676 -0.01057 1.94209 A42 1.91603 -0.00009 0.00000 -0.00712 -0.00758 1.90845 A43 0.98489 -0.00124 0.00000 -0.01305 -0.01339 0.97151 A44 1.84874 0.00184 0.00000 -0.05921 -0.06085 1.78789 A45 1.88578 -0.00076 0.00000 0.00173 0.00084 1.88662 A46 1.75365 0.00158 0.00000 0.02629 0.02646 1.78011 A47 2.34200 0.00183 0.00000 -0.03366 -0.03704 2.30496 A48 1.91468 0.00007 0.00000 -0.00824 -0.00878 1.90591 A49 1.95094 -0.00086 0.00000 -0.01094 -0.01644 1.93450 A50 1.86451 0.00030 0.00000 0.00521 0.00570 1.87020 A51 1.86451 0.00023 0.00000 0.00526 0.00578 1.87029 A52 1.85797 -0.00045 0.00000 0.00050 -0.00018 1.85778 A53 1.88796 0.00034 0.00000 -0.00105 -0.00090 1.88706 A54 1.89535 -0.00013 0.00000 0.00075 0.00091 1.89626 A55 1.88793 0.00029 0.00000 -0.00078 -0.00067 1.88725 A56 1.89615 -0.00008 0.00000 0.00135 0.00155 1.89770 A57 2.03114 -0.00001 0.00000 -0.00068 -0.00069 2.03045 D1 -0.55038 0.00030 0.00000 -0.09005 -0.08959 -0.63998 D2 2.94165 0.00005 0.00000 0.00903 0.00841 2.95006 D3 1.15686 -0.00009 0.00000 -0.02783 -0.02812 1.12873 D4 1.26823 -0.00006 0.00000 -0.03181 -0.03204 1.23619 D5 2.80162 0.00027 0.00000 -0.09165 -0.09098 2.71064 D6 0.01046 0.00002 0.00000 0.00743 0.00703 0.01749 D7 -1.77432 -0.00012 0.00000 -0.02943 -0.02951 -1.80383 D8 -1.66295 -0.00009 0.00000 -0.03341 -0.03343 -1.69638 D9 0.00278 0.00011 0.00000 0.00038 0.00062 0.00341 D10 -2.93590 0.00000 0.00000 0.00164 0.00202 -2.93388 D11 2.93979 0.00012 0.00000 -0.00154 -0.00156 2.93824 D12 0.00111 0.00002 0.00000 -0.00028 -0.00016 0.00095 D13 2.70652 -0.00024 0.00000 0.08319 0.08261 2.78914 D14 -1.57715 -0.00026 0.00000 0.08914 0.08870 -1.48845 D15 0.52573 -0.00031 0.00000 0.08819 0.08754 0.61328 D16 -0.76746 0.00002 0.00000 -0.01312 -0.01340 -0.78086 D17 1.23205 0.00001 0.00000 -0.00718 -0.00731 1.22473 D18 -2.94825 -0.00005 0.00000 -0.00812 -0.00847 -2.95672 D19 0.97842 -0.00044 0.00000 0.01261 0.01193 0.99035 D20 2.97793 -0.00045 0.00000 0.01855 0.01802 2.99594 D21 -1.20237 -0.00051 0.00000 0.01761 0.01686 -1.18551 D22 0.53141 0.00053 0.00000 0.01239 0.01343 0.54485 D23 2.53092 0.00052 0.00000 0.01833 0.01952 2.55044 D24 -1.64938 0.00046 0.00000 0.01739 0.01836 -1.63101 D25 -1.00568 0.00022 0.00000 0.01059 0.01074 -0.99494 D26 0.99952 0.00073 0.00000 0.01376 0.01323 1.01275 D27 1.12119 -0.00042 0.00000 -0.00134 -0.00097 1.12022 D28 3.12638 0.00009 0.00000 0.00182 0.00152 3.12790 D29 -3.13636 -0.00024 0.00000 0.00937 0.00933 -3.12702 D30 -1.13117 0.00027 0.00000 0.01253 0.01182 -1.11934 D31 0.54391 -0.00044 0.00000 0.08663 0.08605 0.62997 D32 -2.80642 -0.00032 0.00000 0.08887 0.08816 -2.71826 D33 -2.93652 -0.00020 0.00000 -0.00687 -0.00632 -2.94284 D34 -0.00366 -0.00008 0.00000 -0.00463 -0.00422 -0.00788 D35 -1.15259 -0.00011 0.00000 0.02820 0.02835 -1.12424 D36 1.78026 0.00000 0.00000 0.03043 0.03045 1.81071 D37 -1.26444 0.00032 0.00000 0.03348 0.03431 -1.23013 D38 1.66841 0.00044 0.00000 0.03571 0.03641 1.70483 D39 -0.51704 0.00029 0.00000 -0.07891 -0.07838 -0.59542 D40 -2.69766 0.00014 0.00000 -0.07293 -0.07239 -2.77006 D41 1.58616 0.00028 0.00000 -0.07938 -0.07888 1.50728 D42 2.94583 0.00001 0.00000 0.01190 0.01204 2.95786 D43 0.76520 -0.00014 0.00000 0.01788 0.01802 0.78322 D44 -1.23416 0.00000 0.00000 0.01143 0.01153 -1.22263 D45 1.19950 0.00074 0.00000 -0.01071 -0.00995 1.18954 D46 -0.98113 0.00059 0.00000 -0.00473 -0.00397 -0.98510 D47 -2.98049 0.00073 0.00000 -0.01118 -0.01046 -2.99095 D48 1.64506 -0.00020 0.00000 -0.00942 -0.01020 1.63487 D49 -0.53556 -0.00036 0.00000 -0.00344 -0.00421 -0.53977 D50 -2.53492 -0.00022 0.00000 -0.00989 -0.01070 -2.54563 D51 1.00866 -0.00053 0.00000 -0.01105 -0.01153 0.99713 D52 -0.99600 -0.00096 0.00000 -0.01499 -0.01500 -1.01100 D53 -1.11851 -0.00008 0.00000 0.00025 -0.00061 -1.11913 D54 -3.12317 -0.00051 0.00000 -0.00369 -0.00409 -3.12726 D55 3.13940 -0.00005 0.00000 -0.00967 -0.01005 3.12935 D56 1.13475 -0.00048 0.00000 -0.01360 -0.01353 1.12122 D57 2.43707 -0.00032 0.00000 0.00167 0.00212 2.43918 D58 0.28350 0.00041 0.00000 -0.00187 -0.00139 0.28211 D59 -1.76320 0.00029 0.00000 0.00224 0.00336 -1.75984 D60 -0.00469 -0.00003 0.00000 -0.00585 -0.00586 -0.01054 D61 2.18368 -0.00022 0.00000 -0.01373 -0.01400 2.16968 D62 -2.08912 0.00003 0.00000 -0.00734 -0.00716 -2.09629 D63 -2.19343 -0.00002 0.00000 -0.00002 0.00003 -2.19340 D64 -0.00506 -0.00021 0.00000 -0.00790 -0.00812 -0.01318 D65 2.00532 0.00005 0.00000 -0.00150 -0.00128 2.00404 D66 2.07924 0.00001 0.00000 -0.00491 -0.00502 2.07422 D67 -2.01558 -0.00018 0.00000 -0.01279 -0.01316 -2.02874 D68 -0.00520 0.00007 0.00000 -0.00639 -0.00632 -0.01152 D69 0.55582 0.00109 0.00000 -0.00575 -0.00499 0.55082 D70 -1.65333 0.00051 0.00000 0.00709 0.00829 -1.64503 D71 2.57702 0.00057 0.00000 0.00197 0.00267 2.57969 D72 -0.39274 -0.00054 0.00000 0.00143 0.00092 -0.39183 D73 0.53271 0.00164 0.00000 -0.07743 -0.07711 0.45561 D74 1.08875 -0.00196 0.00000 0.11713 0.11361 1.20236 D75 -2.49591 0.00000 0.00000 -0.02348 -0.02474 -2.52065 D76 -0.00181 0.00030 0.00000 0.00009 0.00035 -0.00146 D77 1.69964 -0.00380 0.00000 0.12499 0.12362 1.82326 D78 -1.89816 -0.00119 0.00000 -0.02741 -0.02663 -1.92478 D79 -1.68605 0.00359 0.00000 -0.11107 -0.10992 -1.79597 D80 0.01540 -0.00051 0.00000 0.01383 0.01335 0.02875 D81 2.70079 0.00210 0.00000 -0.13856 -0.13690 2.56389 D82 1.89205 0.00167 0.00000 0.02723 0.02688 1.91893 D83 -2.68969 -0.00243 0.00000 0.15213 0.15014 -2.53954 D84 -0.00430 0.00018 0.00000 -0.00026 -0.00010 -0.00440 D85 1.91281 0.00062 0.00000 -0.00943 -0.00980 1.90301 D86 -2.87502 -0.00160 0.00000 0.09096 0.09212 -2.78290 D87 -0.06504 0.00013 0.00000 -0.02096 -0.02105 -0.08608 D88 -1.91142 -0.00034 0.00000 0.01004 0.01106 -1.90036 D89 0.07185 -0.00042 0.00000 0.02142 0.02127 0.09312 D90 2.86632 0.00227 0.00000 -0.10117 -0.10145 2.76487 D91 0.10649 -0.00041 0.00000 0.03367 0.03377 0.14025 D92 2.13196 -0.00015 0.00000 0.03251 0.03245 2.16441 D93 -1.93221 -0.00002 0.00000 0.03145 0.03159 -1.90061 D94 -0.10898 0.00053 0.00000 -0.03387 -0.03387 -0.14286 D95 -2.13448 0.00022 0.00000 -0.03252 -0.03241 -2.16689 D96 1.92918 0.00010 0.00000 -0.03205 -0.03213 1.89705 Item Value Threshold Converged? Maximum Force 0.013354 0.000450 NO RMS Force 0.001649 0.000300 NO Maximum Displacement 0.112650 0.001800 NO RMS Displacement 0.026121 0.001200 NO Predicted change in Energy= 4.516932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599521 0.697392 1.458685 2 6 0 0.971315 1.351406 0.296408 3 6 0 0.990768 -1.354342 0.286333 4 6 0 0.607862 -0.715336 1.451964 5 1 0 0.130331 1.233949 2.277830 6 1 0 0.144059 -1.264694 2.265935 7 6 0 2.074868 0.780545 -0.564245 8 1 0 2.023211 1.175357 -1.595477 9 1 0 3.041478 1.146922 -0.156740 10 6 0 2.079930 -0.762244 -0.575910 11 1 0 2.017174 -1.141841 -1.612442 12 1 0 3.053456 -1.128448 -0.185154 13 1 0 0.836411 -2.427001 0.174049 14 1 0 0.809590 2.424705 0.198298 15 6 0 -0.610216 -0.691399 -0.958174 16 1 0 -0.272908 -1.407787 -1.680770 17 6 0 -0.611080 0.702835 -0.947748 18 1 0 -0.293894 1.427015 -1.672472 19 8 0 -1.739371 -1.164925 -0.256099 20 8 0 -1.746514 1.161705 -0.242068 21 6 0 -2.408335 -0.006535 0.310778 22 1 0 -3.448148 -0.007623 -0.039467 23 1 0 -2.260817 -0.013460 1.398724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384504 0.000000 3 C 2.395223 2.705836 0.000000 4 C 1.412769 2.395585 1.383344 0.000000 5 H 1.085832 2.155709 3.377227 2.170208 0.000000 6 H 2.169995 3.377479 2.154942 1.086028 2.498709 7 C 2.505157 1.511435 2.540965 2.907726 3.473355 8 H 3.403417 2.171799 3.317609 3.855494 4.311489 9 H 2.962234 2.129021 3.264666 3.460985 3.795982 10 C 2.908905 2.541158 1.510072 2.506284 3.991185 11 H 3.850238 3.309654 2.168873 3.399801 4.933434 12 H 3.472420 3.273666 2.127912 2.971826 4.493537 13 H 3.386478 3.782793 1.089509 2.148277 4.281004 14 H 2.148561 1.089840 3.784412 3.387068 2.490732 15 C 3.038652 2.871980 2.133410 2.700564 3.837590 16 H 3.879315 3.615310 2.338638 3.327050 4.776179 17 C 2.693790 2.114839 2.884589 3.042310 3.352034 18 H 3.336867 2.341572 3.636375 3.894218 3.977704 19 O 3.446611 3.739653 2.789942 2.937535 3.958685 20 O 2.934625 2.777146 3.755318 3.454868 3.142874 21 C 3.295512 3.642286 3.656650 3.301841 3.442808 22 H 4.373228 4.635884 4.650137 4.379091 4.440369 23 H 2.947955 3.677586 3.688928 2.953775 2.836626 6 7 8 9 10 6 H 0.000000 7 C 3.990107 0.000000 8 H 4.939187 1.105434 0.000000 9 H 4.481103 1.111138 1.762851 0.000000 10 C 3.475074 1.542842 2.190213 2.178347 0.000000 11 H 4.308765 2.190346 2.317269 2.899432 1.105635 12 H 3.806704 2.178440 2.891009 2.275579 1.111103 13 H 2.491244 3.516704 4.185296 4.212442 2.209116 14 H 4.281322 2.210353 2.500275 2.596171 3.517074 15 C 3.360427 3.087309 3.290269 4.166124 2.718092 16 H 3.971249 3.398158 3.457176 4.453578 2.678299 17 C 3.843067 2.714302 2.753601 3.763521 3.086463 18 H 4.790422 2.693905 2.332002 3.674317 3.410329 19 O 3.149273 4.292812 4.629026 5.311406 3.853764 20 O 3.968848 3.853835 4.005338 4.788775 4.295894 21 C 3.452582 4.635114 4.966818 5.590125 4.637008 22 H 4.449612 5.603598 5.810023 6.592569 5.605075 23 H 2.846238 4.825129 5.360170 5.646263 4.827209 11 12 13 14 15 11 H 0.000000 12 H 1.763862 0.000000 13 H 2.497476 2.594332 0.000000 14 H 4.178192 4.219818 4.851841 0.000000 15 C 2.744839 3.769756 2.527245 3.614330 0.000000 16 H 2.306484 3.657813 2.389506 4.403486 1.071976 17 C 3.279080 4.167010 3.626228 2.509296 1.394274 18 H 3.455960 4.466235 4.420483 2.390156 2.257866 19 O 3.993974 4.793492 2.900434 4.425961 1.411428 20 O 4.620563 5.318624 4.441111 2.884920 2.288663 21 C 4.957099 5.597840 4.050399 4.034678 2.304889 22 H 5.799176 6.599116 4.925081 4.909285 3.060299 23 H 5.351782 5.656269 4.113129 4.100375 2.956189 16 17 18 19 20 16 H 0.000000 17 C 2.259736 0.000000 18 H 2.834891 1.072505 0.000000 19 O 2.058928 2.289093 3.288415 0.000000 20 O 3.292972 1.413420 2.055858 2.326683 0.000000 21 C 3.238799 2.305910 3.234070 1.452836 1.452043 22 H 3.838813 3.062463 3.830692 2.075137 2.074591 23 H 3.921634 2.956458 3.921224 2.082359 2.082719 21 22 23 21 C 0.000000 22 H 1.097215 0.000000 23 H 1.097924 1.864988 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 0.604550 0.697453 1.457031 2 6 0 0.971818 1.351314 0.293231 3 6 0 0.991065 -1.354436 0.283381 4 6 0 0.612777 -0.715277 1.450435 5 1 0 0.138614 1.234131 2.277953 6 1 0 0.152139 -1.264515 2.266282 7 6 0 2.071949 0.780289 -0.571685 8 1 0 2.016267 1.174990 -1.602751 9 1 0 3.040174 1.146651 -0.168019 10 6 0 2.076869 -0.762502 -0.583198 11 1 0 2.010020 -1.142211 -1.619433 12 1 0 3.051899 -1.128723 -0.196227 13 1 0 0.836201 -2.427097 0.171824 14 1 0 0.809776 2.424613 0.195637 15 6 0 -0.614752 -0.691532 -0.954904 16 1 0 -0.280329 -1.408021 -1.678739 17 6 0 -0.615490 0.702704 -0.944631 18 1 0 -0.301107 1.426783 -1.670675 19 8 0 -1.741172 -1.164909 -0.248349 20 8 0 -1.748116 1.161723 -0.234549 21 6 0 -2.407834 -0.006414 0.321021 22 1 0 -3.449013 -0.007476 -0.025138 23 1 0 -2.256046 -0.013227 1.408381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9580193 1.0855267 0.9978127 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 382.5240854088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\E2endoTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000100 -0.001373 -0.000014 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.599272599425E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-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 -0.002840904 -0.007888172 0.004758612 2 6 0.001560947 0.003012386 -0.005298634 3 6 0.001184781 -0.003059537 -0.005084209 4 6 -0.002820528 0.007912088 0.004887074 5 1 0.000433293 -0.000043819 0.000315402 6 1 0.000436432 0.000046064 0.000315617 7 6 0.000550984 -0.000174225 0.000007702 8 1 -0.000086969 -0.000055811 0.000052961 9 1 0.000108934 -0.000053690 -0.000100664 10 6 0.000887314 0.000257302 -0.000130893 11 1 0.000171775 0.000091304 -0.000009841 12 1 0.000191036 0.000077225 -0.000185363 13 1 0.000197563 -0.000310530 0.000112712 14 1 0.000194284 0.000291180 0.000054718 15 6 0.000847114 -0.007246603 0.001372752 16 1 -0.000273597 -0.000141676 -0.001630174 17 6 0.000475634 0.007263202 0.001445063 18 1 0.000351925 0.000127322 -0.001526828 19 8 -0.000762687 -0.000256842 0.000022477 20 8 -0.000840606 0.000128709 0.000180293 21 6 0.000034713 0.000023167 0.000440287 22 1 0.000014861 -0.000008304 -0.000011618 23 1 -0.000016299 0.000009259 0.000012553 ------------------------------------------------------------------- Cartesian Forces: Max 0.007912088 RMS 0.002355380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006504262 RMS 0.000930873 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 --- -0.04862 0.00083 0.00299 0.00496 0.00520 Eigenvalues --- 0.00815 0.00891 0.00956 0.01167 0.01325 Eigenvalues --- 0.01469 0.01551 0.01793 0.01854 0.02158 Eigenvalues --- 0.02410 0.02523 0.02575 0.02728 0.02840 Eigenvalues --- 0.03473 0.04248 0.04908 0.04987 0.05174 Eigenvalues --- 0.05217 0.05662 0.05723 0.06525 0.06748 Eigenvalues --- 0.07112 0.07527 0.08541 0.08931 0.09886 Eigenvalues --- 0.10202 0.10396 0.10707 0.12548 0.19336 Eigenvalues --- 0.21228 0.22090 0.22798 0.23549 0.23937 Eigenvalues --- 0.24817 0.25119 0.25159 0.26308 0.26592 Eigenvalues --- 0.26863 0.27604 0.28128 0.29657 0.30619 Eigenvalues --- 0.32103 0.32472 0.35431 0.35985 0.42119 Eigenvalues --- 0.53536 0.53922 0.60967 Eigenvectors required to have negative eigenvalues: R6 R11 D83 D77 D81 1 0.51209 0.47682 -0.21876 -0.20130 0.19525 D90 D79 R12 D86 R7 1 0.17900 0.17466 0.16533 -0.15292 0.14280 RFO step: Lambda0=2.211712887D-04 Lambda=-5.15350830D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00750049 RMS(Int)= 0.00005715 Iteration 2 RMS(Cart)= 0.00005180 RMS(Int)= 0.00002868 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61633 0.00650 0.00000 0.00682 0.00685 2.62318 R2 2.66975 -0.00468 0.00000 -0.00968 -0.00964 2.66011 R3 2.05193 0.00003 0.00000 0.00029 0.00029 2.05221 R4 2.85620 0.00082 0.00000 -0.00162 -0.00162 2.85457 R5 2.05950 0.00025 0.00000 -0.00070 -0.00070 2.05880 R6 3.99647 -0.00080 0.00000 0.04289 0.04291 4.03937 R7 4.42493 0.00048 0.00000 0.02898 0.02897 4.45390 R8 2.61414 0.00649 0.00000 0.00737 0.00739 2.62153 R9 2.85362 0.00099 0.00000 -0.00043 -0.00048 2.85315 R10 2.05887 0.00027 0.00000 -0.00067 -0.00067 2.05820 R11 4.03156 -0.00075 0.00000 0.03363 0.03361 4.06517 R12 4.41939 0.00038 0.00000 0.04237 0.04237 4.46176 R13 2.05230 0.00003 0.00000 0.00023 0.00023 2.05252 R14 2.08897 -0.00007 0.00000 0.00039 0.00039 2.08936 R15 2.09975 0.00004 0.00000 0.00026 0.00026 2.10000 R16 2.91555 0.00066 0.00000 -0.00039 -0.00038 2.91517 R17 2.08935 0.00012 0.00000 0.00004 0.00002 2.08937 R18 2.09968 0.00008 0.00000 0.00034 0.00034 2.10002 R19 4.35862 0.00052 0.00000 0.03133 0.03138 4.39000 R20 2.02574 0.00080 0.00000 0.00172 0.00171 2.02745 R21 2.63480 0.00553 0.00000 0.00829 0.00824 2.64304 R22 2.66721 0.00044 0.00000 -0.00106 -0.00105 2.66616 R23 2.02674 0.00090 0.00000 0.00179 0.00178 2.02852 R24 2.67098 0.00053 0.00000 -0.00243 -0.00243 2.66855 R25 2.74546 0.00098 0.00000 0.00102 0.00101 2.74647 R26 2.74396 0.00096 0.00000 0.00152 0.00151 2.74547 R27 2.07344 -0.00001 0.00000 -0.00011 -0.00011 2.07332 R28 2.07478 0.00001 0.00000 -0.00009 -0.00009 2.07468 A1 2.05645 0.00025 0.00000 0.00419 0.00413 2.06058 A2 2.11287 0.00005 0.00000 -0.00301 -0.00306 2.10981 A3 2.09471 -0.00021 0.00000 0.00223 0.00219 2.09690 A4 2.08942 -0.00031 0.00000 0.00478 0.00464 2.09406 A5 2.09548 0.00004 0.00000 0.00062 0.00062 2.09610 A6 1.71941 -0.00015 0.00000 -0.01676 -0.01672 1.70270 A7 2.18466 0.00009 0.00000 -0.01890 -0.01887 2.16579 A8 2.01423 0.00025 0.00000 0.00110 0.00109 2.01532 A9 1.66643 0.00028 0.00000 -0.00263 -0.00261 1.66382 A10 1.49864 0.00006 0.00000 -0.00447 -0.00447 1.49417 A11 1.70927 -0.00010 0.00000 0.00496 0.00494 1.71421 A12 1.38200 -0.00001 0.00000 0.00967 0.00966 1.39166 A13 2.09400 -0.00023 0.00000 0.00280 0.00273 2.09673 A14 2.09718 0.00007 0.00000 0.00011 0.00014 2.09732 A15 1.71153 -0.00014 0.00000 -0.01389 -0.01388 1.69765 A16 2.17699 0.00009 0.00000 -0.01775 -0.01771 2.15928 A17 2.01460 0.00014 0.00000 0.00107 0.00105 2.01565 A18 1.65724 0.00025 0.00000 0.00123 0.00125 1.65848 A19 1.48912 0.00002 0.00000 0.00123 0.00121 1.49033 A20 1.71075 -0.00006 0.00000 0.00366 0.00365 1.71440 A21 1.38397 0.00001 0.00000 0.00813 0.00811 1.39208 A22 2.05732 0.00017 0.00000 0.00413 0.00407 2.06139 A23 2.09409 -0.00018 0.00000 0.00226 0.00223 2.09633 A24 2.11307 0.00009 0.00000 -0.00325 -0.00329 2.10978 A25 1.94141 -0.00022 0.00000 -0.00251 -0.00249 1.93892 A26 1.87737 0.00011 0.00000 0.00109 0.00111 1.87848 A27 1.96533 0.00028 0.00000 0.00377 0.00372 1.96905 A28 1.83902 0.00005 0.00000 -0.00027 -0.00028 1.83874 A29 1.92863 0.00012 0.00000 -0.00152 -0.00149 1.92714 A30 1.90672 -0.00036 0.00000 -0.00075 -0.00075 1.90597 A31 1.96644 0.00009 0.00000 0.00285 0.00283 1.96927 A32 1.93879 -0.00020 0.00000 -0.00038 -0.00040 1.93839 A33 1.87750 0.00019 0.00000 0.00136 0.00137 1.87887 A34 1.92860 0.00020 0.00000 -0.00158 -0.00155 1.92705 A35 1.90688 -0.00032 0.00000 -0.00070 -0.00071 1.90617 A36 1.84033 0.00003 0.00000 -0.00178 -0.00177 1.83855 A37 1.69483 0.00018 0.00000 0.00520 0.00518 1.70001 A38 1.88267 -0.00032 0.00000 -0.00251 -0.00248 1.88018 A39 1.77822 0.00044 0.00000 0.00103 0.00100 1.77922 A40 2.30973 -0.00054 0.00000 -0.00724 -0.00728 2.30245 A41 1.94209 0.00081 0.00000 0.00620 0.00623 1.94833 A42 1.90845 -0.00045 0.00000 -0.00118 -0.00119 1.90725 A43 0.97151 0.00007 0.00000 -0.00912 -0.00906 0.96244 A44 1.78789 -0.00016 0.00000 -0.00410 -0.00411 1.78379 A45 1.88662 -0.00039 0.00000 -0.00159 -0.00162 1.88500 A46 1.78011 0.00057 0.00000 -0.00044 -0.00045 1.77966 A47 2.30496 -0.00063 0.00000 -0.00691 -0.00699 2.29797 A48 1.90591 -0.00052 0.00000 -0.00013 -0.00013 1.90578 A49 1.93450 0.00093 0.00000 0.01212 0.01217 1.94667 A50 1.87020 -0.00010 0.00000 -0.00071 -0.00072 1.86948 A51 1.87029 -0.00009 0.00000 -0.00084 -0.00085 1.86944 A52 1.85778 0.00114 0.00000 0.00110 0.00107 1.85885 A53 1.88706 -0.00036 0.00000 -0.00111 -0.00110 1.88596 A54 1.89626 -0.00015 0.00000 0.00075 0.00075 1.89701 A55 1.88725 -0.00034 0.00000 -0.00115 -0.00114 1.88611 A56 1.89770 -0.00018 0.00000 0.00015 0.00016 1.89785 A57 2.03045 0.00001 0.00000 0.00035 0.00035 2.03079 D1 -0.63998 0.00029 0.00000 0.02214 0.02218 -0.61779 D2 2.95006 0.00025 0.00000 0.00551 0.00554 2.95560 D3 1.12873 0.00046 0.00000 0.01005 0.01005 1.13879 D4 1.23619 0.00017 0.00000 0.00444 0.00451 1.24069 D5 2.71064 -0.00012 0.00000 0.00348 0.00350 2.71415 D6 0.01749 -0.00016 0.00000 -0.01315 -0.01314 0.00436 D7 -1.80383 0.00004 0.00000 -0.00861 -0.00863 -1.81246 D8 -1.69638 -0.00025 0.00000 -0.01423 -0.01417 -1.71055 D9 0.00341 0.00000 0.00000 -0.00133 -0.00132 0.00209 D10 -2.93388 -0.00043 0.00000 -0.01787 -0.01793 -2.95181 D11 2.93824 0.00045 0.00000 0.01648 0.01656 2.95480 D12 0.00095 0.00001 0.00000 -0.00006 -0.00005 0.00090 D13 2.78914 -0.00009 0.00000 -0.02440 -0.02442 2.76471 D14 -1.48845 -0.00009 0.00000 -0.02543 -0.02544 -1.51389 D15 0.61328 -0.00030 0.00000 -0.02332 -0.02334 0.58993 D16 -0.78086 -0.00010 0.00000 -0.00869 -0.00869 -0.78955 D17 1.22473 -0.00010 0.00000 -0.00972 -0.00971 1.21503 D18 -2.95672 -0.00030 0.00000 -0.00761 -0.00761 -2.96433 D19 0.99035 -0.00002 0.00000 -0.00423 -0.00424 0.98611 D20 2.99594 -0.00002 0.00000 -0.00525 -0.00526 2.99069 D21 -1.18551 -0.00022 0.00000 -0.00315 -0.00316 -1.18867 D22 0.54485 -0.00013 0.00000 -0.00031 -0.00032 0.54453 D23 2.55044 -0.00012 0.00000 -0.00134 -0.00134 2.54910 D24 -1.63101 -0.00033 0.00000 0.00077 0.00076 -1.63026 D25 -0.99494 0.00000 0.00000 -0.00382 -0.00379 -0.99873 D26 1.01275 -0.00047 0.00000 -0.00478 -0.00476 1.00799 D27 1.12022 -0.00028 0.00000 -0.00291 -0.00288 1.11734 D28 3.12790 -0.00075 0.00000 -0.00387 -0.00385 3.12405 D29 -3.12702 0.00002 0.00000 -0.00144 -0.00142 -3.12845 D30 -1.11934 -0.00045 0.00000 -0.00240 -0.00239 -1.12174 D31 0.62997 -0.00026 0.00000 -0.01786 -0.01789 0.61208 D32 -2.71826 0.00015 0.00000 -0.00044 -0.00045 -2.71872 D33 -2.94284 -0.00028 0.00000 -0.00708 -0.00711 -2.94995 D34 -0.00788 0.00013 0.00000 0.01034 0.01032 0.00244 D35 -1.12424 -0.00042 0.00000 -0.01150 -0.01152 -1.13576 D36 1.81071 -0.00001 0.00000 0.00591 0.00592 1.81663 D37 -1.23013 -0.00015 0.00000 -0.00782 -0.00785 -1.23798 D38 1.70483 0.00025 0.00000 0.00960 0.00958 1.71441 D39 -0.59542 0.00027 0.00000 0.01530 0.01531 -0.58010 D40 -2.77006 0.00009 0.00000 0.01553 0.01554 -2.75452 D41 1.50728 0.00006 0.00000 0.01708 0.01709 1.52436 D42 2.95786 0.00030 0.00000 0.00527 0.00527 2.96313 D43 0.78322 0.00012 0.00000 0.00549 0.00549 0.78871 D44 -1.22263 0.00009 0.00000 0.00705 0.00704 -1.21559 D45 1.18954 0.00021 0.00000 0.00034 0.00035 1.18989 D46 -0.98510 0.00004 0.00000 0.00057 0.00057 -0.98453 D47 -2.99095 0.00000 0.00000 0.00212 0.00212 -2.98883 D48 1.63487 0.00030 0.00000 -0.00429 -0.00427 1.63060 D49 -0.53977 0.00013 0.00000 -0.00407 -0.00405 -0.54382 D50 -2.54563 0.00009 0.00000 -0.00252 -0.00250 -2.54812 D51 0.99713 -0.00005 0.00000 0.00316 0.00310 1.00023 D52 -1.01100 0.00037 0.00000 0.00498 0.00492 -1.00608 D53 -1.11913 0.00015 0.00000 0.00262 0.00259 -1.11654 D54 -3.12726 0.00058 0.00000 0.00443 0.00441 -3.12285 D55 3.12935 -0.00003 0.00000 0.00066 0.00064 3.12999 D56 1.12122 0.00040 0.00000 0.00248 0.00246 1.12368 D57 2.43918 -0.00032 0.00000 -0.00018 -0.00016 2.43903 D58 0.28211 -0.00007 0.00000 0.00174 0.00174 0.28384 D59 -1.75984 -0.00021 0.00000 0.00248 0.00245 -1.75739 D60 -0.01054 -0.00001 0.00000 0.00477 0.00477 -0.00577 D61 2.16968 -0.00006 0.00000 0.00519 0.00516 2.17484 D62 -2.09629 -0.00010 0.00000 0.00173 0.00173 -2.09456 D63 -2.19340 -0.00003 0.00000 0.00642 0.00642 -2.18698 D64 -0.01318 -0.00008 0.00000 0.00683 0.00681 -0.00637 D65 2.00404 -0.00011 0.00000 0.00337 0.00338 2.00742 D66 2.07422 0.00006 0.00000 0.00803 0.00803 2.08226 D67 -2.02874 0.00001 0.00000 0.00845 0.00842 -2.02032 D68 -0.01152 -0.00002 0.00000 0.00499 0.00499 -0.00653 D69 0.55082 -0.00014 0.00000 0.00610 0.00609 0.55692 D70 -1.64503 -0.00026 0.00000 0.00386 0.00387 -1.64117 D71 2.57969 0.00000 0.00000 0.00651 0.00650 2.58619 D72 -0.39183 -0.00003 0.00000 -0.00272 -0.00272 -0.39454 D73 0.45561 -0.00063 0.00000 -0.00943 -0.00948 0.44613 D74 1.20236 -0.00001 0.00000 0.01082 0.01077 1.21313 D75 -2.52065 -0.00043 0.00000 0.00666 0.00659 -2.51406 D76 -0.00146 0.00005 0.00000 0.00048 0.00048 -0.00098 D77 1.82326 -0.00007 0.00000 -0.01302 -0.01299 1.81026 D78 -1.92478 -0.00017 0.00000 0.00184 0.00186 -1.92293 D79 -1.79597 0.00009 0.00000 -0.00237 -0.00237 -1.79834 D80 0.02875 -0.00002 0.00000 -0.01587 -0.01585 0.01290 D81 2.56389 -0.00013 0.00000 -0.00102 -0.00100 2.56289 D82 1.91893 0.00019 0.00000 -0.00011 -0.00013 1.91879 D83 -2.53954 0.00007 0.00000 -0.01362 -0.01361 -2.55315 D84 -0.00440 -0.00003 0.00000 0.00124 0.00124 -0.00316 D85 1.90301 -0.00034 0.00000 -0.01022 -0.01020 1.89281 D86 -2.78290 0.00044 0.00000 -0.00146 -0.00142 -2.78432 D87 -0.08608 -0.00002 0.00000 -0.00742 -0.00742 -0.09350 D88 -1.90036 0.00044 0.00000 0.00749 0.00752 -1.89285 D89 0.09312 0.00007 0.00000 0.00544 0.00543 0.09855 D90 2.76487 -0.00048 0.00000 0.01080 0.01086 2.77573 D91 0.14025 0.00019 0.00000 0.01070 0.01070 0.15096 D92 2.16441 0.00020 0.00000 0.00938 0.00938 2.17379 D93 -1.90061 -0.00013 0.00000 0.00957 0.00958 -1.89104 D94 -0.14286 -0.00021 0.00000 -0.00997 -0.00997 -0.15282 D95 -2.16689 -0.00020 0.00000 -0.00868 -0.00867 -2.17556 D96 1.89705 0.00012 0.00000 -0.00844 -0.00844 1.88861 Item Value Threshold Converged? Maximum Force 0.006504 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.031652 0.001800 NO RMS Displacement 0.007494 0.001200 NO Predicted change in Energy=-1.497026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589008 0.695323 1.456791 2 6 0 0.981492 1.356531 0.301082 3 6 0 0.997858 -1.357690 0.288845 4 6 0 0.596457 -0.712307 1.449375 5 1 0 0.121096 1.233896 2.275545 6 1 0 0.133358 -1.263944 2.262364 7 6 0 2.079296 0.780776 -0.562150 8 1 0 2.021023 1.173118 -1.594193 9 1 0 3.049125 1.147503 -0.162310 10 6 0 2.085404 -0.761821 -0.572399 11 1 0 2.023592 -1.140802 -1.609225 12 1 0 3.060641 -1.126295 -0.183793 13 1 0 0.849301 -2.431179 0.180183 14 1 0 0.825839 2.430671 0.206549 15 6 0 -0.619709 -0.694602 -0.964721 16 1 0 -0.282794 -1.405586 -1.694146 17 6 0 -0.620940 0.703993 -0.954108 18 1 0 -0.293168 1.423397 -1.680269 19 8 0 -1.747336 -1.166745 -0.260382 20 8 0 -1.753211 1.161878 -0.245285 21 6 0 -2.408096 -0.007451 0.315561 22 1 0 -3.451800 -0.007911 -0.022717 23 1 0 -2.247746 -0.014556 1.401640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388129 0.000000 3 C 2.397107 2.714298 0.000000 4 C 1.407669 2.397273 1.387254 0.000000 5 H 1.085984 2.157272 3.381126 2.167079 0.000000 6 H 2.166863 3.381249 2.156601 1.086147 2.497906 7 C 2.510853 1.510576 2.542978 2.911072 3.477410 8 H 3.404035 2.169409 3.316276 3.853248 4.311414 9 H 2.979619 2.129209 3.269133 3.474478 3.811031 10 C 2.912057 2.543424 1.509820 2.511371 3.994018 11 H 3.850953 3.312389 2.168372 3.402258 4.934584 12 H 3.481203 3.274506 2.128851 2.985101 4.501086 13 H 3.387107 3.791943 1.089153 2.151581 4.284110 14 H 2.151889 1.089469 3.793158 3.387557 2.491922 15 C 3.042467 2.893657 2.151194 2.703190 3.842814 16 H 3.886162 3.634369 2.361062 3.336981 4.784186 17 C 2.697495 2.137544 2.901030 3.043796 3.355901 18 H 3.339082 2.356901 3.643982 3.891958 3.981958 19 O 3.445937 3.758811 2.806100 2.936520 3.960434 20 O 2.932699 2.795533 3.768541 3.450418 3.142101 21 C 3.283127 3.653760 3.663930 3.287810 3.432097 22 H 4.360230 4.649798 4.660303 4.364816 4.426022 23 H 2.924746 3.676831 3.684599 2.928930 2.816692 6 7 8 9 10 6 H 0.000000 7 C 3.993174 0.000000 8 H 4.937163 1.105640 0.000000 9 H 4.493976 1.111274 1.762934 0.000000 10 C 3.478289 1.542643 2.189108 2.177717 0.000000 11 H 4.310145 2.189048 2.313970 2.895103 1.105647 12 H 3.817279 2.177868 2.890905 2.273929 1.111280 13 H 2.492085 3.518607 4.184769 4.214676 2.209318 14 H 4.284401 2.210025 2.500516 2.593372 3.519271 15 C 3.362341 3.102166 3.295160 4.183008 2.734240 16 H 3.980856 3.411900 3.459375 4.468386 2.698353 17 C 3.845444 2.729616 2.758579 3.780612 3.101388 18 H 4.790416 2.700322 2.329276 3.681201 3.414697 19 O 3.148127 4.304302 4.631904 5.326481 3.866679 20 O 3.966367 3.864422 4.008057 4.803074 4.306110 21 C 3.439158 4.639867 4.965682 5.598530 4.642099 22 H 4.433122 5.613024 5.815166 6.604278 5.615260 23 H 2.823380 4.817917 5.348642 5.643861 4.819899 11 12 13 14 15 11 H 0.000000 12 H 1.762821 0.000000 13 H 2.499202 2.593304 0.000000 14 H 4.181754 4.218852 4.861978 0.000000 15 C 2.757085 3.786976 2.546467 3.637144 0.000000 16 H 2.323088 3.679365 2.417973 4.422508 1.072879 17 C 3.290288 4.182987 3.643834 2.534110 1.398636 18 H 3.456521 4.470839 4.429929 2.413889 2.259327 19 O 4.004990 4.808757 2.921543 4.447545 1.410870 20 O 4.628921 5.330355 4.456922 2.909552 2.291055 21 C 4.962775 5.604306 4.062440 4.051501 2.304263 22 H 5.812087 6.609736 4.940938 4.929243 3.062622 23 H 5.345846 5.650534 4.113846 4.105399 2.951717 16 17 18 19 20 16 H 0.000000 17 C 2.261044 0.000000 18 H 2.829036 1.073446 0.000000 19 O 2.063396 2.291219 3.292342 0.000000 20 O 3.294418 1.412135 2.063806 2.328679 0.000000 21 C 3.242007 2.304807 3.240923 1.453368 1.452843 22 H 3.845746 3.063994 3.843576 2.074748 2.074402 23 H 3.921720 2.951670 3.922531 2.083331 2.083488 21 22 23 21 C 0.000000 22 H 1.097155 0.000000 23 H 1.097875 1.865096 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 0.597512 0.698722 1.453687 2 6 0 0.985752 1.356245 0.294449 3 6 0 0.998865 -1.358017 0.289702 4 6 0 0.603270 -0.708930 1.450162 5 1 0 0.133795 1.240127 2.272961 6 1 0 0.143055 -1.257753 2.266686 7 6 0 2.079118 0.776785 -0.571933 8 1 0 2.016826 1.166324 -1.604801 9 1 0 3.051105 1.143468 -0.177328 10 6 0 2.083362 -0.765840 -0.577909 11 1 0 2.016601 -1.147630 -1.613397 12 1 0 3.059847 -1.130394 -0.192525 13 1 0 0.848572 -2.431626 0.184678 14 1 0 0.830957 2.430304 0.197600 15 6 0 -0.623348 -0.696491 -0.958674 16 1 0 -0.290443 -1.409901 -1.687570 17 6 0 -0.622884 0.702128 -0.951953 18 1 0 -0.297421 1.419119 -1.681531 19 8 0 -1.748461 -1.165330 -0.248136 20 8 0 -1.751525 1.163331 -0.239501 21 6 0 -2.405346 -0.003653 0.327437 22 1 0 -3.450509 -0.003810 -0.006306 23 1 0 -2.240290 -0.007928 1.412826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535080 1.0808182 0.9936186 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 382.1095149860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\E2endoTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001332 0.000162 0.000514 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615449677463E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-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 0.000152097 0.001032488 -0.000035522 2 6 0.000690002 0.000099697 0.000517002 3 6 0.000458730 -0.000232037 0.000353170 4 6 0.000112035 -0.000955464 0.000089460 5 1 -0.000080960 0.000015245 -0.000006490 6 1 -0.000075066 -0.000011731 -0.000008509 7 6 -0.000172887 -0.000020586 0.000067168 8 1 0.000003395 -0.000004587 -0.000003697 9 1 -0.000019892 0.000010823 0.000007544 10 6 -0.000055812 0.000114072 0.000013222 11 1 0.000040519 -0.000008529 -0.000058845 12 1 0.000001603 0.000008219 0.000011654 13 1 -0.000079059 0.000031134 -0.000048902 14 1 -0.000094777 -0.000092085 -0.000087234 15 6 -0.000526073 0.000269414 -0.000395209 16 1 0.000048084 -0.000047510 0.000028705 17 6 -0.000652677 -0.000229148 -0.000596201 18 1 0.000039569 0.000049048 0.000091488 19 8 0.000082473 0.000031742 0.000059056 20 8 0.000157086 -0.000043744 -0.000019005 21 6 -0.000029679 -0.000018191 0.000026837 22 1 -0.000007752 -0.000000215 0.000009199 23 1 0.000009040 0.000001946 -0.000014892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032488 RMS 0.000260116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000869509 RMS 0.000093775 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05421 0.00090 0.00297 0.00496 0.00524 Eigenvalues --- 0.00808 0.00896 0.00999 0.01176 0.01336 Eigenvalues --- 0.01469 0.01633 0.01796 0.01870 0.02159 Eigenvalues --- 0.02412 0.02535 0.02592 0.02730 0.02848 Eigenvalues --- 0.03482 0.04234 0.04903 0.04989 0.05178 Eigenvalues --- 0.05229 0.05675 0.05753 0.06526 0.06765 Eigenvalues --- 0.07117 0.07527 0.08541 0.08931 0.09888 Eigenvalues --- 0.10215 0.10395 0.10711 0.12550 0.19320 Eigenvalues --- 0.21229 0.22091 0.22807 0.23548 0.23936 Eigenvalues --- 0.24827 0.25119 0.25159 0.26314 0.26593 Eigenvalues --- 0.26864 0.27605 0.28126 0.29657 0.30618 Eigenvalues --- 0.32100 0.32477 0.35425 0.36144 0.42151 Eigenvalues --- 0.53537 0.53933 0.60930 Eigenvectors required to have negative eigenvalues: R6 R11 D83 D77 R12 1 -0.52120 -0.47728 0.21447 0.19751 -0.18838 D81 D90 D79 R7 D86 1 -0.18063 -0.18031 -0.15909 -0.15865 0.14612 RFO step: Lambda0=1.231689906D-05 Lambda=-7.03465327D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00165410 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62318 -0.00013 0.00000 0.00105 0.00105 2.62423 R2 2.66011 0.00087 0.00000 0.00052 0.00052 2.66063 R3 2.05221 0.00004 0.00000 -0.00007 -0.00007 2.05215 R4 2.85457 -0.00013 0.00000 -0.00044 -0.00044 2.85414 R5 2.05880 -0.00007 0.00000 -0.00021 -0.00021 2.05859 R6 4.03937 0.00051 0.00000 -0.00352 -0.00352 4.03586 R7 4.45390 0.00017 0.00000 0.00174 0.00174 4.45563 R8 2.62153 0.00000 0.00000 0.00147 0.00147 2.62300 R9 2.85315 0.00002 0.00000 0.00018 0.00018 2.85333 R10 2.05820 -0.00002 0.00000 -0.00007 -0.00007 2.05813 R11 4.06517 0.00041 0.00000 -0.00904 -0.00904 4.05613 R12 4.46176 0.00017 0.00000 -0.00148 -0.00148 4.46028 R13 2.05252 0.00003 0.00000 -0.00014 -0.00014 2.05238 R14 2.08936 0.00000 0.00000 0.00002 0.00002 2.08937 R15 2.10000 -0.00001 0.00000 0.00001 0.00001 2.10001 R16 2.91517 0.00003 0.00000 -0.00011 -0.00011 2.91506 R17 2.08937 0.00005 0.00000 0.00010 0.00010 2.08947 R18 2.10002 0.00000 0.00000 0.00002 0.00002 2.10004 R19 4.39000 0.00001 0.00000 0.00785 0.00785 4.39785 R20 2.02745 -0.00003 0.00000 0.00029 0.00029 2.02774 R21 2.64304 -0.00009 0.00000 0.00133 0.00133 2.64437 R22 2.66616 -0.00004 0.00000 0.00020 0.00020 2.66636 R23 2.02852 -0.00009 0.00000 0.00000 0.00000 2.02852 R24 2.66855 -0.00012 0.00000 -0.00031 -0.00031 2.66824 R25 2.74647 -0.00001 0.00000 -0.00018 -0.00019 2.74628 R26 2.74547 0.00002 0.00000 0.00001 0.00001 2.74548 R27 2.07332 0.00000 0.00000 0.00001 0.00001 2.07333 R28 2.07468 -0.00001 0.00000 -0.00004 -0.00004 2.07465 A1 2.06058 -0.00007 0.00000 -0.00083 -0.00083 2.05975 A2 2.10981 0.00002 0.00000 0.00017 0.00017 2.10998 A3 2.09690 0.00004 0.00000 0.00030 0.00030 2.09720 A4 2.09406 0.00002 0.00000 -0.00071 -0.00072 2.09334 A5 2.09610 -0.00004 0.00000 -0.00008 -0.00007 2.09602 A6 1.70270 0.00006 0.00000 0.00252 0.00252 1.70522 A7 2.16579 0.00000 0.00000 0.00237 0.00238 2.16817 A8 2.01532 0.00003 0.00000 0.00055 0.00055 2.01587 A9 1.66382 -0.00008 0.00000 0.00056 0.00056 1.66438 A10 1.49417 -0.00001 0.00000 0.00056 0.00056 1.49473 A11 1.71421 -0.00003 0.00000 -0.00259 -0.00259 1.71162 A12 1.39166 -0.00003 0.00000 -0.00227 -0.00227 1.38939 A13 2.09673 -0.00002 0.00000 -0.00149 -0.00150 2.09523 A14 2.09732 -0.00002 0.00000 -0.00033 -0.00033 2.09699 A15 1.69765 0.00006 0.00000 0.00311 0.00311 1.70077 A16 2.15928 0.00003 0.00000 0.00338 0.00338 2.16266 A17 2.01565 0.00005 0.00000 0.00061 0.00061 2.01626 A18 1.65848 -0.00007 0.00000 0.00192 0.00192 1.66041 A19 1.49033 -0.00003 0.00000 0.00198 0.00198 1.49231 A20 1.71440 -0.00002 0.00000 -0.00213 -0.00213 1.71227 A21 1.39208 -0.00001 0.00000 -0.00228 -0.00228 1.38980 A22 2.06139 -0.00011 0.00000 -0.00097 -0.00098 2.06041 A23 2.09633 0.00006 0.00000 0.00041 0.00041 2.09673 A24 2.10978 0.00004 0.00000 0.00016 0.00016 2.10994 A25 1.93892 -0.00001 0.00000 0.00022 0.00022 1.93914 A26 1.87848 -0.00006 0.00000 0.00013 0.00013 1.87861 A27 1.96905 0.00011 0.00000 -0.00043 -0.00044 1.96862 A28 1.83874 0.00002 0.00000 -0.00008 -0.00008 1.83866 A29 1.92714 -0.00007 0.00000 0.00012 0.00012 1.92726 A30 1.90597 0.00001 0.00000 0.00007 0.00007 1.90604 A31 1.96927 0.00005 0.00000 -0.00042 -0.00042 1.96885 A32 1.93839 -0.00002 0.00000 0.00043 0.00043 1.93882 A33 1.87887 -0.00002 0.00000 -0.00001 -0.00001 1.87886 A34 1.92705 -0.00003 0.00000 0.00013 0.00013 1.92718 A35 1.90617 0.00001 0.00000 -0.00010 -0.00010 1.90606 A36 1.83855 0.00000 0.00000 -0.00001 -0.00001 1.83854 A37 1.70001 0.00003 0.00000 -0.00192 -0.00192 1.69809 A38 1.88018 0.00004 0.00000 0.00085 0.00085 1.88103 A39 1.77922 -0.00003 0.00000 -0.00068 -0.00068 1.77854 A40 2.30245 0.00003 0.00000 -0.00134 -0.00134 2.30111 A41 1.94833 0.00000 0.00000 -0.00035 -0.00035 1.94798 A42 1.90725 0.00002 0.00000 -0.00047 -0.00047 1.90678 A43 0.96244 -0.00001 0.00000 -0.00051 -0.00051 0.96193 A44 1.78379 0.00004 0.00000 -0.00318 -0.00318 1.78061 A45 1.88500 0.00001 0.00000 -0.00083 -0.00084 1.88417 A46 1.77966 -0.00002 0.00000 -0.00084 -0.00084 1.77882 A47 2.29797 0.00011 0.00000 -0.00025 -0.00025 2.29772 A48 1.90578 0.00002 0.00000 -0.00016 -0.00016 1.90562 A49 1.94667 -0.00006 0.00000 -0.00024 -0.00024 1.94642 A50 1.86948 -0.00001 0.00000 0.00034 0.00034 1.86982 A51 1.86944 0.00002 0.00000 0.00033 0.00033 1.86977 A52 1.85885 -0.00003 0.00000 -0.00010 -0.00010 1.85875 A53 1.88596 0.00002 0.00000 0.00010 0.00010 1.88606 A54 1.89701 -0.00001 0.00000 0.00006 0.00006 1.89707 A55 1.88611 0.00002 0.00000 0.00004 0.00004 1.88615 A56 1.89785 -0.00001 0.00000 -0.00009 -0.00009 1.89777 A57 2.03079 0.00000 0.00000 -0.00002 -0.00002 2.03078 D1 -0.61779 0.00001 0.00000 -0.00379 -0.00379 -0.62158 D2 2.95560 -0.00005 0.00000 -0.00328 -0.00328 2.95232 D3 1.13879 -0.00005 0.00000 -0.00176 -0.00176 1.13703 D4 1.24069 0.00002 0.00000 -0.00170 -0.00170 1.23900 D5 2.71415 0.00005 0.00000 -0.00168 -0.00168 2.71247 D6 0.00436 -0.00001 0.00000 -0.00116 -0.00116 0.00319 D7 -1.81246 -0.00001 0.00000 0.00035 0.00035 -1.81211 D8 -1.71055 0.00006 0.00000 0.00042 0.00042 -1.71013 D9 0.00209 0.00000 0.00000 -0.00044 -0.00044 0.00165 D10 -2.95181 0.00004 0.00000 0.00196 0.00196 -2.94985 D11 2.95480 -0.00004 0.00000 -0.00255 -0.00255 2.95224 D12 0.00090 -0.00001 0.00000 -0.00015 -0.00015 0.00074 D13 2.76471 0.00002 0.00000 0.00313 0.00313 2.76784 D14 -1.51389 0.00000 0.00000 0.00322 0.00323 -1.51067 D15 0.58993 0.00004 0.00000 0.00313 0.00313 0.59306 D16 -0.78955 0.00005 0.00000 0.00250 0.00250 -0.78705 D17 1.21503 0.00004 0.00000 0.00260 0.00260 1.21763 D18 -2.96433 0.00007 0.00000 0.00251 0.00251 -2.96182 D19 0.98611 -0.00001 0.00000 -0.00002 -0.00002 0.98609 D20 2.99069 -0.00003 0.00000 0.00008 0.00008 2.99076 D21 -1.18867 0.00001 0.00000 -0.00002 -0.00002 -1.18869 D22 0.54453 0.00001 0.00000 0.00014 0.00014 0.54466 D23 2.54910 -0.00001 0.00000 0.00024 0.00024 2.54934 D24 -1.63026 0.00003 0.00000 0.00014 0.00014 -1.63011 D25 -0.99873 -0.00007 0.00000 0.00074 0.00074 -0.99799 D26 1.00799 -0.00005 0.00000 -0.00015 -0.00015 1.00784 D27 1.11734 -0.00005 0.00000 0.00060 0.00060 1.11794 D28 3.12405 -0.00003 0.00000 -0.00028 -0.00028 3.12377 D29 -3.12845 -0.00004 0.00000 0.00082 0.00082 -3.12763 D30 -1.12174 -0.00002 0.00000 -0.00006 -0.00006 -1.12180 D31 0.61208 -0.00002 0.00000 0.00503 0.00502 0.61710 D32 -2.71872 -0.00006 0.00000 0.00263 0.00263 -2.71609 D33 -2.94995 0.00002 0.00000 0.00187 0.00187 -2.94809 D34 0.00244 -0.00002 0.00000 -0.00053 -0.00053 0.00191 D35 -1.13576 0.00003 0.00000 0.00120 0.00120 -1.13455 D36 1.81663 0.00000 0.00000 -0.00119 -0.00119 1.81544 D37 -1.23798 0.00001 0.00000 0.00077 0.00076 -1.23721 D38 1.71441 -0.00003 0.00000 -0.00163 -0.00163 1.71278 D39 -0.58010 -0.00004 0.00000 -0.00554 -0.00553 -0.58564 D40 -2.75452 -0.00003 0.00000 -0.00572 -0.00571 -2.76024 D41 1.52436 -0.00001 0.00000 -0.00593 -0.00593 1.51844 D42 2.96313 -0.00006 0.00000 -0.00233 -0.00233 2.96080 D43 0.78871 -0.00005 0.00000 -0.00251 -0.00251 0.78620 D44 -1.21559 -0.00003 0.00000 -0.00272 -0.00272 -1.21831 D45 1.18989 -0.00002 0.00000 -0.00102 -0.00102 1.18887 D46 -0.98453 -0.00001 0.00000 -0.00120 -0.00120 -0.98573 D47 -2.98883 0.00001 0.00000 -0.00141 -0.00141 -2.99024 D48 1.63060 -0.00003 0.00000 -0.00065 -0.00065 1.62994 D49 -0.54382 -0.00002 0.00000 -0.00083 -0.00083 -0.54465 D50 -2.54812 0.00000 0.00000 -0.00105 -0.00105 -2.54917 D51 1.00023 0.00005 0.00000 0.00010 0.00010 1.00033 D52 -1.00608 0.00003 0.00000 0.00062 0.00062 -1.00546 D53 -1.11654 0.00007 0.00000 0.00068 0.00068 -1.11587 D54 -3.12285 0.00005 0.00000 0.00119 0.00119 -3.12166 D55 3.12999 0.00004 0.00000 0.00003 0.00003 3.13002 D56 1.12368 0.00002 0.00000 0.00054 0.00054 1.12422 D57 2.43903 -0.00001 0.00000 0.00073 0.00074 2.43976 D58 0.28384 0.00002 0.00000 -0.00005 -0.00005 0.28379 D59 -1.75739 -0.00004 0.00000 -0.00061 -0.00061 -1.75800 D60 -0.00577 0.00002 0.00000 0.00147 0.00147 -0.00430 D61 2.17484 0.00001 0.00000 0.00181 0.00181 2.17665 D62 -2.09456 0.00000 0.00000 0.00181 0.00181 -2.09274 D63 -2.18698 0.00001 0.00000 0.00141 0.00141 -2.18556 D64 -0.00637 0.00000 0.00000 0.00176 0.00176 -0.00461 D65 2.00742 -0.00001 0.00000 0.00176 0.00176 2.00918 D66 2.08226 0.00002 0.00000 0.00140 0.00140 2.08366 D67 -2.02032 0.00001 0.00000 0.00175 0.00175 -2.01858 D68 -0.00653 0.00000 0.00000 0.00175 0.00175 -0.00478 D69 0.55692 0.00004 0.00000 -0.00052 -0.00052 0.55640 D70 -1.64117 0.00001 0.00000 -0.00038 -0.00038 -1.64155 D71 2.58619 0.00001 0.00000 -0.00032 -0.00032 2.58587 D72 -0.39454 -0.00002 0.00000 0.00010 0.00010 -0.39444 D73 0.44613 0.00012 0.00000 -0.00260 -0.00260 0.44353 D74 1.21313 -0.00008 0.00000 0.00501 0.00501 1.21813 D75 -2.51406 0.00002 0.00000 0.00030 0.00030 -2.51376 D76 -0.00098 0.00000 0.00000 -0.00049 -0.00049 -0.00147 D77 1.81026 -0.00012 0.00000 0.00237 0.00237 1.81264 D78 -1.92293 0.00001 0.00000 0.00096 0.00097 -1.92196 D79 -1.79834 0.00008 0.00000 -0.00568 -0.00568 -1.80402 D80 0.01290 -0.00003 0.00000 -0.00282 -0.00282 0.01009 D81 2.56289 0.00010 0.00000 -0.00423 -0.00422 2.55867 D82 1.91879 0.00000 0.00000 -0.00109 -0.00109 1.91770 D83 -2.55315 -0.00012 0.00000 0.00178 0.00178 -2.55137 D84 -0.00316 0.00001 0.00000 0.00037 0.00037 -0.00279 D85 1.89281 0.00005 0.00000 -0.00008 -0.00008 1.89273 D86 -2.78432 -0.00007 0.00000 0.00341 0.00341 -2.78090 D87 -0.09350 0.00000 0.00000 -0.00053 -0.00053 -0.09403 D88 -1.89285 -0.00003 0.00000 0.00134 0.00134 -1.89151 D89 0.09855 -0.00002 0.00000 -0.00006 -0.00006 0.09849 D90 2.77573 0.00014 0.00000 -0.00118 -0.00117 2.77455 D91 0.15096 -0.00002 0.00000 0.00049 0.00049 0.15145 D92 2.17379 0.00000 0.00000 0.00053 0.00053 2.17433 D93 -1.89104 0.00001 0.00000 0.00061 0.00061 -1.89042 D94 -0.15282 0.00002 0.00000 -0.00027 -0.00027 -0.15309 D95 -2.17556 0.00000 0.00000 -0.00035 -0.00035 -2.17591 D96 1.88861 -0.00001 0.00000 -0.00030 -0.00030 1.88831 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.008828 0.001800 NO RMS Displacement 0.001655 0.001200 NO Predicted change in Energy= 2.642511D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589733 0.695301 1.457688 2 6 0 0.980111 1.355949 0.300282 3 6 0 0.995195 -1.356965 0.286839 4 6 0 0.596737 -0.712606 1.449879 5 1 0 0.122230 1.234057 2.276509 6 1 0 0.133873 -1.264664 2.262618 7 6 0 2.078922 0.780916 -0.561745 8 1 0 2.021790 1.173309 -1.593843 9 1 0 3.048242 1.147818 -0.160826 10 6 0 2.085157 -0.761620 -0.571880 11 1 0 2.026369 -1.140818 -1.608857 12 1 0 3.059334 -1.125902 -0.180411 13 1 0 0.844630 -2.430009 0.176930 14 1 0 0.822057 2.429505 0.204397 15 6 0 -0.618244 -0.695220 -0.964553 16 1 0 -0.284114 -1.405600 -1.696070 17 6 0 -0.620084 0.704085 -0.954946 18 1 0 -0.294065 1.422907 -1.682472 19 8 0 -1.745732 -1.166750 -0.259368 20 8 0 -1.752020 1.161719 -0.245749 21 6 0 -2.406248 -0.007355 0.316405 22 1 0 -3.450265 -0.008200 -0.020916 23 1 0 -2.244920 -0.013662 1.402326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388683 0.000000 3 C 2.397307 2.712989 0.000000 4 C 1.407946 2.397388 1.388031 0.000000 5 H 1.085948 2.157844 3.381456 2.167480 0.000000 6 H 2.167299 3.381493 2.157336 1.086073 2.498787 7 C 2.510602 1.510344 2.542655 2.911033 3.477019 8 H 3.404573 2.169369 3.315591 3.853790 4.311802 9 H 2.978024 2.129109 3.269456 3.473533 3.809145 10 C 2.911711 2.542812 1.509917 2.511037 3.993636 11 H 3.852137 3.312599 2.168802 3.403393 4.935772 12 H 3.478373 3.273197 2.128939 2.982121 4.498048 13 H 3.387163 3.790389 1.089116 2.152051 4.284329 14 H 2.152249 1.089357 3.791323 3.387456 2.492488 15 C 3.043026 2.891684 2.146410 2.702955 3.843812 16 H 3.888906 3.634534 2.360281 3.339632 4.786887 17 C 2.698988 2.135684 2.898117 3.044807 3.357708 18 H 3.342321 2.357820 3.642535 3.894299 3.985284 19 O 3.445274 3.755986 2.801286 2.935121 3.960281 20 O 2.933096 2.792922 3.764918 3.450349 3.143220 21 C 3.282096 3.650518 3.659527 3.286345 3.431663 22 H 4.359216 4.646751 4.655748 4.363215 4.425390 23 H 2.922491 3.673032 3.680641 2.926739 2.815032 6 7 8 9 10 6 H 0.000000 7 C 3.993074 0.000000 8 H 4.937634 1.105650 0.000000 9 H 4.492961 1.111277 1.762893 0.000000 10 C 3.477778 1.542582 2.189149 2.177717 0.000000 11 H 4.311056 2.189125 2.314180 2.894629 1.105698 12 H 3.813918 2.177746 2.891480 2.273831 1.111292 13 H 2.492649 3.518403 4.183926 4.215546 2.209784 14 H 4.284478 2.210097 2.500211 2.594612 3.518709 15 C 3.362228 3.100957 3.295025 4.181613 2.732577 16 H 3.983188 3.413427 3.460985 4.470069 2.700363 17 C 3.846705 2.728579 2.758235 3.779437 3.100542 18 H 4.792692 2.701711 2.330952 3.682675 3.415592 19 O 3.146890 4.302652 4.631514 5.324390 3.864907 20 O 3.966841 3.862768 4.007385 4.801033 4.304593 21 C 3.438137 4.637808 4.964930 5.595859 4.640117 22 H 4.431622 5.611337 5.814933 6.602011 5.613564 23 H 2.822015 4.815033 5.347031 5.640040 4.817313 11 12 13 14 15 11 H 0.000000 12 H 1.762866 0.000000 13 H 2.499511 2.594861 0.000000 14 H 4.181563 4.218341 4.859644 0.000000 15 C 2.758200 3.784831 2.540173 3.633843 0.000000 16 H 2.327240 3.681589 2.414872 4.420794 1.073034 17 C 3.291653 4.181731 3.639928 2.530004 1.399339 18 H 3.458687 4.471900 4.427071 2.412311 2.259858 19 O 4.006313 4.805888 2.914816 4.443160 1.410977 20 O 4.629899 5.327908 4.452163 2.904442 2.291364 21 C 4.963816 5.600943 4.056712 4.046330 2.304554 22 H 5.813596 6.606782 4.934615 4.924013 3.063133 23 H 5.346178 5.645994 4.109215 4.100055 2.951730 16 17 18 19 20 16 H 0.000000 17 C 2.261175 0.000000 18 H 2.828557 1.073446 0.000000 19 O 2.063369 2.291492 3.292246 0.000000 20 O 3.293828 1.411973 2.063498 2.328517 0.000000 21 C 3.241697 2.304964 3.240752 1.453270 1.452847 22 H 3.844916 3.064259 3.843232 2.074736 2.074439 23 H 3.922029 2.951607 3.922441 2.083273 2.083416 21 22 23 21 C 0.000000 22 H 1.097159 0.000000 23 H 1.097857 1.865074 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597870 0.698244 1.454831 2 6 0 0.984241 1.355478 0.294141 3 6 0 0.995703 -1.357478 0.287433 4 6 0 0.602990 -0.709686 1.450520 5 1 0 0.134525 1.239665 2.274257 6 1 0 0.142826 -1.259096 2.266579 7 6 0 2.078657 0.776837 -0.571056 8 1 0 2.017698 1.166723 -1.603884 9 1 0 3.050138 1.143455 -0.175137 10 6 0 2.082822 -0.765727 -0.577351 11 1 0 2.019173 -1.147439 -1.613118 12 1 0 3.058159 -1.130319 -0.189070 13 1 0 0.843266 -2.430593 0.180848 14 1 0 0.827196 2.429000 0.196232 15 6 0 -0.622118 -0.696727 -0.958817 16 1 0 -0.292003 -1.409376 -1.689951 17 6 0 -0.622078 0.702598 -0.952709 18 1 0 -0.298179 1.419166 -1.683398 19 8 0 -1.747247 -1.164998 -0.247717 20 8 0 -1.750417 1.163503 -0.239907 21 6 0 -2.403809 -0.003293 0.327921 22 1 0 -3.449236 -0.003598 -0.005003 23 1 0 -2.237921 -0.007099 1.413166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534405 1.0817270 0.9945731 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 382.1619759781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\E2endoTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000119 0.000058 0.000065 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615332870490E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-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 -0.000089276 -0.000258665 0.000116215 2 6 -0.000024504 0.000057056 -0.000229013 3 6 -0.000124864 -0.000060674 -0.000339017 4 6 -0.000116597 0.000293336 0.000194795 5 1 0.000023214 0.000004431 0.000011899 6 1 0.000025733 -0.000003398 0.000012637 7 6 0.000013742 0.000003124 0.000024809 8 1 -0.000007193 -0.000005791 0.000001553 9 1 0.000001664 0.000000519 -0.000007086 10 6 0.000057292 0.000013129 0.000009176 11 1 0.000008803 0.000000010 -0.000007451 12 1 0.000006490 0.000004347 -0.000006357 13 1 0.000028592 -0.000021545 0.000020379 14 1 0.000017503 0.000000384 0.000009577 15 6 0.000203055 -0.000308240 0.000189338 16 1 -0.000031914 0.000003058 -0.000068317 17 6 0.000106374 0.000298360 0.000104201 18 1 -0.000010574 0.000002707 -0.000024912 19 8 -0.000066055 0.000002054 0.000008318 20 8 -0.000019799 -0.000014263 -0.000024891 21 6 -0.000003191 -0.000010326 0.000004361 22 1 -0.000000256 -0.000000506 0.000001942 23 1 0.000001762 0.000000892 -0.000002156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339017 RMS 0.000102176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244795 RMS 0.000035384 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06473 0.00106 0.00324 0.00464 0.00507 Eigenvalues --- 0.00843 0.00896 0.01083 0.01182 0.01338 Eigenvalues --- 0.01467 0.01687 0.01800 0.01881 0.02159 Eigenvalues --- 0.02423 0.02542 0.02646 0.02733 0.02871 Eigenvalues --- 0.03497 0.04225 0.04903 0.05004 0.05184 Eigenvalues --- 0.05236 0.05677 0.05771 0.06526 0.06766 Eigenvalues --- 0.07119 0.07527 0.08541 0.08931 0.09885 Eigenvalues --- 0.10217 0.10395 0.10709 0.12550 0.19295 Eigenvalues --- 0.21219 0.22089 0.22804 0.23544 0.23936 Eigenvalues --- 0.24827 0.25118 0.25160 0.26316 0.26591 Eigenvalues --- 0.26863 0.27604 0.28126 0.29654 0.30617 Eigenvalues --- 0.32094 0.32476 0.35396 0.36099 0.42152 Eigenvalues --- 0.53521 0.53931 0.60736 Eigenvectors required to have negative eigenvalues: R6 R11 D83 D81 D77 1 -0.49519 -0.49454 0.20334 -0.19061 0.18828 R12 D79 D90 D86 R7 1 -0.18039 -0.17553 -0.17005 0.15543 -0.13939 RFO step: Lambda0=1.101437459D-06 Lambda=-1.05581175D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079135 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62423 0.00017 0.00000 -0.00018 -0.00018 2.62405 R2 2.66063 -0.00017 0.00000 0.00003 0.00003 2.66066 R3 2.05215 0.00000 0.00000 0.00005 0.00005 2.05219 R4 2.85414 0.00001 0.00000 -0.00024 -0.00024 2.85390 R5 2.05859 0.00000 0.00000 -0.00010 -0.00010 2.05849 R6 4.03586 -0.00009 0.00000 0.00524 0.00524 4.04110 R7 4.45563 -0.00002 0.00000 0.00082 0.00082 4.45646 R8 2.62300 0.00024 0.00000 0.00022 0.00022 2.62322 R9 2.85333 0.00004 0.00000 0.00008 0.00008 2.85341 R10 2.05813 0.00002 0.00000 0.00004 0.00004 2.05817 R11 4.05613 -0.00013 0.00000 -0.00103 -0.00103 4.05510 R12 4.46028 -0.00004 0.00000 0.00038 0.00038 4.46067 R13 2.05238 0.00000 0.00000 -0.00003 -0.00003 2.05235 R14 2.08937 0.00000 0.00000 0.00006 0.00006 2.08944 R15 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 R16 2.91506 0.00002 0.00000 -0.00006 -0.00006 2.91500 R17 2.08947 0.00001 0.00000 0.00005 0.00005 2.08952 R18 2.10004 0.00000 0.00000 0.00001 0.00001 2.10005 R19 4.39785 0.00001 0.00000 0.00195 0.00195 4.39980 R20 2.02774 0.00004 0.00000 0.00012 0.00012 2.02786 R21 2.64437 0.00021 0.00000 0.00008 0.00008 2.64444 R22 2.66636 0.00004 0.00000 0.00025 0.00025 2.66661 R23 2.02852 0.00002 0.00000 -0.00012 -0.00012 2.02840 R24 2.66824 0.00000 0.00000 -0.00036 -0.00036 2.66788 R25 2.74628 0.00002 0.00000 -0.00011 -0.00011 2.74617 R26 2.74548 0.00004 0.00000 0.00014 0.00014 2.74562 R27 2.07333 0.00000 0.00000 -0.00001 -0.00001 2.07332 R28 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.05975 0.00002 0.00000 0.00031 0.00031 2.06006 A2 2.10998 -0.00001 0.00000 -0.00007 -0.00007 2.10991 A3 2.09720 -0.00001 0.00000 -0.00008 -0.00008 2.09712 A4 2.09334 0.00000 0.00000 0.00065 0.00065 2.09399 A5 2.09602 0.00000 0.00000 0.00015 0.00015 2.09618 A6 1.70522 -0.00001 0.00000 -0.00161 -0.00161 1.70361 A7 2.16817 0.00000 0.00000 -0.00181 -0.00181 2.16636 A8 2.01587 0.00000 0.00000 -0.00003 -0.00003 2.01584 A9 1.66438 0.00001 0.00000 -0.00085 -0.00085 1.66353 A10 1.49473 0.00001 0.00000 -0.00058 -0.00058 1.49416 A11 1.71162 0.00000 0.00000 0.00065 0.00065 1.71227 A12 1.38939 0.00000 0.00000 0.00058 0.00058 1.38997 A13 2.09523 -0.00002 0.00000 -0.00010 -0.00010 2.09513 A14 2.09699 0.00000 0.00000 -0.00010 -0.00010 2.09689 A15 1.70077 -0.00001 0.00000 -0.00016 -0.00016 1.70060 A16 2.16266 0.00001 0.00000 -0.00012 -0.00012 2.16254 A17 2.01626 0.00000 0.00000 -0.00007 -0.00007 2.01619 A18 1.66041 0.00002 0.00000 0.00058 0.00058 1.66098 A19 1.49231 0.00001 0.00000 0.00036 0.00036 1.49267 A20 1.71227 0.00000 0.00000 0.00025 0.00025 1.71252 A21 1.38980 0.00000 0.00000 0.00039 0.00039 1.39019 A22 2.06041 0.00000 0.00000 0.00007 0.00007 2.06048 A23 2.09673 0.00000 0.00000 0.00008 0.00008 2.09681 A24 2.10994 0.00000 0.00000 -0.00004 -0.00004 2.10990 A25 1.93914 -0.00001 0.00000 -0.00017 -0.00017 1.93896 A26 1.87861 0.00000 0.00000 0.00011 0.00011 1.87872 A27 1.96862 0.00001 0.00000 0.00024 0.00024 1.96885 A28 1.83866 0.00000 0.00000 -0.00006 -0.00006 1.83859 A29 1.92726 0.00000 0.00000 -0.00018 -0.00018 1.92708 A30 1.90604 -0.00001 0.00000 0.00006 0.00006 1.90610 A31 1.96885 -0.00001 0.00000 0.00016 0.00016 1.96901 A32 1.93882 -0.00001 0.00000 0.00001 0.00001 1.93883 A33 1.87886 0.00002 0.00000 -0.00004 -0.00004 1.87882 A34 1.92718 0.00001 0.00000 -0.00011 -0.00011 1.92707 A35 1.90606 -0.00001 0.00000 0.00001 0.00001 1.90607 A36 1.83854 0.00000 0.00000 -0.00005 -0.00005 1.83850 A37 1.69809 0.00000 0.00000 -0.00031 -0.00031 1.69778 A38 1.88103 -0.00001 0.00000 0.00041 0.00041 1.88144 A39 1.77854 0.00002 0.00000 0.00023 0.00023 1.77877 A40 2.30111 -0.00003 0.00000 -0.00043 -0.00043 2.30068 A41 1.94798 0.00003 0.00000 -0.00010 -0.00010 1.94787 A42 1.90678 -0.00002 0.00000 -0.00020 -0.00020 1.90658 A43 0.96193 0.00001 0.00000 -0.00024 -0.00024 0.96169 A44 1.78061 -0.00002 0.00000 -0.00024 -0.00024 1.78037 A45 1.88417 -0.00001 0.00000 -0.00053 -0.00053 1.88364 A46 1.77882 0.00003 0.00000 0.00036 0.00036 1.77918 A47 2.29772 -0.00001 0.00000 0.00067 0.00067 2.29839 A48 1.90562 -0.00003 0.00000 0.00018 0.00018 1.90580 A49 1.94642 0.00002 0.00000 0.00052 0.00051 1.94694 A50 1.86982 -0.00001 0.00000 -0.00003 -0.00003 1.86979 A51 1.86977 0.00001 0.00000 -0.00002 -0.00002 1.86976 A52 1.85875 0.00004 0.00000 -0.00002 -0.00002 1.85873 A53 1.88606 -0.00001 0.00000 0.00003 0.00003 1.88609 A54 1.89707 0.00000 0.00000 0.00010 0.00010 1.89717 A55 1.88615 -0.00001 0.00000 -0.00001 -0.00001 1.88614 A56 1.89777 -0.00001 0.00000 -0.00011 -0.00011 1.89765 A57 2.03078 0.00000 0.00000 0.00001 0.00001 2.03079 D1 -0.62158 0.00000 0.00000 0.00199 0.00199 -0.61959 D2 2.95232 0.00001 0.00000 -0.00004 -0.00004 2.95229 D3 1.13703 0.00001 0.00000 0.00016 0.00016 1.13719 D4 1.23900 0.00001 0.00000 0.00027 0.00027 1.23927 D5 2.71247 -0.00001 0.00000 0.00108 0.00108 2.71355 D6 0.00319 -0.00001 0.00000 -0.00095 -0.00095 0.00224 D7 -1.81211 -0.00001 0.00000 -0.00075 -0.00075 -1.81286 D8 -1.71013 -0.00001 0.00000 -0.00064 -0.00064 -1.71077 D9 0.00165 0.00000 0.00000 -0.00043 -0.00043 0.00122 D10 -2.94985 -0.00002 0.00000 -0.00102 -0.00102 -2.95087 D11 2.95224 0.00002 0.00000 0.00047 0.00047 2.95271 D12 0.00074 0.00000 0.00000 -0.00012 -0.00012 0.00063 D13 2.76784 0.00000 0.00000 -0.00294 -0.00294 2.76490 D14 -1.51067 0.00000 0.00000 -0.00304 -0.00305 -1.51371 D15 0.59306 -0.00001 0.00000 -0.00275 -0.00275 0.59031 D16 -0.78705 -0.00001 0.00000 -0.00096 -0.00096 -0.78801 D17 1.21763 -0.00001 0.00000 -0.00107 -0.00107 1.21656 D18 -2.96182 -0.00001 0.00000 -0.00078 -0.00078 -2.96260 D19 0.98609 0.00000 0.00000 -0.00067 -0.00067 0.98542 D20 2.99076 0.00000 0.00000 -0.00078 -0.00078 2.98999 D21 -1.18869 0.00000 0.00000 -0.00048 -0.00048 -1.18917 D22 0.54466 0.00000 0.00000 -0.00060 -0.00060 0.54407 D23 2.54934 -0.00001 0.00000 -0.00071 -0.00071 2.54863 D24 -1.63011 -0.00001 0.00000 -0.00041 -0.00041 -1.63052 D25 -0.99799 0.00000 0.00000 -0.00076 -0.00076 -0.99875 D26 1.00784 -0.00003 0.00000 -0.00060 -0.00060 1.00724 D27 1.11794 -0.00001 0.00000 -0.00058 -0.00058 1.11736 D28 3.12377 -0.00003 0.00000 -0.00042 -0.00042 3.12335 D29 -3.12763 0.00000 0.00000 -0.00068 -0.00068 -3.12830 D30 -1.12180 -0.00002 0.00000 -0.00051 -0.00051 -1.12231 D31 0.61710 0.00000 0.00000 -0.00043 -0.00043 0.61668 D32 -2.71609 0.00002 0.00000 0.00018 0.00018 -2.71591 D33 -2.94809 -0.00002 0.00000 -0.00115 -0.00115 -2.94923 D34 0.00191 0.00000 0.00000 -0.00055 -0.00055 0.00136 D35 -1.13455 -0.00002 0.00000 -0.00098 -0.00098 -1.13553 D36 1.81544 0.00000 0.00000 -0.00038 -0.00038 1.81506 D37 -1.23721 -0.00001 0.00000 -0.00076 -0.00076 -1.23798 D38 1.71278 0.00001 0.00000 -0.00016 -0.00016 1.71262 D39 -0.58564 0.00000 0.00000 -0.00046 -0.00046 -0.58610 D40 -2.76024 0.00000 0.00000 -0.00045 -0.00045 -2.76068 D41 1.51844 -0.00001 0.00000 -0.00037 -0.00037 1.51806 D42 2.96080 0.00002 0.00000 0.00024 0.00024 2.96104 D43 0.78620 0.00001 0.00000 0.00025 0.00025 0.78645 D44 -1.21831 0.00001 0.00000 0.00032 0.00032 -1.21799 D45 1.18887 0.00000 0.00000 -0.00032 -0.00032 1.18855 D46 -0.98573 0.00000 0.00000 -0.00031 -0.00031 -0.98603 D47 -2.99024 0.00000 0.00000 -0.00024 -0.00024 -2.99048 D48 1.62994 0.00001 0.00000 -0.00040 -0.00040 1.62954 D49 -0.54465 0.00001 0.00000 -0.00039 -0.00039 -0.54504 D50 -2.54917 0.00001 0.00000 -0.00031 -0.00031 -2.54948 D51 1.00033 0.00000 0.00000 -0.00030 -0.00031 1.00002 D52 -1.00546 0.00001 0.00000 -0.00034 -0.00034 -1.00581 D53 -1.11587 0.00001 0.00000 -0.00029 -0.00029 -1.11616 D54 -3.12166 0.00002 0.00000 -0.00033 -0.00033 -3.12199 D55 3.13002 0.00000 0.00000 -0.00039 -0.00039 3.12963 D56 1.12422 0.00001 0.00000 -0.00043 -0.00043 1.12380 D57 2.43976 -0.00002 0.00000 0.00022 0.00022 2.43998 D58 0.28379 -0.00001 0.00000 0.00011 0.00011 0.28390 D59 -1.75800 -0.00001 0.00000 0.00034 0.00034 -1.75766 D60 -0.00430 0.00001 0.00000 0.00193 0.00193 -0.00238 D61 2.17665 0.00000 0.00000 0.00198 0.00198 2.17863 D62 -2.09274 0.00000 0.00000 0.00187 0.00187 -2.09087 D63 -2.18556 0.00000 0.00000 0.00211 0.00211 -2.18345 D64 -0.00461 0.00000 0.00000 0.00217 0.00217 -0.00245 D65 2.00918 0.00000 0.00000 0.00206 0.00206 2.01124 D66 2.08366 0.00001 0.00000 0.00226 0.00226 2.08591 D67 -2.01858 0.00000 0.00000 0.00231 0.00231 -2.01627 D68 -0.00478 0.00000 0.00000 0.00220 0.00220 -0.00259 D69 0.55640 -0.00002 0.00000 0.00017 0.00017 0.55657 D70 -1.64155 -0.00001 0.00000 0.00003 0.00003 -1.64152 D71 2.58587 0.00000 0.00000 0.00010 0.00010 2.58597 D72 -0.39444 0.00000 0.00000 -0.00015 -0.00015 -0.39460 D73 0.44353 -0.00004 0.00000 -0.00114 -0.00114 0.44240 D74 1.21813 0.00002 0.00000 0.00175 0.00175 1.21988 D75 -2.51376 -0.00003 0.00000 0.00016 0.00016 -2.51360 D76 -0.00147 0.00000 0.00000 0.00066 0.00066 -0.00081 D77 1.81264 0.00002 0.00000 -0.00248 -0.00248 1.81016 D78 -1.92196 -0.00001 0.00000 0.00042 0.00042 -1.92154 D79 -1.80402 -0.00002 0.00000 -0.00049 -0.00049 -1.80452 D80 0.01009 0.00000 0.00000 -0.00364 -0.00364 0.00645 D81 2.55867 -0.00004 0.00000 -0.00074 -0.00074 2.55793 D82 1.91770 0.00001 0.00000 0.00104 0.00104 1.91874 D83 -2.55137 0.00003 0.00000 -0.00210 -0.00210 -2.55348 D84 -0.00279 0.00000 0.00000 0.00080 0.00080 -0.00199 D85 1.89273 -0.00001 0.00000 -0.00042 -0.00042 1.89231 D86 -2.78090 0.00004 0.00000 0.00040 0.00040 -2.78051 D87 -0.09403 0.00000 0.00000 -0.00091 -0.00091 -0.09495 D88 -1.89151 0.00002 0.00000 -0.00001 0.00000 -1.89151 D89 0.09849 0.00000 0.00000 -0.00036 -0.00036 0.09813 D90 2.77455 -0.00003 0.00000 0.00200 0.00200 2.77656 D91 0.15145 0.00001 0.00000 0.00067 0.00067 0.15212 D92 2.17433 0.00001 0.00000 0.00067 0.00067 2.17499 D93 -1.89042 0.00000 0.00000 0.00077 0.00077 -1.88966 D94 -0.15309 -0.00001 0.00000 -0.00020 -0.00020 -0.15330 D95 -2.17591 -0.00001 0.00000 -0.00022 -0.00022 -2.17614 D96 1.88831 0.00000 0.00000 -0.00016 -0.00016 1.88815 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004612 0.001800 NO RMS Displacement 0.000792 0.001200 YES Predicted change in Energy= 2.282718D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589841 0.695742 1.457658 2 6 0 0.981802 1.356692 0.301073 3 6 0 0.994717 -1.356710 0.286602 4 6 0 0.595922 -0.712182 1.449573 5 1 0 0.122522 1.234582 2.276560 6 1 0 0.132681 -1.264157 2.262129 7 6 0 2.079260 0.780929 -0.561971 8 1 0 2.020684 1.172785 -1.594227 9 1 0 3.049236 1.147923 -0.162728 10 6 0 2.085291 -0.761581 -0.571558 11 1 0 2.027197 -1.141030 -1.608510 12 1 0 3.059179 -1.125872 -0.179364 13 1 0 0.844418 -2.429841 0.176983 14 1 0 0.824497 2.430325 0.205385 15 6 0 -0.618316 -0.695370 -0.964595 16 1 0 -0.284345 -1.405309 -1.696708 17 6 0 -0.621000 0.703975 -0.955107 18 1 0 -0.293707 1.423420 -1.681349 19 8 0 -1.746075 -1.167296 -0.259844 20 8 0 -1.752794 1.161164 -0.245778 21 6 0 -2.406633 -0.008219 0.316374 22 1 0 -3.450757 -0.009189 -0.020596 23 1 0 -2.244929 -0.014585 1.402238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388588 0.000000 3 C 2.397469 2.713472 0.000000 4 C 1.407960 2.397540 1.388148 0.000000 5 H 1.085973 2.157735 3.381635 2.167465 0.000000 6 H 2.167343 3.381656 2.157401 1.086055 2.498802 7 C 2.510881 1.510219 2.542796 2.911354 3.477338 8 H 3.404244 2.169160 3.314887 3.853280 4.311592 9 H 2.979722 2.129080 3.270495 3.475379 3.810944 10 C 2.911680 2.542883 1.509957 2.511102 3.993608 11 H 3.852416 3.313303 2.168867 3.403576 4.936100 12 H 3.477894 3.272528 2.128947 2.981981 4.497473 13 H 3.387359 3.791056 1.089135 2.152112 4.284548 14 H 2.152215 1.089307 3.791729 3.387566 2.492456 15 C 3.043377 2.893658 2.145865 2.702381 3.844300 16 H 3.889555 3.636332 2.360483 3.339818 4.787633 17 C 2.699562 2.138458 2.898069 3.044484 3.358279 18 H 3.341188 2.358257 3.641702 3.892931 3.984213 19 O 3.446335 3.758518 2.801146 2.934993 3.961567 20 O 2.933642 2.795585 3.764564 3.449654 3.143945 21 C 3.282826 3.653042 3.659030 3.285581 3.432712 22 H 4.359885 4.649375 4.655365 4.362477 4.426309 23 H 2.922936 3.674883 3.679843 2.925631 2.815969 6 7 8 9 10 6 H 0.000000 7 C 3.993381 0.000000 8 H 4.937076 1.105683 0.000000 9 H 4.494926 1.111275 1.762874 0.000000 10 C 3.477794 1.542552 2.189018 2.177736 0.000000 11 H 4.311171 2.189037 2.313869 2.893813 1.105724 12 H 3.813712 2.177732 2.892081 2.273877 1.111297 13 H 2.492633 3.518513 4.183265 4.216280 2.209790 14 H 4.284624 2.209926 2.500174 2.594133 3.518737 15 C 3.361438 3.101368 3.294049 4.182303 2.732829 16 H 3.983243 3.413781 3.459802 4.470442 2.701023 17 C 3.846061 2.729814 2.758033 3.780951 3.101447 18 H 4.791231 2.701255 2.329552 3.682035 3.415479 19 O 3.146339 4.303493 4.630878 5.325850 3.865377 20 O 3.965703 3.863832 4.007192 4.802767 4.305111 21 C 3.436780 4.638695 4.964504 5.597564 4.640406 22 H 4.430215 5.612350 5.814640 6.603713 5.614044 23 H 2.820261 4.815555 5.346410 5.641696 4.817124 11 12 13 14 15 11 H 0.000000 12 H 1.762860 0.000000 13 H 2.499597 2.594703 0.000000 14 H 4.182258 4.217626 4.860290 0.000000 15 C 2.758981 3.784955 2.539918 3.636005 0.000000 16 H 2.328272 3.682333 2.415469 4.422622 1.073098 17 C 3.293011 4.182563 3.640039 2.533079 1.399380 18 H 3.459523 4.471766 4.426776 2.413298 2.260172 19 O 4.007140 4.806106 2.914703 4.446027 1.411109 20 O 4.630925 5.328230 4.451916 2.908049 2.291388 21 C 4.964604 5.600894 4.056232 4.049571 2.304591 22 H 5.814681 6.606925 4.934281 4.927484 3.063446 23 H 5.346451 5.645351 4.108378 4.102612 2.951481 16 17 18 19 20 16 H 0.000000 17 C 2.261059 0.000000 18 H 2.828786 1.073382 0.000000 19 O 2.063464 2.291471 3.292698 0.000000 20 O 3.293680 1.411782 2.063632 2.328513 0.000000 21 C 3.241677 2.304859 3.241134 1.453212 1.452921 22 H 3.845084 3.064219 3.844143 2.074703 2.074491 23 H 3.921922 2.951364 3.922198 2.083294 2.083397 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097856 1.865075 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 0.598593 0.700054 1.453996 2 6 0 0.986864 1.356030 0.293342 3 6 0 0.994570 -1.357427 0.288735 4 6 0 0.601969 -0.707899 1.451032 5 1 0 0.135799 1.242770 2.272908 6 1 0 0.141156 -1.256020 2.267568 7 6 0 2.079532 0.775025 -0.572263 8 1 0 2.017291 1.163225 -1.605685 9 1 0 3.051899 1.141617 -0.178504 10 6 0 2.082596 -0.767518 -0.576237 11 1 0 2.019354 -1.150635 -1.611538 12 1 0 3.057457 -1.132238 -0.186870 13 1 0 0.841769 -2.430661 0.183682 14 1 0 0.831189 2.429606 0.194402 15 6 0 -0.622534 -0.697571 -0.957982 16 1 0 -0.293041 -1.410813 -1.688912 17 6 0 -0.622523 0.701802 -0.953598 18 1 0 -0.296972 1.417966 -1.683854 19 8 0 -1.748166 -1.164766 -0.246708 20 8 0 -1.750409 1.163739 -0.241125 21 6 0 -2.404058 -0.002334 0.328081 22 1 0 -3.449612 -0.002535 -0.004428 23 1 0 -2.237730 -0.005048 1.413261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533332 1.0813863 0.9942368 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 382.1383260183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\E2endoTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000576 -0.000015 0.000256 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615345886143E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-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 0.000035679 0.000040610 -0.000059209 2 6 0.000031536 -0.000017493 0.000114598 3 6 -0.000034068 0.000024935 0.000014426 4 6 0.000013460 -0.000018352 -0.000014425 5 1 -0.000004074 -0.000000835 -0.000003299 6 1 -0.000001375 0.000001166 -0.000002485 7 6 -0.000013489 0.000001237 -0.000004303 8 1 0.000002623 0.000002190 0.000000134 9 1 -0.000000966 -0.000001116 0.000003324 10 6 0.000005375 -0.000004355 -0.000010123 11 1 0.000004311 -0.000001089 0.000004246 12 1 -0.000000684 0.000001794 0.000001863 13 1 0.000003056 -0.000006125 0.000001817 14 1 -0.000011270 -0.000008127 -0.000007451 15 6 0.000015890 0.000056497 0.000013598 16 1 -0.000001169 0.000003646 -0.000003454 17 6 -0.000049795 -0.000061537 -0.000062064 18 1 -0.000012696 0.000001130 0.000014237 19 8 -0.000014925 -0.000005484 0.000011356 20 8 0.000030793 0.000001129 -0.000012376 21 6 0.000001721 -0.000010285 -0.000000934 22 1 0.000000279 -0.000000096 -0.000000291 23 1 -0.000000214 0.000000560 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114598 RMS 0.000024098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071424 RMS 0.000008489 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06134 0.00107 0.00234 0.00383 0.00505 Eigenvalues --- 0.00841 0.00892 0.01087 0.01176 0.01267 Eigenvalues --- 0.01462 0.01692 0.01798 0.01869 0.02158 Eigenvalues --- 0.02422 0.02538 0.02664 0.02731 0.02882 Eigenvalues --- 0.03498 0.04212 0.04889 0.04976 0.05171 Eigenvalues --- 0.05233 0.05677 0.05755 0.06525 0.06766 Eigenvalues --- 0.07120 0.07525 0.08541 0.08930 0.09885 Eigenvalues --- 0.10223 0.10394 0.10709 0.12549 0.19308 Eigenvalues --- 0.21221 0.22089 0.22806 0.23542 0.23936 Eigenvalues --- 0.24831 0.25118 0.25160 0.26317 0.26592 Eigenvalues --- 0.26863 0.27602 0.28126 0.29651 0.30617 Eigenvalues --- 0.32068 0.32478 0.35408 0.36173 0.42164 Eigenvalues --- 0.53514 0.53914 0.60826 Eigenvectors required to have negative eigenvalues: R6 R11 D83 D77 D81 1 -0.51321 -0.47846 0.20723 0.19553 -0.18166 R12 D90 D79 D86 R7 1 -0.18022 -0.17550 -0.16899 0.14916 -0.14394 RFO step: Lambda0=2.601484328D-08 Lambda=-6.06716322D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111670 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62405 -0.00007 0.00000 -0.00039 -0.00039 2.62366 R2 2.66066 0.00001 0.00000 -0.00010 -0.00010 2.66056 R3 2.05219 0.00000 0.00000 0.00008 0.00008 2.05227 R4 2.85390 -0.00001 0.00000 -0.00020 -0.00020 2.85371 R5 2.05849 -0.00001 0.00000 -0.00014 -0.00014 2.05836 R6 4.04110 0.00003 0.00000 0.00605 0.00605 4.04715 R7 4.45646 0.00002 0.00000 0.00208 0.00208 4.45854 R8 2.62322 -0.00003 0.00000 0.00036 0.00036 2.62358 R9 2.85341 0.00000 0.00000 0.00022 0.00022 2.85363 R10 2.05817 0.00001 0.00000 0.00014 0.00014 2.05831 R11 4.05510 0.00000 0.00000 -0.00654 -0.00654 4.04856 R12 4.46067 0.00000 0.00000 -0.00138 -0.00138 4.45929 R13 2.05235 0.00000 0.00000 -0.00007 -0.00007 2.05228 R14 2.08944 0.00000 0.00000 0.00002 0.00002 2.08946 R15 2.10001 0.00000 0.00000 0.00001 0.00001 2.10002 R16 2.91500 -0.00001 0.00000 0.00002 0.00002 2.91502 R17 2.08952 0.00000 0.00000 -0.00008 -0.00008 2.08944 R18 2.10005 0.00000 0.00000 0.00000 0.00000 2.10005 R19 4.39980 0.00000 0.00000 0.00307 0.00308 4.40287 R20 2.02786 0.00000 0.00000 0.00022 0.00022 2.02808 R21 2.64444 -0.00004 0.00000 -0.00002 -0.00002 2.64442 R22 2.66661 0.00002 0.00000 0.00059 0.00059 2.66720 R23 2.02840 -0.00002 0.00000 -0.00025 -0.00026 2.02814 R24 2.66788 -0.00002 0.00000 -0.00056 -0.00056 2.66732 R25 2.74617 -0.00001 0.00000 -0.00025 -0.00025 2.74593 R26 2.74562 0.00000 0.00000 0.00025 0.00025 2.74587 R27 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R28 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.06006 0.00001 0.00000 0.00020 0.00020 2.06025 A2 2.10991 0.00000 0.00000 -0.00004 -0.00004 2.10987 A3 2.09712 0.00000 0.00000 -0.00014 -0.00014 2.09698 A4 2.09399 0.00001 0.00000 0.00054 0.00053 2.09452 A5 2.09618 0.00000 0.00000 0.00032 0.00032 2.09650 A6 1.70361 0.00000 0.00000 -0.00117 -0.00117 1.70244 A7 2.16636 0.00000 0.00000 -0.00157 -0.00157 2.16479 A8 2.01584 0.00000 0.00000 0.00015 0.00014 2.01599 A9 1.66353 -0.00001 0.00000 -0.00126 -0.00126 1.66227 A10 1.49416 0.00000 0.00000 -0.00069 -0.00069 1.49347 A11 1.71227 0.00000 0.00000 0.00002 0.00002 1.71229 A12 1.38997 0.00000 0.00000 -0.00005 -0.00005 1.38993 A13 2.09513 0.00000 0.00000 -0.00067 -0.00068 2.09445 A14 2.09689 0.00000 0.00000 -0.00026 -0.00027 2.09663 A15 1.70060 0.00000 0.00000 0.00155 0.00155 1.70215 A16 2.16254 0.00000 0.00000 0.00186 0.00186 2.16440 A17 2.01619 0.00000 0.00000 -0.00010 -0.00010 2.01609 A18 1.66098 0.00000 0.00000 0.00133 0.00133 1.66232 A19 1.49267 0.00000 0.00000 0.00087 0.00087 1.49354 A20 1.71252 0.00000 0.00000 -0.00037 -0.00037 1.71215 A21 1.39019 0.00000 0.00000 -0.00029 -0.00029 1.38990 A22 2.06048 0.00000 0.00000 -0.00024 -0.00024 2.06024 A23 2.09681 0.00000 0.00000 0.00016 0.00016 2.09696 A24 2.10990 0.00000 0.00000 0.00001 0.00001 2.10991 A25 1.93896 0.00000 0.00000 -0.00005 -0.00005 1.93892 A26 1.87872 0.00000 0.00000 0.00008 0.00008 1.87879 A27 1.96885 0.00000 0.00000 0.00002 0.00001 1.96887 A28 1.83859 0.00000 0.00000 -0.00006 -0.00006 1.83854 A29 1.92708 0.00000 0.00000 0.00004 0.00004 1.92713 A30 1.90610 0.00000 0.00000 -0.00003 -0.00003 1.90607 A31 1.96901 -0.00001 0.00000 -0.00010 -0.00010 1.96890 A32 1.93883 0.00000 0.00000 0.00017 0.00017 1.93900 A33 1.87882 0.00000 0.00000 -0.00016 -0.00016 1.87866 A34 1.92707 0.00000 0.00000 0.00009 0.00009 1.92716 A35 1.90607 0.00000 0.00000 -0.00005 -0.00005 1.90602 A36 1.83850 0.00000 0.00000 0.00006 0.00006 1.83855 A37 1.69778 0.00000 0.00000 -0.00092 -0.00092 1.69685 A38 1.88144 0.00000 0.00000 0.00103 0.00103 1.88247 A39 1.77877 0.00000 0.00000 -0.00014 -0.00014 1.77863 A40 2.30068 0.00000 0.00000 -0.00106 -0.00107 2.29962 A41 1.94787 0.00000 0.00000 -0.00048 -0.00049 1.94739 A42 1.90658 0.00000 0.00000 -0.00035 -0.00035 1.90623 A43 0.96169 0.00000 0.00000 -0.00010 -0.00010 0.96159 A44 1.78037 0.00000 0.00000 -0.00138 -0.00139 1.77899 A45 1.88364 0.00000 0.00000 -0.00104 -0.00104 1.88260 A46 1.77918 -0.00001 0.00000 -0.00034 -0.00034 1.77884 A47 2.29839 0.00002 0.00000 0.00107 0.00107 2.29946 A48 1.90580 0.00000 0.00000 0.00036 0.00036 1.90617 A49 1.94694 -0.00002 0.00000 0.00035 0.00034 1.94728 A50 1.86979 -0.00001 0.00000 -0.00001 -0.00001 1.86979 A51 1.86976 0.00001 0.00000 0.00002 0.00002 1.86977 A52 1.85873 -0.00001 0.00000 0.00000 0.00000 1.85874 A53 1.88609 0.00000 0.00000 0.00001 0.00001 1.88610 A54 1.89717 0.00000 0.00000 0.00023 0.00023 1.89740 A55 1.88614 0.00000 0.00000 -0.00003 -0.00003 1.88611 A56 1.89765 0.00000 0.00000 -0.00021 -0.00021 1.89744 A57 2.03079 0.00000 0.00000 -0.00001 -0.00001 2.03079 D1 -0.61959 0.00000 0.00000 0.00118 0.00118 -0.61842 D2 2.95229 -0.00001 0.00000 -0.00151 -0.00151 2.95077 D3 1.13719 -0.00001 0.00000 -0.00089 -0.00089 1.13630 D4 1.23927 0.00000 0.00000 -0.00062 -0.00062 1.23865 D5 2.71355 0.00000 0.00000 0.00109 0.00109 2.71464 D6 0.00224 0.00000 0.00000 -0.00160 -0.00160 0.00064 D7 -1.81286 0.00000 0.00000 -0.00098 -0.00098 -1.81384 D8 -1.71077 0.00000 0.00000 -0.00071 -0.00071 -1.71148 D9 0.00122 0.00000 0.00000 -0.00097 -0.00097 0.00025 D10 -2.95087 0.00000 0.00000 -0.00054 -0.00054 -2.95141 D11 2.95271 0.00000 0.00000 -0.00087 -0.00087 2.95184 D12 0.00063 0.00000 0.00000 -0.00044 -0.00044 0.00019 D13 2.76490 0.00000 0.00000 -0.00226 -0.00226 2.76264 D14 -1.51371 0.00000 0.00000 -0.00231 -0.00231 -1.51603 D15 0.59031 0.00000 0.00000 -0.00230 -0.00230 0.58802 D16 -0.78801 0.00001 0.00000 0.00034 0.00034 -0.78767 D17 1.21656 0.00000 0.00000 0.00029 0.00029 1.21685 D18 -2.96260 0.00001 0.00000 0.00031 0.00031 -2.96229 D19 0.98542 0.00000 0.00000 -0.00024 -0.00024 0.98518 D20 2.98999 0.00000 0.00000 -0.00029 -0.00029 2.98969 D21 -1.18917 0.00000 0.00000 -0.00027 -0.00027 -1.18945 D22 0.54407 0.00000 0.00000 -0.00009 -0.00009 0.54398 D23 2.54863 0.00000 0.00000 -0.00014 -0.00014 2.54849 D24 -1.63052 0.00000 0.00000 -0.00013 -0.00012 -1.63065 D25 -0.99875 0.00000 0.00000 -0.00065 -0.00065 -0.99940 D26 1.00724 0.00000 0.00000 -0.00079 -0.00079 1.00645 D27 1.11736 0.00001 0.00000 -0.00059 -0.00059 1.11677 D28 3.12335 0.00001 0.00000 -0.00073 -0.00073 3.12262 D29 -3.12830 0.00000 0.00000 -0.00069 -0.00069 -3.12899 D30 -1.12231 0.00000 0.00000 -0.00084 -0.00084 -1.12315 D31 0.61668 0.00000 0.00000 0.00169 0.00169 0.61837 D32 -2.71591 0.00000 0.00000 0.00127 0.00127 -2.71464 D33 -2.94923 0.00000 0.00000 -0.00113 -0.00113 -2.95037 D34 0.00136 0.00000 0.00000 -0.00155 -0.00155 -0.00019 D35 -1.13553 0.00000 0.00000 -0.00067 -0.00067 -1.13620 D36 1.81506 0.00000 0.00000 -0.00109 -0.00109 1.81398 D37 -1.23798 0.00000 0.00000 -0.00047 -0.00047 -1.23845 D38 1.71262 0.00000 0.00000 -0.00089 -0.00089 1.71173 D39 -0.58610 0.00000 0.00000 -0.00277 -0.00277 -0.58886 D40 -2.76068 0.00000 0.00000 -0.00294 -0.00294 -2.76362 D41 1.51806 0.00000 0.00000 -0.00301 -0.00300 1.51506 D42 2.96104 0.00000 0.00000 -0.00004 -0.00004 2.96100 D43 0.78645 0.00000 0.00000 -0.00021 -0.00021 0.78624 D44 -1.21799 0.00000 0.00000 -0.00028 -0.00028 -1.21827 D45 1.18855 0.00000 0.00000 -0.00028 -0.00028 1.18827 D46 -0.98603 0.00000 0.00000 -0.00045 -0.00045 -0.98649 D47 -2.99048 0.00000 0.00000 -0.00052 -0.00052 -2.99100 D48 1.62954 0.00000 0.00000 -0.00017 -0.00017 1.62937 D49 -0.54504 0.00000 0.00000 -0.00035 -0.00035 -0.54539 D50 -2.54948 0.00000 0.00000 -0.00041 -0.00041 -2.54990 D51 1.00002 0.00000 0.00000 -0.00078 -0.00078 0.99925 D52 -1.00581 -0.00001 0.00000 -0.00071 -0.00071 -1.00652 D53 -1.11616 0.00000 0.00000 -0.00065 -0.00065 -1.11681 D54 -3.12199 -0.00001 0.00000 -0.00058 -0.00058 -3.12258 D55 3.12963 0.00000 0.00000 -0.00076 -0.00076 3.12887 D56 1.12380 0.00000 0.00000 -0.00069 -0.00069 1.12311 D57 2.43998 0.00000 0.00000 0.00042 0.00042 2.44040 D58 0.28390 0.00000 0.00000 -0.00005 -0.00005 0.28386 D59 -1.75766 0.00000 0.00000 0.00022 0.00022 -1.75744 D60 -0.00238 0.00000 0.00000 0.00296 0.00296 0.00058 D61 2.17863 0.00000 0.00000 0.00317 0.00317 2.18180 D62 -2.09087 0.00000 0.00000 0.00326 0.00326 -2.08761 D63 -2.18345 0.00000 0.00000 0.00297 0.00297 -2.18047 D64 -0.00245 0.00000 0.00000 0.00319 0.00319 0.00074 D65 2.01124 0.00000 0.00000 0.00328 0.00328 2.01451 D66 2.08591 0.00000 0.00000 0.00304 0.00304 2.08895 D67 -2.01627 0.00000 0.00000 0.00325 0.00325 -2.01302 D68 -0.00259 0.00000 0.00000 0.00334 0.00334 0.00076 D69 0.55657 0.00000 0.00000 -0.00030 -0.00030 0.55627 D70 -1.64152 0.00000 0.00000 -0.00036 -0.00036 -1.64187 D71 2.58597 0.00000 0.00000 -0.00037 -0.00037 2.58560 D72 -0.39460 0.00000 0.00000 0.00004 0.00004 -0.39456 D73 0.44240 0.00000 0.00000 -0.00248 -0.00248 0.43991 D74 1.21988 0.00000 0.00000 0.00435 0.00435 1.22423 D75 -2.51360 0.00001 0.00000 0.00026 0.00026 -2.51334 D76 -0.00081 0.00000 0.00000 0.00091 0.00091 0.00010 D77 1.81016 0.00000 0.00000 -0.00205 -0.00206 1.80810 D78 -1.92154 0.00000 0.00000 0.00164 0.00164 -1.91991 D79 -1.80452 0.00000 0.00000 -0.00296 -0.00296 -1.80748 D80 0.00645 0.00000 0.00000 -0.00593 -0.00593 0.00052 D81 2.55793 0.00000 0.00000 -0.00223 -0.00223 2.55570 D82 1.91874 0.00000 0.00000 0.00108 0.00108 1.91983 D83 -2.55348 0.00000 0.00000 -0.00188 -0.00188 -2.55536 D84 -0.00199 0.00000 0.00000 0.00181 0.00181 -0.00018 D85 1.89231 0.00000 0.00000 -0.00042 -0.00042 1.89189 D86 -2.78051 0.00000 0.00000 0.00201 0.00201 -2.77849 D87 -0.09495 0.00000 0.00000 -0.00138 -0.00138 -0.09633 D88 -1.89151 0.00000 0.00000 -0.00032 -0.00032 -1.89183 D89 0.09813 0.00000 0.00000 -0.00151 -0.00151 0.09662 D90 2.77656 0.00001 0.00000 0.00165 0.00165 2.77821 D91 0.15212 0.00000 0.00000 0.00043 0.00043 0.15255 D92 2.17499 0.00000 0.00000 0.00040 0.00040 2.17540 D93 -1.88966 0.00000 0.00000 0.00056 0.00056 -1.88910 D94 -0.15330 0.00000 0.00000 0.00064 0.00064 -0.15266 D95 -2.17614 0.00000 0.00000 0.00064 0.00064 -2.17550 D96 1.88815 0.00000 0.00000 0.00081 0.00081 1.88896 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004805 0.001800 NO RMS Displacement 0.001117 0.001200 YES Predicted change in Energy=-2.903356D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590648 0.696530 1.457927 2 6 0 0.983659 1.357625 0.302028 3 6 0 0.992552 -1.355670 0.285519 4 6 0 0.595119 -0.711344 1.449295 5 1 0 0.123694 1.235477 2.277022 6 1 0 0.131467 -1.263234 2.261626 7 6 0 2.079590 0.781048 -0.562231 8 1 0 2.019762 1.172583 -1.594550 9 1 0 3.050330 1.147718 -0.164533 10 6 0 2.084904 -0.761478 -0.571233 11 1 0 2.028502 -1.141370 -1.608071 12 1 0 3.057895 -1.126029 -0.177054 13 1 0 0.841876 -2.428834 0.176020 14 1 0 0.826419 2.431166 0.206023 15 6 0 -0.617437 -0.695749 -0.964416 16 1 0 -0.284701 -1.404848 -1.698074 17 6 0 -0.621766 0.703583 -0.955565 18 1 0 -0.293774 1.423844 -1.680482 19 8 0 -1.745542 -1.168309 -0.260021 20 8 0 -1.752950 1.160148 -0.245451 21 6 0 -2.406394 -0.009714 0.316502 22 1 0 -3.450542 -0.010929 -0.020397 23 1 0 -2.244619 -0.016020 1.402354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388383 0.000000 3 C 2.397413 2.713360 0.000000 4 C 1.407907 2.397461 1.388338 0.000000 5 H 1.086014 2.157559 3.381574 2.167369 0.000000 6 H 2.167361 3.381591 2.157547 1.086019 2.498771 7 C 2.511002 1.510116 2.542813 2.911550 3.477556 8 H 3.403911 2.169046 3.313893 3.852763 4.311393 9 H 2.980936 2.129053 3.271689 3.476868 3.812360 10 C 2.911371 2.542818 1.510074 2.510878 3.993336 11 H 3.853004 3.314386 2.169055 3.403968 4.936765 12 H 3.475945 3.271164 2.128932 2.980308 4.495413 13 H 3.387374 3.791208 1.089208 2.152182 4.284527 14 H 2.152165 1.089235 3.791312 3.387418 2.492496 15 C 3.043954 2.895468 2.142405 2.701211 3.845235 16 H 3.891319 3.638736 2.359753 3.340803 4.789519 17 C 2.700915 2.141659 2.896003 3.044040 3.359798 18 H 3.340779 2.359358 3.639436 3.891615 3.983918 19 O 3.447717 3.760955 2.798191 2.934157 3.963436 20 O 2.934091 2.797813 3.761522 3.447909 3.144891 21 C 3.283884 3.655446 3.655871 3.283990 3.434457 22 H 4.360867 4.651778 4.652203 4.360958 4.427960 23 H 2.923962 3.676874 3.677127 2.924003 2.817836 6 7 8 9 10 6 H 0.000000 7 C 3.993550 0.000000 8 H 4.936493 1.105695 0.000000 9 H 4.496520 1.111282 1.762849 0.000000 10 C 3.477466 1.542561 2.189066 2.177724 0.000000 11 H 4.311398 2.189082 2.314009 2.892725 1.105682 12 H 3.811819 2.177702 2.893205 2.273795 1.111299 13 H 2.492600 3.518564 4.182409 4.217223 2.209883 14 H 4.284514 2.209874 2.500033 2.594288 3.518649 15 C 3.360096 3.101071 3.292804 4.182188 2.731586 16 H 3.984027 3.414403 3.458962 4.470992 2.701615 17 C 3.845263 2.730941 2.757886 3.782496 3.101641 18 H 4.789722 2.701209 2.328727 3.682035 3.415285 19 O 3.144977 4.303831 4.630147 5.326677 3.864542 20 O 3.963489 3.864250 4.006692 4.803977 4.304405 21 C 3.434467 4.639130 4.963951 5.598828 4.639502 22 H 4.427944 5.612769 5.814025 6.604890 5.613191 23 H 2.817744 4.815984 5.345949 5.643218 4.816174 11 12 13 14 15 11 H 0.000000 12 H 1.762865 0.000000 13 H 2.499726 2.594745 0.000000 14 H 4.183175 4.216619 4.860118 0.000000 15 C 2.759323 3.783272 2.536488 3.637616 0.000000 16 H 2.329899 3.682959 2.414529 4.424384 1.073214 17 C 3.294471 4.182519 3.637962 2.535955 1.399367 18 H 3.461002 4.471670 4.424865 2.414215 2.260571 19 O 4.007664 4.804339 2.910977 4.448416 1.411419 20 O 4.631749 5.326867 4.448770 2.910749 2.291431 21 C 4.965172 5.598947 4.052547 4.052306 2.304726 22 H 5.815370 6.605130 4.930486 4.930263 3.063761 23 H 5.346835 5.642988 4.105121 4.105022 2.951500 16 17 18 19 20 16 H 0.000000 17 C 2.260622 0.000000 18 H 2.828761 1.073247 0.000000 19 O 2.063493 2.291426 3.293113 0.000000 20 O 3.293186 1.411485 2.063503 2.328515 0.000000 21 C 3.241372 2.304744 3.241326 1.453082 1.453051 22 H 3.844497 3.063828 3.844430 2.074602 2.074582 23 H 3.922088 2.951485 3.922102 2.083348 2.083356 21 22 23 21 C 0.000000 22 H 1.097154 0.000000 23 H 1.097856 1.865073 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600106 0.703406 1.452755 2 6 0 0.990175 1.356591 0.291376 3 6 0 0.990877 -1.356769 0.290616 4 6 0 0.600327 -0.704501 1.452296 5 1 0 0.138254 1.248506 2.270671 6 1 0 0.138483 -1.250264 2.269781 7 6 0 2.080691 0.771701 -0.574147 8 1 0 2.017647 1.157415 -1.608464 9 1 0 3.054206 1.137744 -0.182702 10 6 0 2.081350 -0.770860 -0.574196 11 1 0 2.019404 -1.156593 -1.608558 12 1 0 3.054913 -1.136051 -0.182026 13 1 0 0.836526 -2.430091 0.188003 14 1 0 0.835742 2.430026 0.189793 15 6 0 -0.622430 -0.699261 -0.956309 16 1 0 -0.294939 -1.413608 -1.687231 17 6 0 -0.622533 0.700106 -0.955581 18 1 0 -0.295472 1.415153 -1.686059 19 8 0 -1.748938 -1.164317 -0.244406 20 8 0 -1.749316 1.164197 -0.243352 21 6 0 -2.403863 -0.000406 0.328159 22 1 0 -3.449433 -0.000426 -0.004302 23 1 0 -2.237492 -0.000896 1.413336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533314 1.0814888 0.9943440 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 382.1444610661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\E2endoTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001093 0.000009 0.000482 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615375669747E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-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 0.000003229 0.000033143 -0.000006186 2 6 0.000001207 -0.000001780 -0.000000863 3 6 -0.000013577 0.000000850 -0.000013976 4 6 -0.000006590 -0.000025535 -0.000001165 5 1 0.000001535 0.000000649 0.000001521 6 1 0.000001854 -0.000000934 0.000001260 7 6 0.000000909 0.000000878 0.000003259 8 1 0.000002244 0.000000420 0.000000153 9 1 -0.000000492 -0.000000864 0.000002520 10 6 0.000007345 0.000000350 0.000000747 11 1 -0.000004877 0.000001219 -0.000001860 12 1 0.000001737 -0.000000477 -0.000003880 13 1 0.000003560 -0.000003174 0.000003582 14 1 -0.000000544 -0.000001723 0.000000171 15 6 0.000010346 0.000008355 0.000014218 16 1 0.000007131 -0.000001806 0.000000899 17 6 -0.000000316 -0.000003793 0.000007730 18 1 -0.000002263 -0.000000459 -0.000001916 19 8 -0.000011108 -0.000000408 0.000000101 20 8 0.000000107 -0.000002513 -0.000003113 21 6 -0.000001547 -0.000002418 -0.000003432 22 1 -0.000000361 0.000000046 0.000000533 23 1 0.000000471 -0.000000028 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033143 RMS 0.000006685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025068 RMS 0.000002658 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05633 0.00119 0.00226 0.00375 0.00500 Eigenvalues --- 0.00826 0.00890 0.01092 0.01167 0.01312 Eigenvalues --- 0.01459 0.01669 0.01797 0.01863 0.02156 Eigenvalues --- 0.02421 0.02536 0.02654 0.02728 0.02876 Eigenvalues --- 0.03490 0.04213 0.04880 0.04962 0.05162 Eigenvalues --- 0.05226 0.05663 0.05716 0.06525 0.06749 Eigenvalues --- 0.07118 0.07524 0.08541 0.08928 0.09884 Eigenvalues --- 0.10221 0.10394 0.10707 0.12548 0.19294 Eigenvalues --- 0.21211 0.22086 0.22802 0.23541 0.23935 Eigenvalues --- 0.24826 0.25118 0.25160 0.26317 0.26590 Eigenvalues --- 0.26863 0.27602 0.28126 0.29651 0.30616 Eigenvalues --- 0.32064 0.32477 0.35393 0.36123 0.42160 Eigenvalues --- 0.53515 0.53900 0.60682 Eigenvectors required to have negative eigenvalues: R6 R11 D83 D77 D81 1 0.51392 0.47844 -0.20809 -0.19687 0.18395 R12 D90 D79 D86 R7 1 0.17706 0.17546 0.17200 -0.15021 0.14275 RFO step: Lambda0=1.522418649D-11 Lambda=-2.33534202D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012620 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62366 -0.00001 0.00000 -0.00005 -0.00005 2.62361 R2 2.66056 0.00003 0.00000 0.00008 0.00008 2.66064 R3 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R4 2.85371 0.00000 0.00000 -0.00002 -0.00002 2.85368 R5 2.05836 0.00000 0.00000 -0.00001 -0.00001 2.05834 R6 4.04715 0.00000 0.00000 0.00050 0.00050 4.04765 R7 4.45854 0.00000 0.00000 0.00005 0.00005 4.45859 R8 2.62358 0.00000 0.00000 0.00001 0.00001 2.62358 R9 2.85363 0.00001 0.00000 0.00004 0.00004 2.85366 R10 2.05831 0.00000 0.00000 0.00002 0.00002 2.05832 R11 4.04856 0.00000 0.00000 -0.00048 -0.00048 4.04808 R12 4.45929 -0.00001 0.00000 -0.00038 -0.00038 4.45890 R13 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R14 2.08946 0.00000 0.00000 0.00000 0.00000 2.08946 R15 2.10002 0.00000 0.00000 0.00001 0.00001 2.10002 R16 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R17 2.08944 0.00000 0.00000 0.00001 0.00001 2.08944 R18 2.10005 0.00000 0.00000 -0.00001 -0.00001 2.10004 R19 4.40287 0.00000 0.00000 -0.00040 -0.00040 4.40247 R20 2.02808 0.00000 0.00000 0.00003 0.00003 2.02811 R21 2.64442 0.00000 0.00000 -0.00002 -0.00002 2.64440 R22 2.66720 0.00001 0.00000 0.00005 0.00005 2.66725 R23 2.02814 0.00000 0.00000 -0.00001 -0.00001 2.02813 R24 2.66732 0.00000 0.00000 -0.00004 -0.00004 2.66728 R25 2.74593 0.00000 0.00000 -0.00003 -0.00003 2.74590 R26 2.74587 0.00000 0.00000 0.00002 0.00002 2.74588 R27 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R28 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A2 2.10987 0.00000 0.00000 0.00004 0.00004 2.10990 A3 2.09698 0.00000 0.00000 -0.00002 -0.00002 2.09696 A4 2.09452 0.00000 0.00000 0.00001 0.00001 2.09453 A5 2.09650 0.00000 0.00000 0.00003 0.00003 2.09653 A6 1.70244 0.00000 0.00000 -0.00014 -0.00014 1.70230 A7 2.16479 0.00000 0.00000 -0.00015 -0.00015 2.16464 A8 2.01599 0.00000 0.00000 0.00002 0.00002 2.01601 A9 1.66227 0.00000 0.00000 0.00000 0.00000 1.66228 A10 1.49347 0.00000 0.00000 0.00000 0.00000 1.49347 A11 1.71229 0.00000 0.00000 0.00000 0.00000 1.71229 A12 1.38993 0.00000 0.00000 0.00002 0.00002 1.38995 A13 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A14 2.09663 0.00000 0.00000 -0.00004 -0.00004 2.09659 A15 1.70215 0.00000 0.00000 0.00006 0.00006 1.70221 A16 2.16440 0.00000 0.00000 0.00011 0.00011 2.16451 A17 2.01609 0.00000 0.00000 -0.00003 -0.00003 2.01606 A18 1.66232 0.00000 0.00000 0.00006 0.00006 1.66238 A19 1.49354 0.00000 0.00000 0.00003 0.00003 1.49357 A20 1.71215 0.00000 0.00000 0.00007 0.00007 1.71221 A21 1.38990 0.00000 0.00000 0.00003 0.00003 1.38993 A22 2.06024 0.00000 0.00000 -0.00001 -0.00001 2.06024 A23 2.09696 0.00000 0.00000 -0.00001 -0.00001 2.09696 A24 2.10991 0.00000 0.00000 0.00002 0.00002 2.10992 A25 1.93892 0.00000 0.00000 0.00000 0.00000 1.93892 A26 1.87879 0.00000 0.00000 -0.00002 -0.00002 1.87877 A27 1.96887 0.00000 0.00000 0.00002 0.00002 1.96889 A28 1.83854 0.00000 0.00000 0.00001 0.00001 1.83854 A29 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A30 1.90607 0.00000 0.00000 -0.00001 -0.00001 1.90606 A31 1.96890 0.00000 0.00000 -0.00001 -0.00001 1.96890 A32 1.93900 0.00000 0.00000 -0.00001 -0.00001 1.93899 A33 1.87866 0.00000 0.00000 0.00003 0.00003 1.87869 A34 1.92716 0.00000 0.00000 -0.00002 -0.00002 1.92715 A35 1.90602 0.00000 0.00000 0.00001 0.00001 1.90603 A36 1.83855 0.00000 0.00000 -0.00001 -0.00001 1.83855 A37 1.69685 0.00000 0.00000 0.00007 0.00007 1.69693 A38 1.88247 0.00000 0.00000 0.00007 0.00007 1.88255 A39 1.77863 0.00000 0.00000 0.00020 0.00020 1.77883 A40 2.29962 0.00000 0.00000 -0.00004 -0.00004 2.29958 A41 1.94739 0.00000 0.00000 -0.00008 -0.00008 1.94731 A42 1.90623 0.00000 0.00000 -0.00003 -0.00003 1.90620 A43 0.96159 0.00000 0.00000 0.00010 0.00010 0.96169 A44 1.77899 0.00000 0.00000 -0.00004 -0.00004 1.77895 A45 1.88260 0.00000 0.00000 -0.00006 -0.00006 1.88254 A46 1.77884 0.00000 0.00000 0.00009 0.00009 1.77894 A47 2.29946 0.00000 0.00000 0.00004 0.00004 2.29950 A48 1.90617 0.00000 0.00000 0.00003 0.00003 1.90619 A49 1.94728 0.00000 0.00000 0.00004 0.00004 1.94732 A50 1.86979 0.00000 0.00000 -0.00001 -0.00001 1.86978 A51 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A52 1.85874 0.00000 0.00000 -0.00001 -0.00001 1.85873 A53 1.88610 0.00000 0.00000 0.00001 0.00001 1.88611 A54 1.89740 0.00000 0.00000 0.00001 0.00001 1.89741 A55 1.88611 0.00000 0.00000 0.00001 0.00001 1.88612 A56 1.89744 0.00000 0.00000 -0.00002 -0.00002 1.89742 A57 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 D1 -0.61842 0.00000 0.00000 0.00006 0.00006 -0.61836 D2 2.95077 0.00000 0.00000 -0.00011 -0.00011 2.95067 D3 1.13630 0.00000 0.00000 -0.00002 -0.00002 1.13627 D4 1.23865 0.00000 0.00000 -0.00005 -0.00005 1.23859 D5 2.71464 0.00000 0.00000 0.00000 0.00000 2.71464 D6 0.00064 0.00000 0.00000 -0.00016 -0.00016 0.00048 D7 -1.81384 0.00000 0.00000 -0.00008 -0.00008 -1.81391 D8 -1.71148 0.00000 0.00000 -0.00011 -0.00011 -1.71159 D9 0.00025 0.00000 0.00000 -0.00012 -0.00012 0.00012 D10 -2.95141 0.00000 0.00000 -0.00015 -0.00015 -2.95156 D11 2.95184 0.00000 0.00000 -0.00006 -0.00006 2.95178 D12 0.00019 0.00000 0.00000 -0.00009 -0.00009 0.00010 D13 2.76264 0.00000 0.00000 0.00011 0.00011 2.76275 D14 -1.51603 0.00000 0.00000 0.00011 0.00011 -1.51592 D15 0.58802 0.00000 0.00000 0.00009 0.00009 0.58811 D16 -0.78767 0.00000 0.00000 0.00027 0.00027 -0.78740 D17 1.21685 0.00000 0.00000 0.00027 0.00027 1.21712 D18 -2.96229 0.00000 0.00000 0.00025 0.00025 -2.96204 D19 0.98518 0.00000 0.00000 0.00027 0.00027 0.98545 D20 2.98969 0.00000 0.00000 0.00027 0.00027 2.98996 D21 -1.18945 0.00000 0.00000 0.00026 0.00026 -1.18919 D22 0.54398 0.00000 0.00000 0.00029 0.00029 0.54426 D23 2.54849 0.00000 0.00000 0.00028 0.00028 2.54878 D24 -1.63065 0.00000 0.00000 0.00027 0.00027 -1.63038 D25 -0.99940 0.00000 0.00000 -0.00002 -0.00002 -0.99942 D26 1.00645 0.00000 0.00000 0.00003 0.00003 1.00648 D27 1.11677 0.00000 0.00000 -0.00004 -0.00004 1.11673 D28 3.12262 0.00000 0.00000 0.00001 0.00001 3.12263 D29 -3.12899 0.00000 0.00000 -0.00002 -0.00002 -3.12902 D30 -1.12315 0.00000 0.00000 0.00003 0.00003 -1.12312 D31 0.61837 0.00000 0.00000 0.00004 0.00004 0.61841 D32 -2.71464 0.00000 0.00000 0.00007 0.00007 -2.71457 D33 -2.95037 0.00000 0.00000 -0.00017 -0.00017 -2.95053 D34 -0.00019 0.00000 0.00000 -0.00014 -0.00014 -0.00033 D35 -1.13620 0.00000 0.00000 -0.00006 -0.00006 -1.13627 D36 1.81398 0.00000 0.00000 -0.00004 -0.00004 1.81394 D37 -1.23845 0.00000 0.00000 -0.00008 -0.00008 -1.23853 D38 1.71173 0.00000 0.00000 -0.00006 -0.00006 1.71168 D39 -0.58886 0.00000 0.00000 0.00010 0.00010 -0.58876 D40 -2.76362 0.00000 0.00000 0.00013 0.00013 -2.76349 D41 1.51506 0.00000 0.00000 0.00013 0.00013 1.51519 D42 2.96100 0.00000 0.00000 0.00030 0.00030 2.96130 D43 0.78624 0.00000 0.00000 0.00034 0.00034 0.78657 D44 -1.21827 0.00000 0.00000 0.00033 0.00033 -1.21794 D45 1.18827 0.00000 0.00000 0.00021 0.00021 1.18848 D46 -0.98649 0.00000 0.00000 0.00024 0.00024 -0.98625 D47 -2.99100 0.00000 0.00000 0.00023 0.00023 -2.99076 D48 1.62937 0.00000 0.00000 0.00025 0.00025 1.62962 D49 -0.54539 0.00000 0.00000 0.00028 0.00028 -0.54511 D50 -2.54990 0.00000 0.00000 0.00028 0.00028 -2.54962 D51 0.99925 0.00000 0.00000 0.00002 0.00002 0.99927 D52 -1.00652 0.00000 0.00000 -0.00007 -0.00007 -1.00659 D53 -1.11681 0.00000 0.00000 0.00000 0.00000 -1.11681 D54 -3.12258 0.00000 0.00000 -0.00009 -0.00009 -3.12266 D55 3.12887 0.00000 0.00000 0.00001 0.00001 3.12888 D56 1.12311 0.00000 0.00000 -0.00008 -0.00008 1.12303 D57 2.44040 0.00000 0.00000 -0.00007 -0.00007 2.44033 D58 0.28386 0.00000 0.00000 -0.00013 -0.00013 0.28373 D59 -1.75744 0.00000 0.00000 -0.00008 -0.00008 -1.75752 D60 0.00058 0.00000 0.00000 -0.00015 -0.00015 0.00044 D61 2.18180 0.00000 0.00000 -0.00017 -0.00017 2.18162 D62 -2.08761 0.00000 0.00000 -0.00019 -0.00019 -2.08780 D63 -2.18047 0.00000 0.00000 -0.00017 -0.00017 -2.18064 D64 0.00074 0.00000 0.00000 -0.00019 -0.00019 0.00055 D65 2.01451 0.00000 0.00000 -0.00021 -0.00021 2.01431 D66 2.08895 0.00000 0.00000 -0.00017 -0.00017 2.08878 D67 -2.01302 0.00000 0.00000 -0.00020 -0.00020 -2.01321 D68 0.00076 0.00000 0.00000 -0.00021 -0.00021 0.00055 D69 0.55627 0.00000 0.00000 -0.00028 -0.00028 0.55599 D70 -1.64187 0.00000 0.00000 -0.00025 -0.00025 -1.64213 D71 2.58560 0.00000 0.00000 -0.00025 -0.00025 2.58535 D72 -0.39456 0.00000 0.00000 0.00017 0.00017 -0.39439 D73 0.43991 0.00000 0.00000 0.00020 0.00020 0.44011 D74 1.22423 0.00000 0.00000 -0.00001 -0.00001 1.22422 D75 -2.51334 0.00000 0.00000 -0.00033 -0.00033 -2.51367 D76 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D77 1.80810 0.00000 0.00000 -0.00035 -0.00035 1.80775 D78 -1.91991 0.00000 0.00000 -0.00010 -0.00010 -1.92000 D79 -1.80748 0.00000 0.00000 -0.00008 -0.00008 -1.80756 D80 0.00052 0.00000 0.00000 -0.00042 -0.00042 0.00010 D81 2.55570 0.00000 0.00000 -0.00018 -0.00018 2.55553 D82 1.91983 0.00001 0.00000 0.00025 0.00025 1.92008 D83 -2.55536 0.00000 0.00000 -0.00009 -0.00009 -2.55545 D84 -0.00018 0.00000 0.00000 0.00016 0.00016 -0.00003 D85 1.89189 0.00000 0.00000 -0.00001 -0.00001 1.89189 D86 -2.77849 0.00000 0.00000 0.00007 0.00007 -2.77842 D87 -0.09633 0.00000 0.00000 -0.00018 -0.00018 -0.09650 D88 -1.89183 0.00000 0.00000 -0.00006 -0.00006 -1.89189 D89 0.09662 0.00000 0.00000 -0.00007 -0.00007 0.09654 D90 2.77821 0.00000 0.00000 0.00012 0.00012 2.77833 D91 0.15255 0.00000 0.00000 0.00013 0.00013 0.15268 D92 2.17540 0.00000 0.00000 0.00014 0.00014 2.17553 D93 -1.88910 0.00000 0.00000 0.00015 0.00015 -1.88894 D94 -0.15266 0.00000 0.00000 -0.00003 -0.00003 -0.15269 D95 -2.17550 0.00000 0.00000 -0.00005 -0.00005 -2.17554 D96 1.88896 0.00000 0.00000 -0.00004 -0.00004 1.88892 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000502 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-1.166911D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4079 -DE/DX = 0.0 ! ! R3 R(1,5) 1.086 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5101 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1417 -DE/DX = 0.0 ! ! R7 R(2,18) 2.3594 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3883 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5101 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0892 -DE/DX = 0.0 ! ! R11 R(3,15) 2.1424 -DE/DX = 0.0 ! ! R12 R(3,16) 2.3598 -DE/DX = 0.0 ! ! R13 R(4,6) 1.086 -DE/DX = 0.0 ! ! R14 R(7,8) 1.1057 -DE/DX = 0.0 ! ! R15 R(7,9) 1.1113 -DE/DX = 0.0 ! ! R16 R(7,10) 1.5426 -DE/DX = 0.0 ! ! R17 R(10,11) 1.1057 -DE/DX = 0.0 ! ! R18 R(10,12) 1.1113 -DE/DX = 0.0 ! ! R19 R(11,16) 2.3299 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0732 -DE/DX = 0.0 ! ! R21 R(15,17) 1.3994 -DE/DX = 0.0 ! ! R22 R(15,19) 1.4114 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0732 -DE/DX = 0.0 ! ! R24 R(17,20) 1.4115 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4531 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4531 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0972 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0439 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.8865 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1483 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.0072 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.1204 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.5428 -DE/DX = 0.0 ! ! A7 A(1,2,18) 124.0331 -DE/DX = 0.0 ! ! A8 A(7,2,14) 115.5075 -DE/DX = 0.0 ! ! A9 A(7,2,17) 95.2413 -DE/DX = 0.0 ! ! A10 A(7,2,18) 85.5693 -DE/DX = 0.0 ! ! A11 A(14,2,17) 98.1069 -DE/DX = 0.0 ! ! A12 A(14,2,18) 79.637 -DE/DX = 0.0 ! ! A13 A(4,3,10) 120.0033 -DE/DX = 0.0 ! ! A14 A(4,3,13) 120.1279 -DE/DX = 0.0 ! ! A15 A(4,3,15) 97.5261 -DE/DX = 0.0 ! ! A16 A(4,3,16) 124.0112 -DE/DX = 0.0 ! ! A17 A(10,3,13) 115.5133 -DE/DX = 0.0 ! ! A18 A(10,3,15) 95.2437 -DE/DX = 0.0 ! ! A19 A(10,3,16) 85.5736 -DE/DX = 0.0 ! ! A20 A(13,3,15) 98.0988 -DE/DX = 0.0 ! ! A21 A(13,3,16) 79.6352 -DE/DX = 0.0 ! ! A22 A(1,4,3) 118.0431 -DE/DX = 0.0 ! ! A23 A(1,4,6) 120.1472 -DE/DX = 0.0 ! ! A24 A(3,4,6) 120.8888 -DE/DX = 0.0 ! ! A25 A(2,7,8) 111.0918 -DE/DX = 0.0 ! ! A26 A(2,7,9) 107.6469 -DE/DX = 0.0 ! ! A27 A(2,7,10) 112.8078 -DE/DX = 0.0 ! ! A28 A(8,7,9) 105.3403 -DE/DX = 0.0 ! ! A29 A(8,7,10) 110.4162 -DE/DX = 0.0 ! ! A30 A(9,7,10) 109.2096 -DE/DX = 0.0 ! ! A31 A(3,10,7) 112.8098 -DE/DX = 0.0 ! ! A32 A(3,10,11) 111.0964 -DE/DX = 0.0 ! ! A33 A(3,10,12) 107.6394 -DE/DX = 0.0 ! ! A34 A(7,10,11) 110.4183 -DE/DX = 0.0 ! ! A35 A(7,10,12) 109.2068 -DE/DX = 0.0 ! ! A36 A(11,10,12) 105.3414 -DE/DX = 0.0 ! ! A37 A(10,11,16) 97.2226 -DE/DX = 0.0 ! ! A38 A(3,15,17) 107.8578 -DE/DX = 0.0 ! ! A39 A(3,15,19) 101.9079 -DE/DX = 0.0 ! ! A40 A(16,15,17) 131.7584 -DE/DX = 0.0 ! ! A41 A(16,15,19) 111.5771 -DE/DX = 0.0 ! ! A42 A(17,15,19) 109.2187 -DE/DX = 0.0 ! ! A43 A(3,16,11) 55.0952 -DE/DX = 0.0 ! ! A44 A(11,16,15) 101.9284 -DE/DX = 0.0 ! ! A45 A(2,17,15) 107.8652 -DE/DX = 0.0 ! ! A46 A(2,17,20) 101.9202 -DE/DX = 0.0 ! ! A47 A(15,17,18) 131.7491 -DE/DX = 0.0 ! ! A48 A(15,17,20) 109.2152 -DE/DX = 0.0 ! ! A49 A(18,17,20) 111.5709 -DE/DX = 0.0 ! ! A50 A(15,19,21) 107.1308 -DE/DX = 0.0 ! ! A51 A(17,20,21) 107.1302 -DE/DX = 0.0 ! ! A52 A(19,21,20) 106.4977 -DE/DX = 0.0 ! ! A53 A(19,21,22) 108.0657 -DE/DX = 0.0 ! ! A54 A(19,21,23) 108.7128 -DE/DX = 0.0 ! ! A55 A(20,21,22) 108.0662 -DE/DX = 0.0 ! ! A56 A(20,21,23) 108.7155 -DE/DX = 0.0 ! ! A57 A(22,21,23) 116.3554 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -35.4328 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.0669 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 65.1049 -DE/DX = 0.0 ! ! D4 D(4,1,2,18) 70.9693 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 155.5372 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) 0.0369 -DE/DX = 0.0 ! ! D7 D(5,1,2,17) -103.9251 -DE/DX = 0.0 ! ! D8 D(5,1,2,18) -98.0607 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0141 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) -169.1031 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) 169.1281 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) 0.011 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 158.2877 -DE/DX = 0.0 ! ! D14 D(1,2,7,9) -86.862 -DE/DX = 0.0 ! ! D15 D(1,2,7,10) 33.691 -DE/DX = 0.0 ! ! D16 D(14,2,7,8) -45.1301 -DE/DX = 0.0 ! ! D17 D(14,2,7,9) 69.7203 -DE/DX = 0.0 ! ! D18 D(14,2,7,10) -169.7268 -DE/DX = 0.0 ! ! D19 D(17,2,7,8) 56.4464 -DE/DX = 0.0 ! ! D20 D(17,2,7,9) 171.2968 -DE/DX = 0.0 ! ! D21 D(17,2,7,10) -68.1503 -DE/DX = 0.0 ! ! D22 D(18,2,7,8) 31.1675 -DE/DX = 0.0 ! ! D23 D(18,2,7,9) 146.0178 -DE/DX = 0.0 ! ! D24 D(18,2,7,10) -93.4292 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -57.2612 -DE/DX = 0.0 ! ! D26 D(1,2,17,20) 57.6653 -DE/DX = 0.0 ! ! D27 D(7,2,17,15) 63.9865 -DE/DX = 0.0 ! ! D28 D(7,2,17,20) 178.9129 -DE/DX = 0.0 ! ! D29 D(14,2,17,15) -179.2782 -DE/DX = 0.0 ! ! D30 D(14,2,17,20) -64.3517 -DE/DX = 0.0 ! ! D31 D(10,3,4,1) 35.4297 -DE/DX = 0.0 ! ! D32 D(10,3,4,6) -155.5375 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -169.0435 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) -0.0108 -DE/DX = 0.0 ! ! D35 D(15,3,4,1) -65.0996 -DE/DX = 0.0 ! ! D36 D(15,3,4,6) 103.9332 -DE/DX = 0.0 ! ! D37 D(16,3,4,1) -70.9577 -DE/DX = 0.0 ! ! D38 D(16,3,4,6) 98.0751 -DE/DX = 0.0 ! ! D39 D(4,3,10,7) -33.7394 -DE/DX = 0.0 ! ! D40 D(4,3,10,11) -158.3438 -DE/DX = 0.0 ! ! D41 D(4,3,10,12) 86.8064 -DE/DX = 0.0 ! ! D42 D(13,3,10,7) 169.6526 -DE/DX = 0.0 ! ! D43 D(13,3,10,11) 45.0481 -DE/DX = 0.0 ! ! D44 D(13,3,10,12) -69.8016 -DE/DX = 0.0 ! ! D45 D(15,3,10,7) 68.0828 -DE/DX = 0.0 ! ! D46 D(15,3,10,11) -56.5216 -DE/DX = 0.0 ! ! D47 D(15,3,10,12) -171.3714 -DE/DX = 0.0 ! ! D48 D(16,3,10,7) 93.356 -DE/DX = 0.0 ! ! D49 D(16,3,10,11) -31.2485 -DE/DX = 0.0 ! ! D50 D(16,3,10,12) -146.0982 -DE/DX = 0.0 ! ! D51 D(4,3,15,17) 57.2525 -DE/DX = 0.0 ! ! D52 D(4,3,15,19) -57.6693 -DE/DX = 0.0 ! ! D53 D(10,3,15,17) -63.9885 -DE/DX = 0.0 ! ! D54 D(10,3,15,19) -178.9104 -DE/DX = 0.0 ! ! D55 D(13,3,15,17) 179.2711 -DE/DX = 0.0 ! ! D56 D(13,3,15,19) 64.3492 -DE/DX = 0.0 ! ! D57 D(4,3,16,11) 139.8244 -DE/DX = 0.0 ! ! D58 D(10,3,16,11) 16.2639 -DE/DX = 0.0 ! ! D59 D(13,3,16,11) -100.6939 -DE/DX = 0.0 ! ! D60 D(2,7,10,3) 0.0334 -DE/DX = 0.0 ! ! D61 D(2,7,10,11) 125.0078 -DE/DX = 0.0 ! ! D62 D(2,7,10,12) -119.6115 -DE/DX = 0.0 ! ! D63 D(8,7,10,3) -124.9319 -DE/DX = 0.0 ! ! D64 D(8,7,10,11) 0.0425 -DE/DX = 0.0 ! ! D65 D(8,7,10,12) 115.4232 -DE/DX = 0.0 ! ! D66 D(9,7,10,3) 119.6882 -DE/DX = 0.0 ! ! D67 D(9,7,10,11) -115.3374 -DE/DX = 0.0 ! ! D68 D(9,7,10,12) 0.0433 -DE/DX = 0.0 ! ! D69 D(3,10,11,16) 31.8718 -DE/DX = 0.0 ! ! D70 D(7,10,11,16) -94.0724 -DE/DX = 0.0 ! ! D71 D(12,10,11,16) 148.144 -DE/DX = 0.0 ! ! D72 D(10,11,16,3) -22.6065 -DE/DX = 0.0 ! ! D73 D(10,11,16,15) 25.2051 -DE/DX = 0.0 ! ! D74 D(17,15,16,11) 70.1432 -DE/DX = 0.0 ! ! D75 D(19,15,16,11) -144.0039 -DE/DX = 0.0 ! ! D76 D(3,15,17,2) 0.0059 -DE/DX = 0.0 ! ! D77 D(3,15,17,18) 103.5965 -DE/DX = 0.0 ! ! D78 D(3,15,17,20) -110.0025 -DE/DX = 0.0 ! ! D79 D(16,15,17,2) -103.5608 -DE/DX = 0.0 ! ! D80 D(16,15,17,18) 0.0299 -DE/DX = 0.0 ! ! D81 D(16,15,17,20) 146.4309 -DE/DX = 0.0 ! ! D82 D(19,15,17,2) 109.9979 -DE/DX = 0.0 ! ! D83 D(19,15,17,18) -146.4114 -DE/DX = 0.0 ! ! D84 D(19,15,17,20) -0.0104 -DE/DX = 0.0 ! ! D85 D(3,15,19,21) 108.3975 -DE/DX = 0.0 ! ! D86 D(16,15,19,21) -159.196 -DE/DX = 0.0 ! ! D87 D(17,15,19,21) -5.5192 -DE/DX = 0.0 ! ! D88 D(2,17,20,21) -108.3938 -DE/DX = 0.0 ! ! D89 D(15,17,20,21) 5.5358 -DE/DX = 0.0 ! ! D90 D(18,17,20,21) 159.1796 -DE/DX = 0.0 ! ! D91 D(15,19,21,20) 8.7406 -DE/DX = 0.0 ! ! D92 D(15,19,21,22) 124.6411 -DE/DX = 0.0 ! ! D93 D(15,19,21,23) -108.2372 -DE/DX = 0.0 ! ! D94 D(17,20,21,19) -8.7467 -DE/DX = 0.0 ! ! D95 D(17,20,21,22) -124.6468 -DE/DX = 0.0 ! ! D96 D(17,20,21,23) 108.2293 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590648 0.696530 1.457927 2 6 0 0.983659 1.357625 0.302028 3 6 0 0.992552 -1.355670 0.285519 4 6 0 0.595119 -0.711344 1.449295 5 1 0 0.123694 1.235477 2.277022 6 1 0 0.131467 -1.263234 2.261626 7 6 0 2.079590 0.781048 -0.562231 8 1 0 2.019762 1.172583 -1.594550 9 1 0 3.050330 1.147718 -0.164533 10 6 0 2.084904 -0.761478 -0.571233 11 1 0 2.028502 -1.141370 -1.608071 12 1 0 3.057895 -1.126029 -0.177054 13 1 0 0.841876 -2.428834 0.176020 14 1 0 0.826419 2.431166 0.206023 15 6 0 -0.617437 -0.695749 -0.964416 16 1 0 -0.284701 -1.404848 -1.698074 17 6 0 -0.621766 0.703583 -0.955565 18 1 0 -0.293774 1.423844 -1.680482 19 8 0 -1.745542 -1.168309 -0.260021 20 8 0 -1.752950 1.160148 -0.245451 21 6 0 -2.406394 -0.009714 0.316502 22 1 0 -3.450542 -0.010929 -0.020397 23 1 0 -2.244619 -0.016020 1.402354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388383 0.000000 3 C 2.397413 2.713360 0.000000 4 C 1.407907 2.397461 1.388338 0.000000 5 H 1.086014 2.157559 3.381574 2.167369 0.000000 6 H 2.167361 3.381591 2.157547 1.086019 2.498771 7 C 2.511002 1.510116 2.542813 2.911550 3.477556 8 H 3.403911 2.169046 3.313893 3.852763 4.311393 9 H 2.980936 2.129053 3.271689 3.476868 3.812360 10 C 2.911371 2.542818 1.510074 2.510878 3.993336 11 H 3.853004 3.314386 2.169055 3.403968 4.936765 12 H 3.475945 3.271164 2.128932 2.980308 4.495413 13 H 3.387374 3.791208 1.089208 2.152182 4.284527 14 H 2.152165 1.089235 3.791312 3.387418 2.492496 15 C 3.043954 2.895468 2.142405 2.701211 3.845235 16 H 3.891319 3.638736 2.359753 3.340803 4.789519 17 C 2.700915 2.141659 2.896003 3.044040 3.359798 18 H 3.340779 2.359358 3.639436 3.891615 3.983918 19 O 3.447717 3.760955 2.798191 2.934157 3.963436 20 O 2.934091 2.797813 3.761522 3.447909 3.144891 21 C 3.283884 3.655446 3.655871 3.283990 3.434457 22 H 4.360867 4.651778 4.652203 4.360958 4.427960 23 H 2.923962 3.676874 3.677127 2.924003 2.817836 6 7 8 9 10 6 H 0.000000 7 C 3.993550 0.000000 8 H 4.936493 1.105695 0.000000 9 H 4.496520 1.111282 1.762849 0.000000 10 C 3.477466 1.542561 2.189066 2.177724 0.000000 11 H 4.311398 2.189082 2.314009 2.892725 1.105682 12 H 3.811819 2.177702 2.893205 2.273795 1.111299 13 H 2.492600 3.518564 4.182409 4.217223 2.209883 14 H 4.284514 2.209874 2.500033 2.594288 3.518649 15 C 3.360096 3.101071 3.292804 4.182188 2.731586 16 H 3.984027 3.414403 3.458962 4.470992 2.701615 17 C 3.845263 2.730941 2.757886 3.782496 3.101641 18 H 4.789722 2.701209 2.328727 3.682035 3.415285 19 O 3.144977 4.303831 4.630147 5.326677 3.864542 20 O 3.963489 3.864250 4.006692 4.803977 4.304405 21 C 3.434467 4.639130 4.963951 5.598828 4.639502 22 H 4.427944 5.612769 5.814025 6.604890 5.613191 23 H 2.817744 4.815984 5.345949 5.643218 4.816174 11 12 13 14 15 11 H 0.000000 12 H 1.762865 0.000000 13 H 2.499726 2.594745 0.000000 14 H 4.183175 4.216619 4.860118 0.000000 15 C 2.759323 3.783272 2.536488 3.637616 0.000000 16 H 2.329899 3.682959 2.414529 4.424384 1.073214 17 C 3.294471 4.182519 3.637962 2.535955 1.399367 18 H 3.461002 4.471670 4.424865 2.414215 2.260571 19 O 4.007664 4.804339 2.910977 4.448416 1.411419 20 O 4.631749 5.326867 4.448770 2.910749 2.291431 21 C 4.965172 5.598947 4.052547 4.052306 2.304726 22 H 5.815370 6.605130 4.930486 4.930263 3.063761 23 H 5.346835 5.642988 4.105121 4.105022 2.951500 16 17 18 19 20 16 H 0.000000 17 C 2.260622 0.000000 18 H 2.828761 1.073247 0.000000 19 O 2.063493 2.291426 3.293113 0.000000 20 O 3.293186 1.411485 2.063503 2.328515 0.000000 21 C 3.241372 2.304744 3.241326 1.453082 1.453051 22 H 3.844497 3.063828 3.844430 2.074602 2.074582 23 H 3.922088 2.951485 3.922102 2.083348 2.083356 21 22 23 21 C 0.000000 22 H 1.097154 0.000000 23 H 1.097856 1.865073 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600106 0.703406 1.452755 2 6 0 0.990175 1.356591 0.291376 3 6 0 0.990877 -1.356769 0.290616 4 6 0 0.600327 -0.704501 1.452296 5 1 0 0.138254 1.248506 2.270671 6 1 0 0.138483 -1.250264 2.269781 7 6 0 2.080691 0.771701 -0.574147 8 1 0 2.017647 1.157415 -1.608464 9 1 0 3.054206 1.137744 -0.182702 10 6 0 2.081350 -0.770860 -0.574196 11 1 0 2.019404 -1.156593 -1.608558 12 1 0 3.054913 -1.136051 -0.182026 13 1 0 0.836526 -2.430091 0.188003 14 1 0 0.835742 2.430026 0.189793 15 6 0 -0.622430 -0.699261 -0.956309 16 1 0 -0.294939 -1.413608 -1.687231 17 6 0 -0.622533 0.700106 -0.955581 18 1 0 -0.295472 1.415153 -1.686059 19 8 0 -1.748938 -1.164317 -0.244406 20 8 0 -1.749316 1.164197 -0.243352 21 6 0 -2.403863 -0.000406 0.328159 22 1 0 -3.449433 -0.000426 -0.004302 23 1 0 -2.237492 -0.000896 1.413336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533314 1.0814888 0.9943440 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78771 -0.76551 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52880 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42938 -0.42392 -0.38879 -0.30844 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14882 0.16243 0.16810 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18559 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21799 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 1 1 C 1S 0.07835 0.31891 0.02251 0.34715 -0.26110 2 1PX -0.00693 0.04182 -0.00278 -0.00629 0.03267 3 1PY -0.01518 -0.05624 0.01639 -0.08265 0.06015 4 1PZ -0.03271 -0.10652 -0.01275 0.00635 -0.00099 5 2 C 1S 0.07850 0.34278 0.04735 0.07143 -0.02349 6 1PX -0.01942 0.03425 -0.01570 -0.03924 0.12760 7 1PY -0.02807 -0.10654 0.00221 -0.03788 0.01321 8 1PZ -0.00059 0.01490 -0.00397 0.14891 -0.11334 9 3 C 1S 0.07846 0.34274 -0.04744 0.07244 -0.02253 10 1PX -0.01941 0.03422 0.01567 -0.03925 0.12766 11 1PY 0.02806 0.10656 0.00217 0.03774 -0.01312 12 1PZ -0.00056 0.01500 0.00397 0.14893 -0.11333 13 4 C 1S 0.07834 0.31891 -0.02261 0.34763 -0.26065 14 1PX -0.00693 0.04182 0.00275 -0.00624 0.03275 15 1PY 0.01520 0.05632 0.01635 0.08231 -0.06046 16 1PZ -0.03269 -0.10647 0.01279 0.00619 -0.00123 17 5 H 1S 0.02535 0.09112 0.01098 0.14472 -0.11119 18 6 H 1S 0.02534 0.09112 -0.01101 0.14492 -0.11099 19 7 C 1S 0.05198 0.35854 0.01631 -0.16270 0.36103 20 1PX -0.01963 -0.06174 -0.00806 -0.01082 0.05275 21 1PY -0.00819 -0.05604 0.01026 0.02729 -0.06899 22 1PZ 0.00953 0.05334 0.00311 0.05523 -0.03082 23 8 H 1S 0.02107 0.13602 0.00915 -0.10004 0.16240 24 9 H 1S 0.01688 0.13860 0.00626 -0.06384 0.16920 25 10 C 1S 0.05197 0.35853 -0.01643 -0.16211 0.36156 26 1PX -0.01963 -0.06179 0.00807 -0.01097 0.05255 27 1PY 0.00818 0.05599 0.01025 -0.02766 0.06872 28 1PZ 0.00953 0.05335 -0.00312 0.05533 -0.03071 29 11 H 1S 0.02105 0.13599 -0.00919 -0.09974 0.16268 30 12 H 1S 0.01688 0.13861 -0.00630 -0.06355 0.16943 31 13 H 1S 0.02763 0.10991 -0.02650 0.00923 -0.00908 32 14 H 1S 0.02764 0.10994 0.02648 0.00876 -0.00953 33 15 C 1S 0.29773 0.08220 -0.15945 -0.33994 -0.26042 34 1PX -0.13709 0.09795 0.12175 -0.00278 0.00105 35 1PY 0.07167 0.01746 0.11274 -0.07180 -0.05850 36 1PZ 0.09581 -0.00358 -0.07635 0.05876 0.00780 37 16 H 1S 0.07465 0.05558 -0.06660 -0.15751 -0.09790 38 17 C 1S 0.29771 0.08231 0.15947 -0.34011 -0.26058 39 1PX -0.13705 0.09794 -0.12180 -0.00289 0.00095 40 1PY -0.07181 -0.01737 0.11260 0.07162 0.05838 41 1PZ 0.09570 -0.00356 0.07644 0.05885 0.00784 42 18 H 1S 0.07465 0.05563 0.06660 -0.15768 -0.09804 43 19 O 1S 0.46984 -0.14666 -0.62338 0.04722 0.07245 44 1PX 0.06621 0.03276 -0.06257 -0.16016 -0.15764 45 1PY 0.21025 -0.05236 -0.08798 0.04649 0.05134 46 1PZ -0.02407 -0.00931 0.02664 0.13808 0.10546 47 20 O 1S 0.46974 -0.14647 0.62347 0.04739 0.07262 48 1PX 0.06626 0.03278 0.06256 -0.16025 -0.15773 49 1PY -0.21019 0.05236 -0.08801 -0.04671 -0.05153 50 1PZ -0.02423 -0.00928 -0.02668 0.13808 0.10545 51 21 C 1S 0.32743 -0.12255 0.00009 0.32572 0.30509 52 1PX 0.15187 -0.02441 -0.00002 -0.02601 -0.03263 53 1PY 0.00007 0.00001 0.24857 0.00004 0.00006 54 1PZ -0.11810 0.03800 0.00009 0.03217 0.00051 55 22 H 1S 0.09841 -0.04773 0.00003 0.15046 0.14916 56 23 H 1S 0.10655 -0.03309 0.00003 0.16309 0.12543 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78771 -0.76551 1 1 C 1S 0.22654 -0.04029 0.13058 -0.27363 -0.19907 2 1PX 0.03158 -0.01986 0.01661 0.02373 0.07297 3 1PY 0.16127 0.00333 0.08811 -0.18284 0.22234 4 1PZ -0.09478 -0.00555 -0.01021 0.01479 -0.21596 5 2 C 1S 0.45043 -0.01744 0.08665 -0.05588 0.36696 6 1PX 0.02352 -0.03108 0.02989 0.18347 -0.01678 7 1PY 0.01792 -0.00426 -0.00692 0.00347 0.13520 8 1PZ 0.01947 -0.02977 0.10397 -0.23224 -0.02715 9 3 C 1S -0.45034 -0.01723 -0.08691 0.05580 0.36694 10 1PX -0.02337 -0.03108 -0.02980 -0.18354 -0.01681 11 1PY 0.01795 0.00423 -0.00671 0.00326 -0.13520 12 1PZ -0.01940 -0.02966 -0.10391 0.23220 -0.02729 13 4 C 1S -0.22637 -0.04011 -0.13042 0.27371 -0.19909 14 1PX -0.03164 -0.01984 -0.01667 -0.02370 0.07306 15 1PY 0.16124 -0.00346 0.08826 -0.18279 -0.22216 16 1PZ 0.09491 -0.00560 0.01039 -0.01485 -0.21611 17 5 H 1S 0.10208 -0.01399 0.07700 -0.17632 -0.13884 18 6 H 1S -0.10199 -0.01389 -0.07692 0.17637 -0.13886 19 7 C 1S 0.24956 -0.05802 0.01004 0.35335 -0.14469 20 1PX -0.06397 -0.03203 0.00625 0.02908 -0.16666 21 1PY 0.14709 0.00949 0.00643 0.19064 0.15108 22 1PZ 0.05252 -0.01775 0.03330 -0.03599 0.11412 23 8 H 1S 0.11799 -0.01043 -0.01811 0.21520 -0.09225 24 9 H 1S 0.11735 -0.04287 0.01543 0.19983 -0.09837 25 10 C 1S -0.24923 -0.05800 -0.00990 -0.35331 -0.14474 26 1PX 0.06396 -0.03201 -0.00612 -0.02923 -0.16661 27 1PY 0.14722 -0.00953 0.00660 0.19063 -0.15120 28 1PZ -0.05241 -0.01770 -0.03334 0.03595 0.11401 29 11 H 1S -0.11790 -0.01048 0.01814 -0.21517 -0.09228 30 12 H 1S -0.11716 -0.04285 -0.01535 -0.19979 -0.09839 31 13 H 1S -0.21564 -0.00741 -0.02318 0.02651 0.25166 32 14 H 1S 0.21566 -0.00753 0.02299 -0.02655 0.25165 33 15 C 1S -0.08384 0.24795 0.34480 0.06159 -0.04201 34 1PX -0.05069 0.12909 -0.02464 -0.01348 0.06118 35 1PY 0.05941 0.21370 -0.23457 -0.04153 -0.08086 36 1PZ -0.00322 -0.09950 -0.04251 0.01744 0.03656 37 16 H 1S -0.07510 0.10069 0.25993 0.02604 0.01412 38 17 C 1S 0.08264 0.24793 -0.34471 -0.06170 -0.04225 39 1PX 0.05081 0.12912 0.02472 0.01352 0.06124 40 1PY 0.05966 -0.21358 -0.23466 -0.04140 0.08068 41 1PZ 0.00342 -0.09972 0.04227 -0.01752 0.03669 42 18 H 1S 0.07460 0.10068 -0.25990 -0.02601 0.01392 43 19 O 1S 0.09234 -0.37001 -0.11801 -0.03469 0.03683 44 1PX -0.05408 -0.09856 0.30256 0.08119 -0.01422 45 1PY 0.02207 0.16913 -0.06426 -0.01491 -0.03692 46 1PZ 0.02422 0.08006 -0.23244 -0.04218 0.03662 47 20 O 1S -0.09224 -0.37007 0.11789 0.03484 0.03690 48 1PX 0.05334 -0.09852 -0.30254 -0.08124 -0.01450 49 1PY 0.02187 -0.16922 -0.06460 -0.01489 0.03682 50 1PZ -0.02360 0.07988 0.23235 0.04217 0.03687 51 21 C 1S 0.00076 0.44577 0.00003 -0.00003 0.03932 52 1PX -0.00008 -0.09703 -0.00006 -0.00001 -0.02293 53 1PY -0.06682 -0.00008 0.28199 0.06820 0.00012 54 1PZ 0.00004 0.08246 0.00013 0.00002 0.01776 55 22 H 1S 0.00037 0.23733 0.00002 -0.00001 0.02864 56 23 H 1S 0.00036 0.23521 0.00001 -0.00002 0.01923 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 1 1 C 1S -0.05642 -0.00352 -0.03818 0.21860 -0.01543 2 1PX 0.08940 -0.15548 0.01927 -0.04440 0.08016 3 1PY -0.03109 0.11673 -0.17264 0.12271 0.05499 4 1PZ -0.16903 0.13710 -0.17115 0.14090 -0.04024 5 2 C 1S 0.01963 0.00388 -0.05531 -0.21923 -0.01736 6 1PX 0.04727 -0.08966 -0.03972 0.04689 0.05530 7 1PY -0.14474 0.18794 -0.24659 -0.16951 -0.00427 8 1PZ 0.05178 -0.04185 -0.07120 0.13954 0.12715 9 3 C 1S 0.01957 0.00394 -0.05531 0.21930 -0.01718 10 1PX 0.04713 -0.08958 -0.03970 -0.04697 0.05502 11 1PY 0.14472 -0.18803 0.24659 -0.16939 0.00420 12 1PZ 0.05196 -0.04205 -0.07101 -0.13984 0.12701 13 4 C 1S -0.05633 -0.00354 -0.03819 -0.21856 -0.01558 14 1PX 0.08939 -0.15546 0.01925 0.04430 0.08018 15 1PY 0.03118 -0.11687 0.17276 0.12290 -0.05485 16 1PZ -0.16897 0.13702 -0.17102 -0.14086 -0.04044 17 5 H 1S -0.14211 0.14865 -0.16092 0.23331 -0.03032 18 6 H 1S -0.14203 0.14865 -0.16092 -0.23333 -0.03051 19 7 C 1S 0.00595 0.01755 -0.00523 0.17285 0.00376 20 1PX -0.00576 0.06961 -0.17209 0.17802 0.25775 21 1PY -0.06729 0.07305 -0.13850 0.06656 -0.01823 22 1PZ 0.14642 -0.15184 -0.00254 -0.06973 0.26320 23 8 H 1S -0.11124 0.11450 -0.02550 0.13307 -0.18416 24 9 H 1S 0.01656 0.03097 -0.13477 0.18338 0.21565 25 10 C 1S 0.00586 0.01751 -0.00520 -0.17285 0.00351 26 1PX -0.00583 0.06964 -0.17212 -0.17864 0.25732 27 1PY 0.06732 -0.07297 0.13834 0.06649 0.01856 28 1PZ 0.14641 -0.15190 -0.00246 0.06909 0.26321 29 11 H 1S -0.11126 0.11456 -0.02562 -0.13276 -0.18415 30 12 H 1S 0.01656 0.03084 -0.13466 -0.18382 0.21534 31 13 H 1S -0.09551 0.13328 -0.17542 0.23896 -0.02345 32 14 H 1S -0.09547 0.13317 -0.17546 -0.23890 -0.02356 33 15 C 1S -0.06104 -0.01203 0.03055 0.04210 0.04350 34 1PX -0.09793 0.01029 0.16215 0.12402 -0.17848 35 1PY 0.25553 -0.00605 -0.10668 -0.03062 -0.14750 36 1PZ 0.21790 0.18950 0.04898 -0.05844 0.02732 37 16 H 1S -0.25943 -0.07174 0.07376 0.09671 0.02720 38 17 C 1S -0.06104 -0.01203 0.03058 -0.04221 0.04307 39 1PX -0.09786 0.01029 0.16208 -0.12387 -0.17918 40 1PY -0.25575 0.00586 0.10665 -0.03100 0.14718 41 1PZ 0.21767 0.18951 0.04912 0.05835 0.02797 42 18 H 1S -0.25944 -0.07177 0.07370 -0.09680 0.02647 43 19 O 1S -0.14881 -0.06998 0.10821 -0.02484 -0.07312 44 1PX 0.08775 0.24898 0.10149 -0.14165 0.24187 45 1PY 0.26458 0.04485 -0.20143 0.04049 -0.08555 46 1PZ 0.05541 0.19884 0.18910 0.12627 -0.14492 47 20 O 1S -0.14880 -0.06998 0.10820 0.02493 -0.07291 48 1PX 0.08782 0.24895 0.10147 0.14126 0.24266 49 1PY -0.26458 -0.04497 0.20126 0.04044 0.08607 50 1PZ 0.05516 0.19885 0.18924 -0.12612 -0.14541 51 21 C 1S -0.09629 0.00947 0.03684 -0.00011 0.12411 52 1PX 0.26673 0.28875 0.05812 0.00015 -0.19090 53 1PY 0.00008 -0.00009 -0.00017 -0.16701 -0.00064 54 1PZ -0.09176 0.34009 0.35268 -0.00035 0.27749 55 22 H 1S -0.19926 -0.24042 -0.08239 -0.00008 0.13923 56 23 H 1S -0.09475 0.25505 0.25129 -0.00022 0.23569 16 17 18 19 20 O O O O O Eigenvalues -- -0.56781 -0.55264 -0.52880 -0.50293 -0.49928 1 1 C 1S 0.09958 -0.00539 0.00216 -0.02637 0.04431 2 1PX -0.06422 0.04399 -0.01800 -0.14559 0.11424 3 1PY 0.05480 0.05106 0.29078 0.02158 -0.18255 4 1PZ 0.09873 0.07309 -0.24678 0.25037 -0.18498 5 2 C 1S -0.12095 -0.01428 -0.01828 -0.07819 -0.01460 6 1PX -0.05737 0.08517 -0.27312 -0.11110 -0.04583 7 1PY -0.06467 0.03478 -0.03123 0.41155 0.01451 8 1PZ -0.00106 0.04449 0.29785 -0.09836 0.10361 9 3 C 1S 0.12091 -0.01397 -0.01831 0.07810 -0.01500 10 1PX 0.05745 0.08524 -0.27323 0.11063 -0.04641 11 1PY -0.06453 -0.03484 0.03069 0.41155 -0.01661 12 1PZ 0.00109 0.04454 0.29776 0.09948 0.10305 13 4 C 1S -0.09958 -0.00565 0.00214 0.02657 0.04418 14 1PX 0.06437 0.04419 -0.01795 0.14628 0.11345 15 1PY 0.05503 -0.05094 -0.29064 0.02212 0.18260 16 1PZ -0.09881 0.07271 -0.24685 -0.25125 -0.18356 17 5 H 1S 0.14100 0.04174 -0.02453 0.18013 -0.18551 18 6 H 1S -0.14116 0.04131 -0.02445 -0.18088 -0.18457 19 7 C 1S 0.03414 -0.01704 -0.01053 -0.03503 -0.05848 20 1PX 0.03135 0.17945 0.21817 0.07768 0.14376 21 1PY 0.00624 0.04698 -0.24539 0.01427 0.19104 22 1PZ -0.10695 0.24134 -0.20745 -0.22405 -0.14727 23 8 H 1S 0.09823 -0.15916 0.06635 0.13870 0.12637 24 9 H 1S 0.01177 0.17566 0.02271 -0.02198 0.07032 25 10 C 1S -0.03414 -0.01712 -0.01052 0.03478 -0.05864 26 1PX -0.03125 0.17935 0.21810 -0.07731 0.14424 27 1PY 0.00613 -0.04683 0.24556 0.01361 -0.19098 28 1PZ 0.10715 0.24169 -0.20745 0.22297 -0.14849 29 11 H 1S -0.09836 -0.15939 0.06646 -0.13794 0.12720 30 12 H 1S -0.01159 0.17569 0.02267 0.02208 0.07005 31 13 H 1S 0.09692 0.00483 -0.02642 -0.28404 0.00635 32 14 H 1S -0.09704 0.00468 -0.02659 0.28395 0.00497 33 15 C 1S -0.18094 0.06131 0.02384 0.06231 -0.04916 34 1PX -0.19533 0.18856 0.07543 0.00111 -0.04456 35 1PY 0.11113 0.14520 0.07101 -0.01473 -0.28108 36 1PZ 0.22549 -0.20772 0.01174 -0.01434 -0.16308 37 16 H 1S -0.30399 0.09504 -0.01372 0.03407 0.18950 38 17 C 1S 0.18090 0.06154 0.02399 -0.06264 -0.04881 39 1PX 0.19456 0.18878 0.07552 -0.00140 -0.04468 40 1PY 0.11185 -0.14481 -0.07093 -0.01309 0.28129 41 1PZ -0.22503 -0.20820 0.01157 0.01342 -0.16283 42 18 H 1S 0.30384 0.09546 -0.01356 -0.03300 0.18966 43 19 O 1S 0.07547 0.13718 0.04712 -0.04449 -0.09128 44 1PX 0.26945 -0.22077 -0.06203 -0.01512 -0.01147 45 1PY -0.11717 -0.07405 -0.07434 0.12730 0.21881 46 1PZ -0.16651 0.25072 0.05347 -0.01561 -0.01347 47 20 O 1S -0.07586 0.13703 0.04702 0.04391 -0.09161 48 1PX -0.26858 -0.22120 -0.06218 0.01506 -0.01135 49 1PY -0.11736 0.07355 0.07408 0.12591 -0.21974 50 1PZ 0.16568 0.25090 0.05360 0.01565 -0.01367 51 21 C 1S 0.00019 -0.09144 -0.02494 0.00016 0.05311 52 1PX -0.00046 0.28159 -0.06759 0.00090 0.29734 53 1PY 0.32443 0.00024 0.00013 -0.07701 0.00033 54 1PZ 0.00040 0.06250 -0.04604 -0.00022 -0.05255 55 22 H 1S 0.00033 -0.25978 0.04670 -0.00054 -0.18381 56 23 H 1S 0.00023 0.02237 -0.05662 0.00003 0.01617 21 22 23 24 25 O O O O O Eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 1 1 C 1S 0.02561 0.01415 0.02689 0.02864 -0.03403 2 1PX 0.02523 0.04252 -0.04262 0.23671 0.01078 3 1PY -0.24675 0.00565 -0.00401 0.15533 -0.01145 4 1PZ -0.10678 -0.01565 -0.07932 0.02146 -0.03189 5 2 C 1S -0.00735 0.01260 0.01453 0.01422 -0.04032 6 1PX -0.03186 0.06079 -0.11703 0.18149 -0.03840 7 1PY 0.05252 -0.05038 -0.18554 -0.04263 0.08190 8 1PZ -0.02005 0.02904 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0.09672 0.02512 -0.07268 -0.08710 0.08151 16 1PZ 0.34744 0.05017 -0.00738 0.10949 -0.09684 17 5 H 1S -0.18087 0.01228 0.00964 -0.08122 0.23815 18 6 H 1S -0.18086 0.01245 -0.00922 0.08170 0.23716 19 7 C 1S -0.06466 -0.10324 0.05580 0.07703 -0.17734 20 1PX -0.03249 -0.05399 -0.05824 -0.19841 -0.10721 21 1PY -0.03035 -0.04899 0.01369 0.02268 -0.07134 22 1PZ -0.19382 -0.05521 -0.12642 -0.30422 0.01491 23 8 H 1S -0.11484 0.00220 -0.13995 -0.35351 0.13575 24 9 H 1S 0.15603 0.14819 0.05228 0.21471 0.20242 25 10 C 1S -0.06475 -0.10233 -0.05737 -0.07726 -0.17631 26 1PX -0.03211 -0.05466 0.05742 0.19811 -0.10682 27 1PY 0.03042 0.04873 0.01447 0.02290 0.07117 28 1PZ -0.19367 -0.05699 0.12588 0.30439 0.01518 29 11 H 1S -0.11460 0.00026 0.14026 0.35372 0.13534 30 12 H 1S 0.15583 0.14868 -0.05023 -0.21453 0.20122 31 13 H 1S -0.04453 0.08741 -0.00894 -0.14727 0.38217 32 14 H 1S -0.04461 0.08724 0.01055 0.14827 0.38089 33 15 C 1S 0.06856 -0.28673 -0.10870 0.02821 0.08294 34 1PX -0.00140 -0.06205 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1PZ -0.01526 -0.02999 -0.00024 0.00005 0.02884 55 22 H 1S 0.00808 -0.04003 -0.00027 0.00002 0.01182 56 23 H 1S 0.03524 -0.02378 -0.00019 -0.00003 -0.02316 51 52 53 54 55 V V V V V Eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 1 1 C 1S 0.30029 0.02643 0.21102 0.27876 -0.31065 2 1PX 0.02922 -0.02399 -0.00495 -0.08589 0.08602 3 1PY 0.04539 0.04502 -0.02845 -0.18348 -0.25000 4 1PZ -0.12407 0.06979 -0.07186 0.17018 -0.10003 5 2 C 1S -0.28344 -0.16814 -0.06257 0.20132 0.11937 6 1PX 0.03045 -0.03768 0.07966 -0.03113 -0.11781 7 1PY -0.01588 -0.23379 0.07706 0.28163 0.07649 8 1PZ -0.17167 0.07486 -0.13968 -0.02019 0.18165 9 3 C 1S 0.28278 -0.16820 0.06231 -0.20131 0.11950 10 1PX -0.03022 -0.03761 -0.07975 0.03092 -0.11805 11 1PY -0.01440 0.23338 0.07732 0.28180 -0.07774 12 1PZ 0.17205 0.07481 0.13983 0.02083 0.18137 13 4 C 1S -0.30120 0.02707 -0.21092 -0.27930 -0.31025 14 1PX -0.02912 -0.02405 0.00488 0.08608 0.08635 15 1PY 0.04581 -0.04482 -0.02861 -0.18295 0.25095 16 1PZ 0.12380 0.06968 0.07201 -0.17041 -0.10051 17 5 H 1S -0.16330 -0.10081 -0.09627 -0.25870 0.41067 18 6 H 1S 0.16447 -0.10114 0.09600 0.25935 0.41130 19 7 C 1S 0.14344 0.29030 -0.35715 0.11031 0.16030 20 1PX 0.17246 0.11049 -0.17333 0.06852 0.01485 21 1PY 0.01875 0.18706 -0.07763 -0.07509 0.09230 22 1PZ 0.20592 -0.07624 0.12890 -0.01681 -0.03449 23 8 H 1S 0.08221 -0.27178 0.32640 -0.05127 -0.13113 24 9 H 1S -0.30986 -0.27308 0.32948 -0.08916 -0.10964 25 10 C 1S -0.14446 0.28987 0.35758 -0.10997 0.16080 26 1PX -0.17295 0.11033 0.17360 -0.06846 0.01500 27 1PY 0.01904 -0.18681 -0.07774 -0.07538 -0.09208 28 1PZ -0.20603 -0.07616 -0.12897 0.01661 -0.03434 29 11 H 1S -0.08150 -0.27152 -0.32687 0.05091 -0.13127 30 12 H 1S 0.31104 -0.27249 -0.32981 0.08896 -0.10997 31 13 H 1S -0.21794 0.32309 0.02764 0.35931 -0.14103 32 14 H 1S 0.21992 0.32332 -0.02712 -0.35913 -0.14006 33 15 C 1S -0.02075 -0.01836 -0.02273 0.00303 -0.01989 34 1PX -0.02973 0.00656 -0.00790 0.01243 0.00021 35 1PY 0.04286 0.01629 0.03875 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0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867936 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867947 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993885 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.825326 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993829 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825341 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425848 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425912 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786548 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871907 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873669 Mulliken charges: 1 1 C -0.174512 2 C -0.096607 3 C -0.096711 4 C -0.174419 5 H 0.143315 6 H 0.143309 7 C -0.264564 8 H 0.129262 9 H 0.142170 10 C -0.264545 11 H 0.129265 12 H 0.142183 13 H 0.132064 14 H 0.132053 15 C 0.006115 16 H 0.174674 17 C 0.006171 18 H 0.174659 19 O -0.425848 20 O -0.425912 21 C 0.213452 22 H 0.128093 23 H 0.126331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031198 2 C 0.035447 3 C 0.035353 4 C -0.031110 7 C 0.006869 10 C 0.006903 15 C 0.180789 17 C 0.180830 19 O -0.425848 20 O -0.425912 21 C 0.467876 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1531 Y= 0.0004 Z= -0.8205 Tot= 1.4152 N-N= 3.821444610661D+02 E-N=-6.880814602324D+02 KE=-3.752898376423D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023688 2 O -1.086769 -1.118406 3 O -1.057416 -0.868345 4 O -0.964280 -0.969635 5 O -0.953676 -0.967459 6 O -0.944920 -0.984033 7 O -0.867808 -0.803185 8 O -0.801066 -0.735993 9 O -0.787714 -0.817662 10 O -0.765505 -0.794926 11 O -0.658267 -0.633350 12 O -0.634239 -0.606762 13 O -0.621554 -0.602769 14 O -0.602476 -0.640958 15 O -0.583667 -0.555580 16 O -0.567810 -0.543472 17 O -0.552643 -0.507351 18 O -0.528805 -0.499504 19 O -0.502930 -0.527580 20 O -0.499281 -0.494015 21 O -0.493850 -0.487781 22 O -0.486208 -0.342749 23 O -0.463798 -0.415798 24 O -0.461719 -0.470803 25 O -0.443939 -0.403967 26 O -0.429384 -0.448086 27 O -0.423917 -0.445394 28 O -0.388793 -0.382058 29 O -0.308440 -0.370850 30 O -0.298958 -0.302330 31 V 0.016326 -0.300414 32 V 0.017880 -0.285191 33 V 0.061142 -0.190744 34 V 0.083465 -0.151134 35 V 0.089345 -0.257397 36 V 0.113459 -0.133735 37 V 0.143966 -0.214548 38 V 0.148818 -0.227470 39 V 0.162426 -0.159921 40 V 0.168105 -0.154036 41 V 0.173748 -0.219008 42 V 0.184887 -0.270749 43 V 0.185588 -0.196642 44 V 0.188630 -0.267238 45 V 0.192293 -0.245693 46 V 0.199758 -0.226013 47 V 0.207499 -0.259821 48 V 0.208363 -0.240235 49 V 0.212164 -0.257049 50 V 0.217986 -0.270277 51 V 0.219139 -0.261657 52 V 0.227084 -0.263245 53 V 0.230034 -0.261828 54 V 0.236032 -0.243497 55 V 0.239533 -0.246723 56 V 0.241073 -0.215530 Total kinetic energy from orbitals=-3.752898376423D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C9H12O2|MW4015|16-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.5906480619,0 .6965298916,1.4579269404|C,0.9836590029,1.3576253007,0.3020279965|C,0. 9925516522,-1.355669839,0.2855191968|C,0.5951194875,-0.7113440123,1.44 92952046|H,0.1236943994,1.2354772311,2.2770224135|H,0.1314670722,-1.26 32339998,2.2616261601|C,2.0795900466,0.7810480575,-0.5622312705|H,2.01 97624537,1.1725828408,-1.5945504168|H,3.0503296101,1.1477184098,-0.164 532577|C,2.0849040219,-0.7614778213,-0.5712332497|H,2.0285020331,-1.14 13699942,-1.6080710249|H,3.0578947669,-1.1260292793,-0.1770539943|H,0. 8418755258,-2.428834041,0.1760204071|H,0.8264187465,2.4311664658,0.206 0227406|C,-0.6174373844,-0.6957490764,-0.9644159061|H,-0.2847008883,-1 .4048476184,-1.6980737138|C,-0.6217663189,0.7035832582,-0.9555648278|H ,-0.2937744272,1.4238436365,-1.6804823332|O,-1.745542037,-1.1683087222 ,-0.2600210445|O,-1.7529499161,1.1601484986,-0.2454505857|C,-2.4063942 844,-0.0097139006,0.3165015372|H,-3.450542268,-0.0109286966,-0.0203969 317|H,-2.2446193563,-0.0160195895,1.4023542791||Version=EM64W-G09RevD. 01|State=1-A|HF=-0.0061538|RMSD=5.897e-009|RMSF=6.685e-006|Dipole=0.45 50266,0.003395,-0.3208729|PG=C01 [X(C9H12O2)]||@ THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 13:30:09 2017. 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: "H:\y3com\exercise (2)\E2endoTSPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5906480619,0.6965298916,1.4579269404 C,0,0.9836590029,1.3576253007,0.3020279965 C,0,0.9925516522,-1.355669839,0.2855191968 C,0,0.5951194875,-0.7113440123,1.4492952046 H,0,0.1236943994,1.2354772311,2.2770224135 H,0,0.1314670722,-1.2632339998,2.2616261601 C,0,2.0795900466,0.7810480575,-0.5622312705 H,0,2.0197624537,1.1725828408,-1.5945504168 H,0,3.0503296101,1.1477184098,-0.164532577 C,0,2.0849040219,-0.7614778213,-0.5712332497 H,0,2.0285020331,-1.1413699942,-1.6080710249 H,0,3.0578947669,-1.1260292793,-0.1770539943 H,0,0.8418755258,-2.428834041,0.1760204071 H,0,0.8264187465,2.4311664658,0.2060227406 C,0,-0.6174373844,-0.6957490764,-0.9644159061 H,0,-0.2847008883,-1.4048476184,-1.6980737138 C,0,-0.6217663189,0.7035832582,-0.9555648278 H,0,-0.2937744272,1.4238436365,-1.6804823332 O,0,-1.745542037,-1.1683087222,-0.2600210445 O,0,-1.7529499161,1.1601484986,-0.2454505857 C,0,-2.4063942844,-0.0097139006,0.3165015372 H,0,-3.450542268,-0.0109286966,-0.0203969317 H,0,-2.2446193563,-0.0160195895,1.4023542791 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5101 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1417 calculate D2E/DX2 analytically ! ! R7 R(2,18) 2.3594 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.5101 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0892 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.1424 calculate D2E/DX2 analytically ! ! R12 R(3,16) 2.3598 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.1057 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.5426 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(11,16) 2.3299 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.3994 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.4114 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0732 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.4115 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0439 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8865 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1483 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.0072 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.1204 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.5428 calculate D2E/DX2 analytically ! ! A7 A(1,2,18) 124.0331 calculate D2E/DX2 analytically ! ! A8 A(7,2,14) 115.5075 calculate D2E/DX2 analytically ! ! A9 A(7,2,17) 95.2413 calculate D2E/DX2 analytically ! ! A10 A(7,2,18) 85.5693 calculate D2E/DX2 analytically ! ! A11 A(14,2,17) 98.1069 calculate D2E/DX2 analytically ! ! A12 A(14,2,18) 79.637 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 120.0033 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 120.1279 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 97.5261 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 124.0112 calculate D2E/DX2 analytically ! ! A17 A(10,3,13) 115.5133 calculate D2E/DX2 analytically ! ! A18 A(10,3,15) 95.2437 calculate D2E/DX2 analytically ! ! A19 A(10,3,16) 85.5736 calculate D2E/DX2 analytically ! ! A20 A(13,3,15) 98.0988 calculate D2E/DX2 analytically ! ! A21 A(13,3,16) 79.6352 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 118.0431 calculate D2E/DX2 analytically ! ! A23 A(1,4,6) 120.1472 calculate D2E/DX2 analytically ! ! A24 A(3,4,6) 120.8888 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 111.0918 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 107.6469 calculate D2E/DX2 analytically ! ! A27 A(2,7,10) 112.8078 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 105.3403 calculate D2E/DX2 analytically ! ! A29 A(8,7,10) 110.4162 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 109.2096 calculate D2E/DX2 analytically ! ! A31 A(3,10,7) 112.8098 calculate D2E/DX2 analytically ! ! A32 A(3,10,11) 111.0964 calculate D2E/DX2 analytically ! ! A33 A(3,10,12) 107.6394 calculate D2E/DX2 analytically ! ! A34 A(7,10,11) 110.4183 calculate D2E/DX2 analytically ! ! A35 A(7,10,12) 109.2068 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 105.3414 calculate D2E/DX2 analytically ! ! A37 A(10,11,16) 97.2226 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 107.8578 calculate D2E/DX2 analytically ! ! A39 A(3,15,19) 101.9079 calculate D2E/DX2 analytically ! ! A40 A(16,15,17) 131.7584 calculate D2E/DX2 analytically ! ! A41 A(16,15,19) 111.5771 calculate D2E/DX2 analytically ! ! A42 A(17,15,19) 109.2187 calculate D2E/DX2 analytically ! ! A43 A(3,16,11) 55.0952 calculate D2E/DX2 analytically ! ! A44 A(11,16,15) 101.9284 calculate D2E/DX2 analytically ! ! A45 A(2,17,15) 107.8652 calculate D2E/DX2 analytically ! ! A46 A(2,17,20) 101.9202 calculate D2E/DX2 analytically ! ! A47 A(15,17,18) 131.7491 calculate D2E/DX2 analytically ! ! A48 A(15,17,20) 109.2152 calculate D2E/DX2 analytically ! ! A49 A(18,17,20) 111.5709 calculate D2E/DX2 analytically ! ! A50 A(15,19,21) 107.1308 calculate D2E/DX2 analytically ! ! A51 A(17,20,21) 107.1302 calculate D2E/DX2 analytically ! ! A52 A(19,21,20) 106.4977 calculate D2E/DX2 analytically ! ! A53 A(19,21,22) 108.0657 calculate D2E/DX2 analytically ! ! A54 A(19,21,23) 108.7128 calculate D2E/DX2 analytically ! ! A55 A(20,21,22) 108.0662 calculate D2E/DX2 analytically ! ! A56 A(20,21,23) 108.7155 calculate D2E/DX2 analytically ! ! A57 A(22,21,23) 116.3554 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -35.4328 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.0669 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.1049 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,18) 70.9693 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 155.5372 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) 0.0369 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,17) -103.9251 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,18) -98.0607 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.0141 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) -169.1031 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) 169.1281 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.011 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 158.2877 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,9) -86.862 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,10) 33.691 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,8) -45.1301 calculate D2E/DX2 analytically ! ! D17 D(14,2,7,9) 69.7203 calculate D2E/DX2 analytically ! ! D18 D(14,2,7,10) -169.7268 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,8) 56.4464 calculate D2E/DX2 analytically ! ! D20 D(17,2,7,9) 171.2968 calculate D2E/DX2 analytically ! ! D21 D(17,2,7,10) -68.1503 calculate D2E/DX2 analytically ! ! D22 D(18,2,7,8) 31.1675 calculate D2E/DX2 analytically ! ! D23 D(18,2,7,9) 146.0178 calculate D2E/DX2 analytically ! ! D24 D(18,2,7,10) -93.4292 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,15) -57.2612 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,20) 57.6653 calculate D2E/DX2 analytically ! ! D27 D(7,2,17,15) 63.9865 calculate D2E/DX2 analytically ! ! D28 D(7,2,17,20) 178.9129 calculate D2E/DX2 analytically ! ! D29 D(14,2,17,15) -179.2782 calculate D2E/DX2 analytically ! ! D30 D(14,2,17,20) -64.3517 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,1) 35.4297 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,6) -155.5375 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -169.0435 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) -0.0108 calculate D2E/DX2 analytically ! ! D35 D(15,3,4,1) -65.0996 calculate D2E/DX2 analytically ! ! D36 D(15,3,4,6) 103.9332 calculate D2E/DX2 analytically ! ! D37 D(16,3,4,1) -70.9577 calculate D2E/DX2 analytically ! ! D38 D(16,3,4,6) 98.0751 calculate D2E/DX2 analytically ! ! D39 D(4,3,10,7) -33.7394 calculate D2E/DX2 analytically ! ! D40 D(4,3,10,11) -158.3438 calculate D2E/DX2 analytically ! ! D41 D(4,3,10,12) 86.8064 calculate D2E/DX2 analytically ! ! D42 D(13,3,10,7) 169.6526 calculate D2E/DX2 analytically ! ! D43 D(13,3,10,11) 45.0481 calculate D2E/DX2 analytically ! ! D44 D(13,3,10,12) -69.8016 calculate D2E/DX2 analytically ! ! D45 D(15,3,10,7) 68.0828 calculate D2E/DX2 analytically ! ! D46 D(15,3,10,11) -56.5216 calculate D2E/DX2 analytically ! ! D47 D(15,3,10,12) -171.3714 calculate D2E/DX2 analytically ! ! D48 D(16,3,10,7) 93.356 calculate D2E/DX2 analytically ! ! D49 D(16,3,10,11) -31.2485 calculate D2E/DX2 analytically ! ! D50 D(16,3,10,12) -146.0982 calculate D2E/DX2 analytically ! ! D51 D(4,3,15,17) 57.2525 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,19) -57.6693 calculate D2E/DX2 analytically ! ! D53 D(10,3,15,17) -63.9885 calculate D2E/DX2 analytically ! ! D54 D(10,3,15,19) -178.9104 calculate D2E/DX2 analytically ! ! D55 D(13,3,15,17) 179.2711 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,19) 64.3492 calculate D2E/DX2 analytically ! ! D57 D(4,3,16,11) 139.8244 calculate D2E/DX2 analytically ! ! D58 D(10,3,16,11) 16.2639 calculate D2E/DX2 analytically ! ! D59 D(13,3,16,11) -100.6939 calculate D2E/DX2 analytically ! ! D60 D(2,7,10,3) 0.0334 calculate D2E/DX2 analytically ! ! D61 D(2,7,10,11) 125.0078 calculate D2E/DX2 analytically ! ! D62 D(2,7,10,12) -119.6115 calculate D2E/DX2 analytically ! ! D63 D(8,7,10,3) -124.9319 calculate D2E/DX2 analytically ! ! D64 D(8,7,10,11) 0.0425 calculate D2E/DX2 analytically ! ! D65 D(8,7,10,12) 115.4232 calculate D2E/DX2 analytically ! ! D66 D(9,7,10,3) 119.6882 calculate D2E/DX2 analytically ! ! D67 D(9,7,10,11) -115.3374 calculate D2E/DX2 analytically ! ! D68 D(9,7,10,12) 0.0433 calculate D2E/DX2 analytically ! ! D69 D(3,10,11,16) 31.8718 calculate D2E/DX2 analytically ! ! D70 D(7,10,11,16) -94.0724 calculate D2E/DX2 analytically ! ! D71 D(12,10,11,16) 148.144 calculate D2E/DX2 analytically ! ! D72 D(10,11,16,3) -22.6065 calculate D2E/DX2 analytically ! ! D73 D(10,11,16,15) 25.2051 calculate D2E/DX2 analytically ! ! D74 D(17,15,16,11) 70.1432 calculate D2E/DX2 analytically ! ! D75 D(19,15,16,11) -144.0039 calculate D2E/DX2 analytically ! ! D76 D(3,15,17,2) 0.0059 calculate D2E/DX2 analytically ! ! D77 D(3,15,17,18) 103.5965 calculate D2E/DX2 analytically ! ! D78 D(3,15,17,20) -110.0025 calculate D2E/DX2 analytically ! ! D79 D(16,15,17,2) -103.5608 calculate D2E/DX2 analytically ! ! D80 D(16,15,17,18) 0.0299 calculate D2E/DX2 analytically ! ! D81 D(16,15,17,20) 146.4309 calculate D2E/DX2 analytically ! ! D82 D(19,15,17,2) 109.9979 calculate D2E/DX2 analytically ! ! D83 D(19,15,17,18) -146.4114 calculate D2E/DX2 analytically ! ! D84 D(19,15,17,20) -0.0104 calculate D2E/DX2 analytically ! ! D85 D(3,15,19,21) 108.3975 calculate D2E/DX2 analytically ! ! D86 D(16,15,19,21) -159.196 calculate D2E/DX2 analytically ! ! D87 D(17,15,19,21) -5.5192 calculate D2E/DX2 analytically ! ! D88 D(2,17,20,21) -108.3938 calculate D2E/DX2 analytically ! ! D89 D(15,17,20,21) 5.5358 calculate D2E/DX2 analytically ! ! D90 D(18,17,20,21) 159.1796 calculate D2E/DX2 analytically ! ! D91 D(15,19,21,20) 8.7406 calculate D2E/DX2 analytically ! ! D92 D(15,19,21,22) 124.6411 calculate D2E/DX2 analytically ! ! D93 D(15,19,21,23) -108.2372 calculate D2E/DX2 analytically ! ! D94 D(17,20,21,19) -8.7467 calculate D2E/DX2 analytically ! ! D95 D(17,20,21,22) -124.6468 calculate D2E/DX2 analytically ! ! D96 D(17,20,21,23) 108.2293 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590648 0.696530 1.457927 2 6 0 0.983659 1.357625 0.302028 3 6 0 0.992552 -1.355670 0.285519 4 6 0 0.595119 -0.711344 1.449295 5 1 0 0.123694 1.235477 2.277022 6 1 0 0.131467 -1.263234 2.261626 7 6 0 2.079590 0.781048 -0.562231 8 1 0 2.019762 1.172583 -1.594550 9 1 0 3.050330 1.147718 -0.164533 10 6 0 2.084904 -0.761478 -0.571233 11 1 0 2.028502 -1.141370 -1.608071 12 1 0 3.057895 -1.126029 -0.177054 13 1 0 0.841876 -2.428834 0.176020 14 1 0 0.826419 2.431166 0.206023 15 6 0 -0.617437 -0.695749 -0.964416 16 1 0 -0.284701 -1.404848 -1.698074 17 6 0 -0.621766 0.703583 -0.955565 18 1 0 -0.293774 1.423844 -1.680482 19 8 0 -1.745542 -1.168309 -0.260021 20 8 0 -1.752950 1.160148 -0.245451 21 6 0 -2.406394 -0.009714 0.316502 22 1 0 -3.450542 -0.010929 -0.020397 23 1 0 -2.244619 -0.016020 1.402354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388383 0.000000 3 C 2.397413 2.713360 0.000000 4 C 1.407907 2.397461 1.388338 0.000000 5 H 1.086014 2.157559 3.381574 2.167369 0.000000 6 H 2.167361 3.381591 2.157547 1.086019 2.498771 7 C 2.511002 1.510116 2.542813 2.911550 3.477556 8 H 3.403911 2.169046 3.313893 3.852763 4.311393 9 H 2.980936 2.129053 3.271689 3.476868 3.812360 10 C 2.911371 2.542818 1.510074 2.510878 3.993336 11 H 3.853004 3.314386 2.169055 3.403968 4.936765 12 H 3.475945 3.271164 2.128932 2.980308 4.495413 13 H 3.387374 3.791208 1.089208 2.152182 4.284527 14 H 2.152165 1.089235 3.791312 3.387418 2.492496 15 C 3.043954 2.895468 2.142405 2.701211 3.845235 16 H 3.891319 3.638736 2.359753 3.340803 4.789519 17 C 2.700915 2.141659 2.896003 3.044040 3.359798 18 H 3.340779 2.359358 3.639436 3.891615 3.983918 19 O 3.447717 3.760955 2.798191 2.934157 3.963436 20 O 2.934091 2.797813 3.761522 3.447909 3.144891 21 C 3.283884 3.655446 3.655871 3.283990 3.434457 22 H 4.360867 4.651778 4.652203 4.360958 4.427960 23 H 2.923962 3.676874 3.677127 2.924003 2.817836 6 7 8 9 10 6 H 0.000000 7 C 3.993550 0.000000 8 H 4.936493 1.105695 0.000000 9 H 4.496520 1.111282 1.762849 0.000000 10 C 3.477466 1.542561 2.189066 2.177724 0.000000 11 H 4.311398 2.189082 2.314009 2.892725 1.105682 12 H 3.811819 2.177702 2.893205 2.273795 1.111299 13 H 2.492600 3.518564 4.182409 4.217223 2.209883 14 H 4.284514 2.209874 2.500033 2.594288 3.518649 15 C 3.360096 3.101071 3.292804 4.182188 2.731586 16 H 3.984027 3.414403 3.458962 4.470992 2.701615 17 C 3.845263 2.730941 2.757886 3.782496 3.101641 18 H 4.789722 2.701209 2.328727 3.682035 3.415285 19 O 3.144977 4.303831 4.630147 5.326677 3.864542 20 O 3.963489 3.864250 4.006692 4.803977 4.304405 21 C 3.434467 4.639130 4.963951 5.598828 4.639502 22 H 4.427944 5.612769 5.814025 6.604890 5.613191 23 H 2.817744 4.815984 5.345949 5.643218 4.816174 11 12 13 14 15 11 H 0.000000 12 H 1.762865 0.000000 13 H 2.499726 2.594745 0.000000 14 H 4.183175 4.216619 4.860118 0.000000 15 C 2.759323 3.783272 2.536488 3.637616 0.000000 16 H 2.329899 3.682959 2.414529 4.424384 1.073214 17 C 3.294471 4.182519 3.637962 2.535955 1.399367 18 H 3.461002 4.471670 4.424865 2.414215 2.260571 19 O 4.007664 4.804339 2.910977 4.448416 1.411419 20 O 4.631749 5.326867 4.448770 2.910749 2.291431 21 C 4.965172 5.598947 4.052547 4.052306 2.304726 22 H 5.815370 6.605130 4.930486 4.930263 3.063761 23 H 5.346835 5.642988 4.105121 4.105022 2.951500 16 17 18 19 20 16 H 0.000000 17 C 2.260622 0.000000 18 H 2.828761 1.073247 0.000000 19 O 2.063493 2.291426 3.293113 0.000000 20 O 3.293186 1.411485 2.063503 2.328515 0.000000 21 C 3.241372 2.304744 3.241326 1.453082 1.453051 22 H 3.844497 3.063828 3.844430 2.074602 2.074582 23 H 3.922088 2.951485 3.922102 2.083348 2.083356 21 22 23 21 C 0.000000 22 H 1.097154 0.000000 23 H 1.097856 1.865073 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600106 0.703406 1.452755 2 6 0 0.990175 1.356591 0.291376 3 6 0 0.990877 -1.356769 0.290616 4 6 0 0.600327 -0.704501 1.452296 5 1 0 0.138254 1.248506 2.270671 6 1 0 0.138483 -1.250264 2.269781 7 6 0 2.080691 0.771701 -0.574147 8 1 0 2.017647 1.157415 -1.608464 9 1 0 3.054206 1.137744 -0.182702 10 6 0 2.081350 -0.770860 -0.574196 11 1 0 2.019404 -1.156593 -1.608558 12 1 0 3.054913 -1.136051 -0.182026 13 1 0 0.836526 -2.430091 0.188003 14 1 0 0.835742 2.430026 0.189793 15 6 0 -0.622430 -0.699261 -0.956309 16 1 0 -0.294939 -1.413608 -1.687231 17 6 0 -0.622533 0.700106 -0.955581 18 1 0 -0.295472 1.415153 -1.686059 19 8 0 -1.748938 -1.164317 -0.244406 20 8 0 -1.749316 1.164197 -0.243352 21 6 0 -2.403863 -0.000406 0.328159 22 1 0 -3.449433 -0.000426 -0.004302 23 1 0 -2.237492 -0.000896 1.413336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533314 1.0814888 0.9943440 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.134035139607 1.329244686948 2.745309794542 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.871159551958 2.563584975852 0.550620373793 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 C3 Shell 3 SP 6 bf 9 - 12 1.872486284616 -2.563921828090 0.549185576224 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 1.134453196362 -1.331314667923 2.744442385131 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 0.261261825249 2.359334593053 4.290946587183 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 0.261694658046 -2.362657478693 4.289263756171 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 C7 Shell 7 SP 6 bf 19 - 22 3.931936095254 1.458304392622 -1.084980622681 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 H8 Shell 8 S 6 bf 23 - 23 3.812799700806 2.187197743616 -3.039556775321 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 5.771612359922 2.150023953532 -0.345257671393 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 C10 Shell 10 SP 6 bf 25 - 28 3.933181818209 -1.456713737778 -1.085073917114 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 3.816119670922 -2.185643968336 -3.039734396533 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 H12 Shell 12 S 6 bf 30 - 30 5.772948431942 -2.146825011057 -0.343979802316 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 H13 Shell 13 S 6 bf 31 - 31 1.580804427681 -4.592206984482 0.355273323164 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 H14 Shell 14 S 6 bf 32 - 32 1.579322585616 4.592083684036 0.358656057574 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -1.176221745123 -1.321411582086 -1.807161305873 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 -0.557354505534 -2.671331130483 -3.188403699174 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 C17 Shell 17 SP 6 bf 38 - 41 -1.176417080957 1.323008485455 -1.805786635383 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 H18 Shell 18 S 6 bf 42 - 42 -0.558361743277 2.674250968772 -3.186190505219 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 O19 Shell 19 SP 6 bf 43 - 46 -3.305014659576 -2.200240356597 -0.461859732145 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 O20 Shell 20 SP 6 bf 47 - 50 -3.305727649788 2.200014009862 -0.459868363700 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 C21 Shell 21 SP 6 bf 51 - 54 -4.542642848116 -0.000767085500 0.620131115162 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -6.518483691971 -0.000804897704 -0.008129819466 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -4.228247715353 -0.001692535370 2.670817129289 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1444610661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\E2endoTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615375669389E-02 A.U. after 2 cycles NFock= 1 Conv=0.44D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=1.00D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=4.60D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.24D-06 Max=5.97D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.86D-07 Max=6.60D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.19D-08 Max=2.47D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.31D-09 Max=8.20D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78771 -0.76551 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52880 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42938 -0.42392 -0.38879 -0.30844 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14882 0.16243 0.16810 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18559 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21799 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 1 1 C 1S 0.07835 0.31891 0.02251 0.34715 -0.26110 2 1PX -0.00693 0.04182 -0.00278 -0.00629 0.03267 3 1PY -0.01518 -0.05624 0.01639 -0.08265 0.06015 4 1PZ -0.03271 -0.10652 -0.01275 0.00635 -0.00099 5 2 C 1S 0.07850 0.34278 0.04735 0.07143 -0.02348 6 1PX -0.01942 0.03425 -0.01570 -0.03924 0.12760 7 1PY -0.02807 -0.10654 0.00221 -0.03788 0.01321 8 1PZ -0.00059 0.01490 -0.00397 0.14891 -0.11334 9 3 C 1S 0.07846 0.34274 -0.04744 0.07244 -0.02253 10 1PX -0.01941 0.03422 0.01567 -0.03925 0.12766 11 1PY 0.02806 0.10656 0.00217 0.03774 -0.01312 12 1PZ -0.00056 0.01500 0.00397 0.14893 -0.11333 13 4 C 1S 0.07834 0.31891 -0.02261 0.34763 -0.26065 14 1PX -0.00693 0.04182 0.00275 -0.00624 0.03275 15 1PY 0.01520 0.05632 0.01635 0.08231 -0.06046 16 1PZ -0.03269 -0.10647 0.01279 0.00619 -0.00123 17 5 H 1S 0.02535 0.09112 0.01098 0.14472 -0.11119 18 6 H 1S 0.02534 0.09112 -0.01101 0.14492 -0.11099 19 7 C 1S 0.05198 0.35854 0.01631 -0.16270 0.36103 20 1PX -0.01963 -0.06174 -0.00806 -0.01082 0.05275 21 1PY -0.00819 -0.05604 0.01026 0.02729 -0.06899 22 1PZ 0.00953 0.05334 0.00311 0.05523 -0.03082 23 8 H 1S 0.02107 0.13602 0.00915 -0.10004 0.16240 24 9 H 1S 0.01688 0.13860 0.00626 -0.06384 0.16920 25 10 C 1S 0.05197 0.35853 -0.01643 -0.16211 0.36156 26 1PX -0.01963 -0.06179 0.00807 -0.01097 0.05255 27 1PY 0.00818 0.05599 0.01025 -0.02766 0.06872 28 1PZ 0.00953 0.05335 -0.00312 0.05533 -0.03071 29 11 H 1S 0.02105 0.13599 -0.00919 -0.09974 0.16268 30 12 H 1S 0.01688 0.13861 -0.00630 -0.06355 0.16943 31 13 H 1S 0.02763 0.10991 -0.02650 0.00923 -0.00908 32 14 H 1S 0.02764 0.10994 0.02648 0.00876 -0.00953 33 15 C 1S 0.29773 0.08220 -0.15945 -0.33994 -0.26042 34 1PX -0.13709 0.09795 0.12175 -0.00278 0.00105 35 1PY 0.07167 0.01746 0.11274 -0.07180 -0.05850 36 1PZ 0.09581 -0.00358 -0.07635 0.05876 0.00780 37 16 H 1S 0.07465 0.05558 -0.06660 -0.15751 -0.09790 38 17 C 1S 0.29771 0.08231 0.15947 -0.34011 -0.26058 39 1PX -0.13705 0.09794 -0.12180 -0.00289 0.00095 40 1PY -0.07181 -0.01737 0.11260 0.07162 0.05838 41 1PZ 0.09570 -0.00356 0.07644 0.05885 0.00784 42 18 H 1S 0.07465 0.05563 0.06660 -0.15768 -0.09804 43 19 O 1S 0.46984 -0.14666 -0.62338 0.04722 0.07245 44 1PX 0.06621 0.03276 -0.06257 -0.16016 -0.15764 45 1PY 0.21025 -0.05236 -0.08798 0.04649 0.05134 46 1PZ -0.02407 -0.00931 0.02664 0.13808 0.10546 47 20 O 1S 0.46974 -0.14647 0.62347 0.04739 0.07262 48 1PX 0.06626 0.03278 0.06256 -0.16025 -0.15773 49 1PY -0.21019 0.05236 -0.08801 -0.04671 -0.05153 50 1PZ -0.02423 -0.00928 -0.02668 0.13808 0.10545 51 21 C 1S 0.32743 -0.12255 0.00009 0.32572 0.30509 52 1PX 0.15187 -0.02441 -0.00002 -0.02601 -0.03263 53 1PY 0.00007 0.00001 0.24857 0.00004 0.00006 54 1PZ -0.11810 0.03800 0.00009 0.03217 0.00051 55 22 H 1S 0.09841 -0.04773 0.00003 0.15046 0.14916 56 23 H 1S 0.10655 -0.03309 0.00003 0.16309 0.12543 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78771 -0.76551 1 1 C 1S 0.22654 -0.04029 0.13058 -0.27363 -0.19907 2 1PX 0.03158 -0.01986 0.01661 0.02373 0.07297 3 1PY 0.16127 0.00333 0.08811 -0.18284 0.22234 4 1PZ -0.09478 -0.00555 -0.01021 0.01479 -0.21596 5 2 C 1S 0.45043 -0.01744 0.08665 -0.05588 0.36696 6 1PX 0.02352 -0.03108 0.02989 0.18347 -0.01678 7 1PY 0.01792 -0.00426 -0.00692 0.00347 0.13520 8 1PZ 0.01947 -0.02977 0.10397 -0.23224 -0.02715 9 3 C 1S -0.45034 -0.01723 -0.08691 0.05580 0.36694 10 1PX -0.02337 -0.03108 -0.02980 -0.18354 -0.01681 11 1PY 0.01795 0.00423 -0.00671 0.00326 -0.13520 12 1PZ -0.01940 -0.02966 -0.10391 0.23220 -0.02729 13 4 C 1S -0.22637 -0.04011 -0.13042 0.27371 -0.19909 14 1PX -0.03164 -0.01984 -0.01667 -0.02370 0.07306 15 1PY 0.16124 -0.00346 0.08826 -0.18279 -0.22216 16 1PZ 0.09491 -0.00560 0.01039 -0.01485 -0.21611 17 5 H 1S 0.10208 -0.01399 0.07700 -0.17632 -0.13884 18 6 H 1S -0.10199 -0.01389 -0.07692 0.17637 -0.13886 19 7 C 1S 0.24956 -0.05802 0.01004 0.35335 -0.14469 20 1PX -0.06397 -0.03203 0.00625 0.02908 -0.16666 21 1PY 0.14709 0.00949 0.00643 0.19064 0.15108 22 1PZ 0.05252 -0.01775 0.03330 -0.03599 0.11412 23 8 H 1S 0.11799 -0.01043 -0.01811 0.21520 -0.09225 24 9 H 1S 0.11735 -0.04287 0.01543 0.19983 -0.09837 25 10 C 1S -0.24923 -0.05800 -0.00990 -0.35331 -0.14474 26 1PX 0.06396 -0.03201 -0.00612 -0.02923 -0.16661 27 1PY 0.14722 -0.00953 0.00660 0.19063 -0.15120 28 1PZ -0.05241 -0.01770 -0.03334 0.03595 0.11401 29 11 H 1S -0.11790 -0.01048 0.01814 -0.21517 -0.09228 30 12 H 1S -0.11716 -0.04285 -0.01535 -0.19979 -0.09839 31 13 H 1S -0.21564 -0.00741 -0.02318 0.02651 0.25166 32 14 H 1S 0.21566 -0.00753 0.02299 -0.02655 0.25165 33 15 C 1S -0.08384 0.24795 0.34480 0.06159 -0.04201 34 1PX -0.05069 0.12909 -0.02464 -0.01348 0.06118 35 1PY 0.05941 0.21370 -0.23457 -0.04153 -0.08086 36 1PZ -0.00322 -0.09950 -0.04251 0.01744 0.03656 37 16 H 1S -0.07510 0.10069 0.25993 0.02604 0.01412 38 17 C 1S 0.08264 0.24793 -0.34471 -0.06170 -0.04225 39 1PX 0.05081 0.12912 0.02472 0.01352 0.06124 40 1PY 0.05966 -0.21358 -0.23466 -0.04140 0.08068 41 1PZ 0.00342 -0.09972 0.04227 -0.01752 0.03669 42 18 H 1S 0.07460 0.10068 -0.25990 -0.02601 0.01392 43 19 O 1S 0.09234 -0.37001 -0.11801 -0.03469 0.03683 44 1PX -0.05408 -0.09856 0.30256 0.08119 -0.01422 45 1PY 0.02207 0.16913 -0.06426 -0.01491 -0.03692 46 1PZ 0.02422 0.08006 -0.23244 -0.04218 0.03662 47 20 O 1S -0.09224 -0.37007 0.11789 0.03484 0.03690 48 1PX 0.05334 -0.09852 -0.30254 -0.08124 -0.01450 49 1PY 0.02187 -0.16922 -0.06460 -0.01489 0.03682 50 1PZ -0.02360 0.07988 0.23235 0.04217 0.03687 51 21 C 1S 0.00076 0.44577 0.00003 -0.00003 0.03932 52 1PX -0.00008 -0.09703 -0.00006 -0.00001 -0.02293 53 1PY -0.06682 -0.00008 0.28199 0.06820 0.00012 54 1PZ 0.00004 0.08246 0.00013 0.00002 0.01776 55 22 H 1S 0.00037 0.23733 0.00002 -0.00001 0.02864 56 23 H 1S 0.00036 0.23521 0.00001 -0.00002 0.01923 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 1 1 C 1S -0.05642 -0.00352 -0.03818 0.21860 -0.01543 2 1PX 0.08940 -0.15548 0.01927 -0.04440 0.08016 3 1PY -0.03109 0.11673 -0.17264 0.12271 0.05499 4 1PZ -0.16903 0.13710 -0.17115 0.14090 -0.04024 5 2 C 1S 0.01963 0.00388 -0.05531 -0.21923 -0.01736 6 1PX 0.04727 -0.08966 -0.03972 0.04689 0.05530 7 1PY -0.14474 0.18794 -0.24659 -0.16951 -0.00427 8 1PZ 0.05178 -0.04185 -0.07120 0.13954 0.12715 9 3 C 1S 0.01957 0.00394 -0.05531 0.21930 -0.01718 10 1PX 0.04713 -0.08958 -0.03970 -0.04697 0.05502 11 1PY 0.14472 -0.18803 0.24659 -0.16939 0.00420 12 1PZ 0.05196 -0.04205 -0.07101 -0.13984 0.12701 13 4 C 1S -0.05633 -0.00354 -0.03819 -0.21856 -0.01558 14 1PX 0.08939 -0.15546 0.01925 0.04430 0.08018 15 1PY 0.03118 -0.11687 0.17276 0.12290 -0.05485 16 1PZ -0.16897 0.13702 -0.17102 -0.14086 -0.04044 17 5 H 1S -0.14211 0.14865 -0.16092 0.23331 -0.03032 18 6 H 1S -0.14203 0.14865 -0.16092 -0.23333 -0.03051 19 7 C 1S 0.00595 0.01755 -0.00523 0.17285 0.00376 20 1PX -0.00576 0.06961 -0.17209 0.17802 0.25775 21 1PY -0.06729 0.07305 -0.13850 0.06656 -0.01823 22 1PZ 0.14642 -0.15184 -0.00254 -0.06973 0.26320 23 8 H 1S -0.11124 0.11450 -0.02550 0.13307 -0.18416 24 9 H 1S 0.01656 0.03097 -0.13477 0.18338 0.21565 25 10 C 1S 0.00586 0.01751 -0.00520 -0.17285 0.00351 26 1PX -0.00583 0.06964 -0.17212 -0.17864 0.25732 27 1PY 0.06732 -0.07297 0.13834 0.06649 0.01856 28 1PZ 0.14641 -0.15190 -0.00246 0.06909 0.26321 29 11 H 1S -0.11126 0.11456 -0.02562 -0.13276 -0.18415 30 12 H 1S 0.01656 0.03084 -0.13466 -0.18382 0.21534 31 13 H 1S -0.09551 0.13328 -0.17542 0.23896 -0.02345 32 14 H 1S -0.09547 0.13317 -0.17546 -0.23890 -0.02356 33 15 C 1S -0.06104 -0.01203 0.03055 0.04210 0.04350 34 1PX -0.09793 0.01029 0.16215 0.12402 -0.17848 35 1PY 0.25553 -0.00605 -0.10668 -0.03062 -0.14750 36 1PZ 0.21790 0.18950 0.04898 -0.05844 0.02732 37 16 H 1S -0.25943 -0.07174 0.07376 0.09671 0.02720 38 17 C 1S -0.06104 -0.01203 0.03058 -0.04221 0.04307 39 1PX -0.09786 0.01029 0.16208 -0.12387 -0.17918 40 1PY -0.25575 0.00586 0.10665 -0.03100 0.14718 41 1PZ 0.21767 0.18951 0.04912 0.05835 0.02797 42 18 H 1S -0.25944 -0.07177 0.07370 -0.09680 0.02647 43 19 O 1S -0.14881 -0.06998 0.10821 -0.02484 -0.07312 44 1PX 0.08775 0.24898 0.10149 -0.14165 0.24187 45 1PY 0.26458 0.04485 -0.20143 0.04049 -0.08555 46 1PZ 0.05541 0.19884 0.18910 0.12627 -0.14492 47 20 O 1S -0.14880 -0.06998 0.10820 0.02493 -0.07291 48 1PX 0.08782 0.24895 0.10147 0.14126 0.24266 49 1PY -0.26458 -0.04497 0.20126 0.04044 0.08607 50 1PZ 0.05516 0.19885 0.18924 -0.12612 -0.14541 51 21 C 1S -0.09629 0.00947 0.03684 -0.00011 0.12411 52 1PX 0.26673 0.28875 0.05812 0.00015 -0.19090 53 1PY 0.00008 -0.00009 -0.00017 -0.16701 -0.00064 54 1PZ -0.09176 0.34009 0.35268 -0.00035 0.27749 55 22 H 1S -0.19926 -0.24042 -0.08239 -0.00008 0.13923 56 23 H 1S -0.09475 0.25505 0.25129 -0.00022 0.23569 16 17 18 19 20 O O O O O Eigenvalues -- -0.56781 -0.55264 -0.52880 -0.50293 -0.49928 1 1 C 1S 0.09958 -0.00539 0.00216 -0.02637 0.04431 2 1PX -0.06422 0.04399 -0.01800 -0.14559 0.11424 3 1PY 0.05480 0.05106 0.29078 0.02158 -0.18255 4 1PZ 0.09873 0.07309 -0.24678 0.25037 -0.18498 5 2 C 1S -0.12095 -0.01428 -0.01828 -0.07819 -0.01460 6 1PX -0.05737 0.08517 -0.27312 -0.11110 -0.04583 7 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0.09672 0.02512 -0.07268 -0.08710 0.08151 16 1PZ 0.34744 0.05017 -0.00738 0.10949 -0.09684 17 5 H 1S -0.18087 0.01228 0.00964 -0.08122 0.23815 18 6 H 1S -0.18086 0.01245 -0.00922 0.08170 0.23716 19 7 C 1S -0.06466 -0.10324 0.05580 0.07703 -0.17734 20 1PX -0.03249 -0.05399 -0.05824 -0.19841 -0.10721 21 1PY -0.03035 -0.04899 0.01369 0.02268 -0.07134 22 1PZ -0.19382 -0.05521 -0.12642 -0.30422 0.01491 23 8 H 1S -0.11484 0.00220 -0.13995 -0.35351 0.13575 24 9 H 1S 0.15603 0.14819 0.05228 0.21471 0.20242 25 10 C 1S -0.06475 -0.10233 -0.05737 -0.07726 -0.17631 26 1PX -0.03211 -0.05466 0.05742 0.19811 -0.10682 27 1PY 0.03042 0.04873 0.01447 0.02290 0.07117 28 1PZ -0.19367 -0.05699 0.12588 0.30439 0.01518 29 11 H 1S -0.11460 0.00026 0.14026 0.35372 0.13534 30 12 H 1S 0.15583 0.14868 -0.05023 -0.21453 0.20122 31 13 H 1S -0.04453 0.08741 -0.00894 -0.14727 0.38217 32 14 H 1S -0.04461 0.08724 0.01055 0.14827 0.38089 33 15 C 1S 0.06856 -0.28673 -0.10870 0.02821 0.08294 34 1PX -0.00140 -0.06205 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1PZ -0.01526 -0.02999 -0.00024 0.00005 0.02884 55 22 H 1S 0.00808 -0.04003 -0.00027 0.00002 0.01182 56 23 H 1S 0.03524 -0.02378 -0.00019 -0.00003 -0.02316 51 52 53 54 55 V V V V V Eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 1 1 C 1S 0.30029 0.02643 0.21102 0.27876 -0.31065 2 1PX 0.02922 -0.02399 -0.00495 -0.08589 0.08602 3 1PY 0.04539 0.04502 -0.02845 -0.18348 -0.25000 4 1PZ -0.12407 0.06979 -0.07186 0.17018 -0.10003 5 2 C 1S -0.28344 -0.16814 -0.06257 0.20132 0.11937 6 1PX 0.03045 -0.03768 0.07966 -0.03113 -0.11781 7 1PY -0.01588 -0.23379 0.07706 0.28163 0.07649 8 1PZ -0.17167 0.07486 -0.13968 -0.02019 0.18165 9 3 C 1S 0.28278 -0.16820 0.06231 -0.20131 0.11950 10 1PX -0.03022 -0.03761 -0.07975 0.03092 -0.11805 11 1PY -0.01440 0.23338 0.07732 0.28180 -0.07774 12 1PZ 0.17205 0.07481 0.13983 0.02083 0.18137 13 4 C 1S -0.30120 0.02707 -0.21092 -0.27930 -0.31025 14 1PX -0.02912 -0.02405 0.00488 0.08608 0.08635 15 1PY 0.04581 -0.04482 -0.02861 -0.18295 0.25095 16 1PZ 0.12380 0.06968 0.07201 -0.17041 -0.10051 17 5 H 1S -0.16330 -0.10081 -0.09627 -0.25871 0.41067 18 6 H 1S 0.16447 -0.10114 0.09600 0.25935 0.41130 19 7 C 1S 0.14344 0.29030 -0.35715 0.11031 0.16030 20 1PX 0.17246 0.11049 -0.17333 0.06852 0.01485 21 1PY 0.01875 0.18706 -0.07763 -0.07509 0.09230 22 1PZ 0.20592 -0.07624 0.12890 -0.01681 -0.03449 23 8 H 1S 0.08221 -0.27178 0.32640 -0.05127 -0.13113 24 9 H 1S -0.30986 -0.27308 0.32948 -0.08916 -0.10964 25 10 C 1S -0.14446 0.28987 0.35758 -0.10997 0.16080 26 1PX -0.17295 0.11033 0.17360 -0.06846 0.01500 27 1PY 0.01904 -0.18681 -0.07774 -0.07538 -0.09208 28 1PZ -0.20603 -0.07616 -0.12897 0.01661 -0.03434 29 11 H 1S -0.08150 -0.27152 -0.32687 0.05091 -0.13127 30 12 H 1S 0.31104 -0.27249 -0.32981 0.08896 -0.10997 31 13 H 1S -0.21794 0.32309 0.02764 0.35931 -0.14103 32 14 H 1S 0.21992 0.32332 -0.02712 -0.35913 -0.14006 33 15 C 1S -0.02075 -0.01836 -0.02273 0.00303 -0.01989 34 1PX -0.02973 0.00656 -0.00790 0.01243 0.00021 35 1PY 0.04286 0.01629 0.03875 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-0.00031 0.00000 0.00000 -0.00188 56 23 H 1S -0.00006 0.00439 0.00001 -0.00003 -0.02796 56 V Eigenvalues -- 0.24107 1 1 C 1S 0.00451 2 1PX 0.19511 3 1PY -0.22620 4 1PZ -0.36358 5 2 C 1S -0.06535 6 1PX -0.04422 7 1PY 0.25869 8 1PZ -0.06589 9 3 C 1S 0.06565 10 1PX 0.04386 11 1PY 0.25863 12 1PZ 0.06662 13 4 C 1S -0.00540 14 1PX -0.19489 15 1PY -0.22580 16 1PZ 0.36317 17 5 H 1S 0.39300 18 6 H 1S -0.39187 19 7 C 1S 0.09249 20 1PX -0.03119 21 1PY -0.03861 22 1PZ 0.07033 23 8 H 1S 0.00321 24 9 H 1S -0.04413 25 10 C 1S -0.09215 26 1PX 0.03125 27 1PY -0.03879 28 1PZ -0.07049 29 11 H 1S -0.00357 30 12 H 1S 0.04397 31 13 H 1S 0.17098 32 14 H 1S -0.17117 33 15 C 1S -0.00305 34 1PX -0.00579 35 1PY -0.00571 36 1PZ -0.00640 37 16 H 1S -0.00323 38 17 C 1S 0.00300 39 1PX 0.00579 40 1PY -0.00576 41 1PZ 0.00641 42 18 H 1S 0.00332 43 19 O 1S -0.00028 44 1PX 0.00082 45 1PY 0.00032 46 1PZ 0.00200 47 20 O 1S 0.00029 48 1PX -0.00081 49 1PY 0.00032 50 1PZ -0.00202 51 21 C 1S 0.00002 52 1PX 0.00000 53 1PY 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0.00000 0.00000 1.45284 49 1PY 0.00000 0.00000 0.00000 1.40143 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.71439 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12671 52 1PX 0.00000 0.96819 53 1PY 0.00000 0.00000 0.68782 54 1PZ 0.00000 0.00000 0.00000 1.00382 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87191 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87367 Gross orbital populations: 1 1 1 C 1S 1.10352 2 1PX 1.05086 3 1PY 1.00038 4 1PZ 1.01976 5 2 C 1S 1.12079 6 1PX 0.95945 7 1PY 1.04873 8 1PZ 0.96763 9 3 C 1S 1.12079 10 1PX 0.95952 11 1PY 1.04872 12 1PZ 0.96769 13 4 C 1S 1.10351 14 1PX 1.05078 15 1PY 1.00042 16 1PZ 1.01970 17 5 H 1S 0.85669 18 6 H 1S 0.85669 19 7 C 1S 1.08632 20 1PX 1.07751 21 1PY 1.00096 22 1PZ 1.09978 23 8 H 1S 0.87074 24 9 H 1S 0.85783 25 10 C 1S 1.08631 26 1PX 1.07749 27 1PY 1.00091 28 1PZ 1.09984 29 11 H 1S 0.87074 30 12 H 1S 0.85782 31 13 H 1S 0.86794 32 14 H 1S 0.86795 33 15 C 1S 1.12965 34 1PX 0.88923 35 1PY 0.97592 36 1PZ 0.99908 37 16 H 1S 0.82533 38 17 C 1S 1.12966 39 1PX 0.88915 40 1PY 0.97603 41 1PZ 0.99898 42 18 H 1S 0.82534 43 19 O 1S 1.85723 44 1PX 1.45287 45 1PY 1.40157 46 1PZ 1.71418 47 20 O 1S 1.85724 48 1PX 1.45284 49 1PY 1.40143 50 1PZ 1.71439 51 21 C 1S 1.12671 52 1PX 0.96819 53 1PY 0.68782 54 1PZ 1.00382 55 22 H 1S 0.87191 56 23 H 1S 0.87367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096607 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096711 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174419 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856685 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856691 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 C 4.264564 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870738 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857830 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.264545 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870735 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857817 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867936 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867947 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993885 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.825326 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993829 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825341 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425848 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425912 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786548 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871907 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873669 Mulliken charges: 1 1 C -0.174512 2 C -0.096607 3 C -0.096711 4 C -0.174419 5 H 0.143315 6 H 0.143309 7 C -0.264564 8 H 0.129262 9 H 0.142170 10 C -0.264545 11 H 0.129265 12 H 0.142183 13 H 0.132064 14 H 0.132053 15 C 0.006115 16 H 0.174674 17 C 0.006171 18 H 0.174659 19 O -0.425848 20 O -0.425912 21 C 0.213452 22 H 0.128093 23 H 0.126331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031198 2 C 0.035447 3 C 0.035353 4 C -0.031110 7 C 0.006869 10 C 0.006903 15 C 0.180789 17 C 0.180830 19 O -0.425848 20 O -0.425912 21 C 0.467876 APT charges: 1 1 C -0.220678 2 C -0.033767 3 C -0.033893 4 C -0.220402 5 H 0.156520 6 H 0.156490 7 C -0.275281 8 H 0.120256 9 H 0.137791 10 C -0.275297 11 H 0.120290 12 H 0.137795 13 H 0.123964 14 H 0.124009 15 C 0.147726 16 H 0.159904 17 C 0.147451 18 H 0.159988 19 O -0.592494 20 O -0.592367 21 C 0.387585 22 H 0.104243 23 H 0.060222 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064158 2 C 0.090242 3 C 0.090072 4 C -0.063912 7 C -0.017233 10 C -0.017213 15 C 0.307630 17 C 0.307439 19 O -0.592494 20 O -0.592367 21 C 0.552049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1531 Y= 0.0004 Z= -0.8205 Tot= 1.4152 N-N= 3.821444610661D+02 E-N=-6.880814602332D+02 KE=-3.752898376362D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023688 2 O -1.086769 -1.118406 3 O -1.057416 -0.868345 4 O -0.964280 -0.969635 5 O -0.953676 -0.967459 6 O -0.944920 -0.984033 7 O -0.867808 -0.803185 8 O -0.801066 -0.735993 9 O -0.787714 -0.817662 10 O -0.765505 -0.794926 11 O -0.658267 -0.633350 12 O -0.634239 -0.606762 13 O -0.621554 -0.602769 14 O -0.602476 -0.640958 15 O -0.583667 -0.555580 16 O -0.567810 -0.543472 17 O -0.552643 -0.507351 18 O -0.528805 -0.499504 19 O -0.502930 -0.527580 20 O -0.499281 -0.494015 21 O -0.493850 -0.487781 22 O -0.486208 -0.342749 23 O -0.463798 -0.415798 24 O -0.461719 -0.470803 25 O -0.443939 -0.403967 26 O -0.429384 -0.448086 27 O -0.423917 -0.445394 28 O -0.388793 -0.382058 29 O -0.308440 -0.370850 30 O -0.298958 -0.302330 31 V 0.016326 -0.300414 32 V 0.017880 -0.285191 33 V 0.061142 -0.190744 34 V 0.083465 -0.151134 35 V 0.089345 -0.257397 36 V 0.113459 -0.133735 37 V 0.143966 -0.214548 38 V 0.148818 -0.227470 39 V 0.162426 -0.159921 40 V 0.168105 -0.154036 41 V 0.173748 -0.219008 42 V 0.184887 -0.270749 43 V 0.185588 -0.196642 44 V 0.188630 -0.267238 45 V 0.192293 -0.245693 46 V 0.199758 -0.226013 47 V 0.207499 -0.259821 48 V 0.208363 -0.240235 49 V 0.212164 -0.257049 50 V 0.217986 -0.270277 51 V 0.219139 -0.261657 52 V 0.227084 -0.263245 53 V 0.230034 -0.261828 54 V 0.236032 -0.243497 55 V 0.239533 -0.246723 56 V 0.241073 -0.215530 Total kinetic energy from orbitals=-3.752898376362D+01 Exact polarizability: 83.329 -0.003 86.559 2.899 0.007 76.887 Approx polarizability: 57.129 -0.004 83.074 0.862 0.012 68.597 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 --- -936.0566 -2.4602 -1.3366 -0.0664 -0.0075 0.7243 Low frequencies --- 2.9862 77.0850 127.1847 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3967330 6.6519887 9.7228826 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 -- -936.0566 77.0850 127.1846 Red. masses -- 6.6537 3.9371 4.6146 Frc consts -- 3.4349 0.0138 0.0440 IR Inten -- 0.6448 0.0853 0.2470 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 -0.06 0.09 0.12 -0.01 0.05 0.04 0.05 2 6 0.23 0.07 0.24 0.16 0.06 -0.01 0.20 0.10 0.16 3 6 0.23 -0.07 0.24 -0.16 0.06 0.01 -0.20 0.10 -0.16 4 6 0.03 -0.11 -0.06 -0.09 0.12 0.01 -0.05 0.04 -0.05 5 1 -0.20 -0.05 -0.08 0.16 0.19 -0.01 0.05 0.01 0.08 6 1 -0.20 0.05 -0.08 -0.16 0.19 0.01 -0.05 0.01 -0.08 7 6 -0.01 0.00 0.00 0.03 -0.08 -0.08 0.12 0.06 0.12 8 1 -0.07 0.01 0.01 -0.09 -0.18 -0.11 0.22 0.23 0.17 9 1 0.03 -0.02 -0.06 0.09 -0.07 -0.25 0.17 -0.16 0.20 10 6 -0.01 0.00 0.00 -0.03 -0.08 0.08 -0.13 0.06 -0.12 11 1 -0.07 -0.01 0.01 0.09 -0.18 0.11 -0.22 0.23 -0.17 12 1 0.03 0.02 -0.06 -0.09 -0.07 0.24 -0.17 -0.16 -0.20 13 1 0.03 -0.02 0.00 -0.26 0.07 0.04 -0.18 0.09 -0.14 14 1 0.03 0.02 0.00 0.26 0.07 -0.04 0.18 0.09 0.14 15 6 -0.24 0.13 -0.22 0.05 0.07 -0.05 0.04 -0.12 0.08 16 1 0.28 -0.13 0.30 0.08 0.18 -0.15 -0.16 -0.12 -0.03 17 6 -0.24 -0.13 -0.22 -0.05 0.07 0.05 -0.04 -0.12 -0.08 18 1 0.28 0.13 0.30 -0.08 0.18 0.15 0.16 -0.12 0.03 19 8 0.00 -0.01 0.01 0.03 -0.06 -0.16 -0.01 -0.06 0.11 20 8 0.00 0.01 0.01 -0.03 -0.06 0.16 0.01 -0.06 -0.11 21 6 -0.02 0.00 0.01 0.00 -0.17 0.00 0.00 -0.02 0.00 22 1 -0.02 0.00 0.01 0.00 -0.15 0.00 0.00 -0.04 0.00 23 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 0.11 0.00 4 5 6 A A A Frequencies -- 158.6869 182.4322 203.9815 Red. masses -- 2.9489 2.2853 3.5199 Frc consts -- 0.0438 0.0448 0.0863 IR Inten -- 3.2249 0.0945 7.7997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.06 -0.05 0.07 -0.04 0.13 0.00 0.12 2 6 -0.05 0.00 -0.03 -0.05 0.01 -0.08 -0.01 0.00 0.07 3 6 -0.05 0.00 -0.03 0.05 0.01 0.08 -0.01 0.00 0.07 4 6 -0.14 0.00 -0.06 0.05 0.07 0.04 0.13 0.00 0.12 5 1 -0.20 0.00 -0.10 -0.12 0.09 -0.09 0.25 0.00 0.19 6 1 -0.20 0.00 -0.10 0.12 0.09 0.09 0.25 0.00 0.19 7 6 0.01 0.00 0.05 0.09 -0.01 0.10 -0.08 0.00 -0.02 8 1 0.09 0.00 0.05 0.39 0.13 0.14 -0.17 0.00 -0.02 9 1 -0.02 0.00 0.13 0.03 -0.17 0.40 -0.05 0.00 -0.10 10 6 0.01 0.00 0.05 -0.09 -0.01 -0.10 -0.08 0.00 -0.02 11 1 0.09 0.00 0.05 -0.39 0.13 -0.14 -0.16 0.00 -0.02 12 1 -0.02 0.00 0.13 -0.03 -0.17 -0.40 -0.05 0.00 -0.10 13 1 -0.05 0.00 -0.05 0.07 0.00 0.15 -0.04 0.01 0.09 14 1 -0.05 0.00 -0.05 -0.07 0.00 -0.15 -0.04 -0.01 0.09 15 6 -0.01 0.00 -0.09 -0.04 -0.02 -0.03 0.02 0.00 0.00 16 1 -0.04 0.00 -0.10 0.02 -0.04 0.01 0.08 0.00 0.02 17 6 -0.01 0.00 -0.09 0.04 -0.02 0.03 0.02 0.00 0.00 18 1 -0.04 0.00 -0.10 -0.02 -0.04 -0.01 0.08 0.00 0.02 19 8 0.05 0.01 0.00 -0.07 -0.02 -0.10 -0.10 0.01 -0.19 20 8 0.05 -0.01 0.00 0.07 -0.02 0.10 -0.10 -0.01 -0.19 21 6 0.22 0.00 0.21 0.00 -0.03 0.00 0.11 0.00 0.08 22 1 0.12 0.00 0.54 0.00 0.06 0.00 -0.01 0.00 0.47 23 1 0.56 0.00 0.16 0.00 -0.13 0.00 0.52 0.00 0.02 7 8 9 A A A Frequencies -- 224.7434 256.3807 359.3586 Red. masses -- 4.5007 4.4625 2.9000 Frc consts -- 0.1339 0.1728 0.2207 IR Inten -- 0.0086 6.4265 2.7737 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.04 0.00 -0.09 0.15 0.00 0.05 2 6 0.01 0.04 0.04 0.08 -0.01 -0.08 -0.11 -0.02 -0.06 3 6 -0.01 0.04 -0.04 0.08 0.01 -0.08 -0.11 0.02 -0.06 4 6 -0.02 0.00 -0.02 0.04 0.00 -0.09 0.15 0.00 0.05 5 1 0.05 -0.01 0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 6 1 -0.05 -0.01 -0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 7 6 -0.06 0.11 -0.08 0.22 0.00 0.08 0.01 0.00 0.10 8 1 -0.28 0.00 -0.10 0.39 0.00 0.08 0.21 0.01 0.09 9 1 -0.03 0.24 -0.29 0.15 0.00 0.26 -0.06 -0.01 0.30 10 6 0.06 0.11 0.08 0.22 0.00 0.08 0.01 0.00 0.10 11 1 0.28 0.01 0.10 0.39 0.00 0.08 0.21 -0.01 0.09 12 1 0.03 0.24 0.29 0.15 0.00 0.26 -0.06 0.01 0.30 13 1 0.06 0.04 -0.06 0.08 0.01 -0.12 -0.27 0.05 -0.14 14 1 -0.06 0.04 0.06 0.08 -0.01 -0.12 -0.27 -0.05 -0.14 15 6 -0.07 -0.17 0.01 -0.08 0.00 0.09 -0.10 0.01 -0.15 16 1 -0.13 -0.24 0.05 -0.06 0.01 0.09 -0.12 -0.01 -0.14 17 6 0.07 -0.17 -0.01 -0.08 0.00 0.09 -0.10 -0.01 -0.15 18 1 0.13 -0.24 -0.05 -0.06 -0.01 0.09 -0.12 0.01 -0.14 19 8 -0.24 -0.02 -0.12 -0.19 0.01 -0.06 0.03 -0.01 0.04 20 8 0.24 -0.02 0.12 -0.20 -0.01 -0.06 0.03 0.01 0.04 21 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 22 1 0.00 0.30 0.00 -0.16 0.00 0.29 0.02 0.00 -0.10 23 1 0.00 -0.07 0.00 0.11 0.00 0.06 -0.08 0.00 -0.01 10 11 12 A A A Frequencies -- 456.2370 527.1888 535.0076 Red. masses -- 2.5008 5.0136 4.4472 Frc consts -- 0.3067 0.8210 0.7500 IR Inten -- 0.5439 1.2022 1.6770 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 0.08 -0.02 0.14 0.17 0.13 -0.11 -0.06 2 6 -0.07 -0.02 -0.05 -0.11 0.03 0.10 0.00 -0.05 -0.08 3 6 0.07 -0.02 0.05 0.11 0.03 -0.10 0.00 -0.05 0.08 4 6 -0.19 0.02 -0.08 0.02 0.14 -0.17 -0.12 -0.11 0.06 5 1 0.56 0.08 0.25 0.12 0.04 0.30 0.28 -0.02 -0.01 6 1 -0.56 0.08 -0.25 -0.12 0.04 -0.30 -0.28 -0.02 0.01 7 6 0.00 0.03 0.01 -0.16 -0.18 0.12 0.06 0.09 -0.04 8 1 0.12 0.05 0.01 -0.19 -0.13 0.14 0.20 0.11 -0.03 9 1 -0.05 0.02 0.14 -0.19 -0.14 0.17 0.02 0.06 0.09 10 6 0.00 0.03 -0.01 0.16 -0.18 -0.12 -0.06 0.09 0.04 11 1 -0.12 0.05 -0.01 0.19 -0.13 -0.14 -0.20 0.11 0.03 12 1 0.05 0.02 -0.14 0.19 -0.14 -0.17 -0.02 0.06 -0.09 13 1 0.08 -0.01 0.02 0.06 0.01 0.08 0.17 -0.07 0.05 14 1 -0.07 -0.01 -0.02 -0.06 0.01 -0.08 -0.17 -0.07 -0.05 15 6 -0.09 -0.01 -0.08 0.12 -0.01 0.13 0.21 0.01 0.23 16 1 -0.02 -0.03 -0.01 0.14 -0.05 0.16 0.28 -0.05 0.29 17 6 0.09 -0.01 0.08 -0.12 -0.01 -0.13 -0.21 0.01 -0.23 18 1 0.02 -0.03 0.01 -0.14 -0.05 -0.16 -0.28 -0.05 -0.29 19 8 0.02 -0.02 0.03 -0.02 0.03 -0.05 -0.01 0.05 -0.08 20 8 -0.02 -0.02 -0.03 0.02 0.03 0.05 0.01 0.05 0.08 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 569.9105 695.6783 769.0827 Red. masses -- 5.8599 6.8219 1.2592 Frc consts -- 1.1214 1.9452 0.4388 IR Inten -- 3.3533 0.4101 16.3129 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 -0.04 0.34 -0.02 0.00 0.02 0.01 0.00 0.04 0.00 3 6 -0.04 -0.34 -0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 4 6 0.10 -0.02 -0.20 0.00 0.00 0.00 0.00 0.01 -0.01 5 1 0.10 -0.19 -0.05 0.03 -0.01 0.02 0.08 -0.02 0.04 6 1 0.10 0.19 -0.05 0.03 0.01 0.02 0.08 0.02 0.04 7 6 -0.15 0.04 0.12 -0.01 0.00 0.01 0.05 0.00 0.08 8 1 0.07 -0.04 0.08 -0.03 -0.01 0.00 -0.36 -0.26 -0.02 9 1 -0.13 -0.12 0.23 0.00 0.00 -0.02 0.09 0.25 -0.35 10 6 -0.15 -0.04 0.12 -0.01 0.00 0.01 0.05 0.00 0.08 11 1 0.07 0.04 0.08 -0.02 0.01 0.00 -0.36 0.26 -0.02 12 1 -0.13 0.12 0.23 0.00 0.00 -0.02 0.10 -0.25 -0.35 13 1 -0.03 -0.33 0.03 0.04 -0.03 0.05 0.05 -0.04 0.02 14 1 -0.03 0.33 0.03 0.04 0.03 0.05 0.05 0.04 0.02 15 6 0.06 0.00 0.09 0.14 0.03 -0.13 -0.01 -0.02 -0.02 16 1 0.12 0.02 0.10 -0.16 -0.32 0.08 -0.20 0.07 -0.20 17 6 0.06 0.00 0.09 0.14 -0.03 -0.13 -0.01 0.02 -0.02 18 1 0.12 -0.02 0.10 -0.16 0.32 0.08 -0.20 -0.07 -0.20 19 8 0.01 0.00 -0.01 0.00 0.37 0.00 -0.01 -0.01 0.00 20 8 0.01 0.00 -0.01 0.00 -0.37 0.00 -0.01 0.01 0.00 21 6 0.01 0.00 -0.01 -0.22 0.00 0.18 0.00 0.00 0.00 22 1 0.01 0.00 0.00 -0.22 0.00 0.12 0.00 0.00 0.00 23 1 0.02 0.00 -0.01 -0.43 0.00 0.22 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 778.1731 788.6982 824.0740 Red. masses -- 5.5394 1.1473 2.2535 Frc consts -- 1.9763 0.4205 0.9016 IR Inten -- 1.1546 50.1276 16.0459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 -0.06 -0.01 -0.01 0.02 -0.06 -0.12 2 6 -0.04 0.07 -0.02 0.02 0.02 0.01 -0.03 0.11 -0.03 3 6 0.04 0.07 0.02 0.02 -0.02 0.01 0.03 0.11 0.03 4 6 0.00 -0.04 0.06 -0.06 0.01 -0.01 -0.02 -0.06 0.12 5 1 0.10 -0.04 0.01 0.40 0.06 0.20 0.19 -0.02 -0.03 6 1 -0.10 -0.04 -0.01 0.40 -0.06 0.20 -0.19 -0.02 0.03 7 6 -0.05 -0.03 0.00 0.00 -0.01 -0.02 -0.09 -0.04 0.01 8 1 0.05 -0.04 0.00 0.11 0.07 0.01 0.11 -0.05 0.00 9 1 -0.09 -0.03 0.11 -0.01 -0.08 0.10 -0.15 -0.05 0.22 10 6 0.05 -0.03 0.00 0.00 0.01 -0.02 0.09 -0.04 -0.01 11 1 -0.05 -0.04 0.00 0.11 -0.07 0.01 -0.10 -0.05 0.00 12 1 0.09 -0.03 -0.11 -0.01 0.08 0.10 0.15 -0.05 -0.22 13 1 -0.27 0.13 -0.24 0.40 -0.09 0.25 -0.21 0.16 -0.19 14 1 0.27 0.13 0.23 0.40 0.09 0.25 0.22 0.16 0.19 15 6 -0.11 0.25 0.17 -0.02 -0.02 -0.03 0.08 -0.07 -0.04 16 1 -0.16 0.26 0.14 -0.11 0.01 -0.10 -0.26 0.10 -0.36 17 6 0.11 0.25 -0.17 -0.02 0.02 -0.03 -0.08 -0.07 0.04 18 1 0.16 0.26 -0.13 -0.11 -0.01 -0.10 0.26 0.10 0.36 19 8 -0.16 -0.14 0.09 -0.01 -0.01 0.01 0.01 0.03 -0.01 20 8 0.16 -0.14 -0.09 0.00 0.01 0.01 -0.01 0.03 0.01 21 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 23 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 860.7913 862.1385 931.7562 Red. masses -- 1.3649 1.1633 1.6622 Frc consts -- 0.5959 0.5094 0.8502 IR Inten -- 18.4310 14.0196 1.7914 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 -0.05 0.01 -0.03 -0.11 0.04 0.03 2 6 0.01 0.07 0.00 -0.03 -0.03 -0.02 -0.01 -0.08 -0.01 3 6 -0.01 0.08 -0.01 -0.03 0.02 -0.02 0.01 -0.08 0.01 4 6 -0.01 -0.04 0.04 -0.04 -0.01 -0.04 0.11 0.04 -0.03 5 1 0.04 -0.05 -0.01 0.35 0.05 0.15 0.26 0.07 0.21 6 1 0.01 -0.06 0.03 0.35 -0.05 0.15 -0.26 0.07 -0.21 7 6 -0.02 -0.02 0.02 0.02 -0.01 0.01 0.02 0.03 -0.06 8 1 -0.02 -0.03 0.01 -0.08 -0.11 -0.03 0.16 0.07 -0.05 9 1 -0.01 -0.04 0.02 -0.01 0.14 -0.08 -0.04 0.06 0.08 10 6 0.02 -0.02 -0.01 0.02 0.01 0.02 -0.02 0.03 0.06 11 1 0.01 -0.01 -0.02 -0.08 0.12 -0.03 -0.16 0.07 0.05 12 1 0.01 -0.07 -0.04 -0.01 -0.14 -0.08 0.04 0.06 -0.08 13 1 -0.19 0.11 -0.15 -0.08 0.03 -0.10 -0.49 0.03 -0.27 14 1 0.17 0.10 0.13 -0.11 -0.05 -0.11 0.48 0.03 0.26 15 6 -0.06 -0.01 -0.02 0.00 0.03 0.02 0.01 -0.02 0.01 16 1 0.43 -0.27 0.45 0.32 -0.14 0.33 0.04 -0.01 0.02 17 6 0.06 -0.01 0.03 -0.01 -0.02 0.01 -0.01 -0.02 -0.01 18 1 -0.37 -0.24 -0.40 0.38 0.18 0.39 -0.04 -0.01 -0.02 19 8 0.03 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.01 20 8 -0.03 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.01 21 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 -0.06 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 945.5538 958.4780 970.0095 Red. masses -- 1.4367 1.4857 2.0523 Frc consts -- 0.7568 0.8042 1.1378 IR Inten -- 0.0781 0.0000 56.5031 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.01 -0.10 -0.02 -0.06 0.00 0.00 0.01 2 6 -0.03 -0.06 -0.05 0.00 0.04 0.01 0.00 0.00 0.00 3 6 -0.03 0.06 -0.05 0.00 0.04 -0.01 0.00 0.00 0.00 4 6 0.07 0.01 -0.01 0.10 -0.02 0.06 0.00 0.00 -0.01 5 1 -0.24 -0.01 -0.18 0.50 0.01 0.25 -0.01 0.00 0.00 6 1 -0.24 0.01 -0.18 -0.50 0.01 -0.25 0.01 0.00 0.00 7 6 -0.04 -0.06 0.05 0.05 -0.01 0.05 0.00 0.00 -0.01 8 1 -0.05 -0.16 0.00 -0.18 -0.05 0.03 0.04 -0.01 -0.02 9 1 -0.08 0.08 0.03 0.14 -0.04 -0.20 -0.02 0.01 0.02 10 6 -0.04 0.06 0.05 -0.05 -0.01 -0.05 0.00 0.00 0.01 11 1 -0.05 0.16 0.00 0.18 -0.05 -0.03 -0.04 -0.01 0.02 12 1 -0.08 -0.08 0.03 -0.14 -0.04 0.20 0.02 0.01 -0.02 13 1 0.46 -0.05 0.22 0.22 -0.02 0.16 -0.03 0.01 -0.03 14 1 0.46 0.05 0.22 -0.22 -0.02 -0.16 0.03 0.01 0.03 15 6 -0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.04 -0.01 0.02 16 1 0.12 -0.17 0.20 -0.02 -0.01 0.01 -0.39 -0.30 0.14 17 6 -0.01 0.01 -0.02 0.01 0.01 0.00 0.04 -0.01 -0.02 18 1 0.12 0.17 0.20 0.02 -0.01 -0.01 0.39 -0.30 -0.14 19 8 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 0.12 0.00 20 8 -0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.12 0.00 21 6 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.22 0.00 22 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.63 0.00 23 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.04 0.00 25 26 27 A A A Frequencies -- 992.4037 997.4141 1006.3312 Red. masses -- 1.4931 2.3959 1.6743 Frc consts -- 0.8664 1.4043 0.9990 IR Inten -- 0.7635 4.0069 0.6897 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.04 0.05 0.01 -0.03 2 6 -0.01 0.01 0.00 -0.10 0.07 0.02 -0.03 -0.06 -0.05 3 6 -0.01 -0.01 0.00 -0.10 -0.07 0.02 0.03 -0.06 0.05 4 6 0.00 0.00 0.00 0.01 0.02 0.04 -0.05 0.01 0.03 5 1 -0.02 -0.01 0.01 -0.17 -0.13 0.03 -0.02 0.18 -0.17 6 1 -0.02 0.01 0.01 -0.17 0.13 0.03 0.01 0.18 0.17 7 6 0.01 0.02 -0.01 0.11 0.15 -0.08 0.01 0.01 0.14 8 1 0.01 0.02 -0.01 0.08 0.12 -0.06 -0.42 0.12 0.16 9 1 0.01 0.02 -0.01 0.04 0.22 -0.06 0.08 0.12 -0.20 10 6 0.01 -0.02 -0.01 0.11 -0.15 -0.08 -0.01 0.01 -0.14 11 1 0.01 -0.02 -0.01 0.07 -0.12 -0.06 0.42 0.12 -0.16 12 1 0.01 -0.02 -0.01 0.04 -0.22 -0.06 -0.08 0.12 0.20 13 1 -0.01 -0.01 0.05 -0.03 -0.13 0.44 -0.33 0.02 -0.13 14 1 -0.01 0.01 0.05 -0.03 0.13 0.44 0.33 0.02 0.13 15 6 0.02 0.00 -0.01 -0.01 -0.02 -0.04 0.02 -0.01 0.00 16 1 -0.02 -0.07 0.04 0.08 -0.20 0.18 -0.01 0.01 -0.03 17 6 0.02 0.00 -0.01 -0.01 0.02 -0.04 -0.02 -0.01 0.00 18 1 -0.02 0.07 0.04 0.08 0.20 0.18 0.01 0.01 0.03 19 8 0.02 0.00 0.05 -0.03 -0.02 0.01 -0.01 0.01 0.00 20 8 0.02 0.00 0.05 -0.03 0.02 0.01 0.01 0.01 0.00 21 6 -0.12 0.00 -0.14 0.05 0.00 0.01 0.00 -0.01 0.00 22 1 -0.31 0.00 0.64 0.08 0.00 -0.14 0.00 -0.04 0.00 23 1 0.63 0.00 -0.19 -0.12 0.00 0.03 0.00 0.05 0.00 28 29 30 A A A Frequencies -- 1036.7730 1043.7003 1049.3987 Red. masses -- 1.1221 1.7906 2.1144 Frc consts -- 0.7106 1.1492 1.3719 IR Inten -- 4.8399 35.4702 12.8463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 0.06 2 6 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.13 0.08 -0.03 3 6 0.01 0.00 0.00 -0.03 0.00 0.00 0.13 0.08 0.03 4 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.06 5 1 -0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.19 -0.29 0.13 6 1 0.01 0.00 0.00 -0.04 0.02 -0.01 0.19 -0.29 -0.13 7 6 0.01 0.00 0.00 0.01 0.01 -0.01 0.13 -0.01 -0.01 8 1 -0.01 -0.01 0.00 0.02 -0.04 -0.03 0.01 -0.27 -0.10 9 1 0.01 0.00 -0.02 -0.04 0.11 0.01 0.22 -0.11 -0.25 10 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.13 -0.01 0.01 11 1 0.01 -0.01 0.00 0.02 0.04 -0.03 -0.01 -0.27 0.10 12 1 -0.01 0.00 0.02 -0.04 -0.11 0.01 -0.22 -0.11 0.25 13 1 -0.03 0.01 -0.03 0.09 -0.03 0.11 -0.14 0.12 -0.19 14 1 0.03 0.01 0.03 0.09 0.03 0.11 0.14 0.12 0.19 15 6 -0.02 0.00 0.03 0.00 0.03 -0.01 0.00 -0.02 0.04 16 1 -0.17 -0.09 0.04 0.40 0.42 -0.21 -0.11 0.04 -0.08 17 6 0.02 0.00 -0.03 0.00 -0.03 -0.01 0.00 -0.02 -0.04 18 1 0.17 -0.09 -0.04 0.41 -0.42 -0.22 0.11 0.04 0.08 19 8 0.04 0.02 0.01 0.05 -0.05 -0.03 0.02 -0.01 -0.03 20 8 -0.04 0.02 -0.01 0.05 0.05 -0.03 -0.02 -0.01 0.03 21 6 0.00 -0.02 0.00 -0.18 0.00 0.14 0.00 0.05 0.00 22 1 0.00 0.56 0.00 -0.15 0.00 0.15 0.00 -0.14 0.00 23 1 0.00 -0.77 0.00 -0.13 0.00 0.11 0.00 0.10 0.00 31 32 33 A A A Frequencies -- 1064.7076 1091.6419 1111.7305 Red. masses -- 3.9913 2.7107 1.7729 Frc consts -- 2.6658 1.9032 1.2910 IR Inten -- 0.2492 21.4305 15.6104 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.00 -0.03 -0.02 0.02 -0.07 -0.08 2 6 -0.04 0.02 -0.01 0.03 -0.01 -0.01 0.01 -0.08 -0.01 3 6 0.04 0.02 0.01 0.03 0.01 -0.01 0.01 0.08 -0.01 4 6 -0.01 0.00 -0.03 0.00 0.03 -0.02 0.02 0.07 -0.08 5 1 -0.08 -0.14 0.08 0.04 0.01 -0.03 0.07 -0.02 -0.08 6 1 0.08 -0.14 -0.08 0.04 -0.01 -0.03 0.07 0.02 -0.08 7 6 0.05 0.00 -0.02 -0.02 0.00 0.04 -0.02 0.06 0.06 8 1 0.03 -0.08 -0.04 -0.15 0.21 0.12 -0.26 0.34 0.17 9 1 0.08 -0.07 -0.07 0.18 -0.34 -0.13 0.12 -0.20 -0.07 10 6 -0.05 0.00 0.02 -0.02 0.00 0.04 -0.02 -0.06 0.06 11 1 -0.03 -0.08 0.04 -0.15 -0.21 0.12 -0.26 -0.34 0.17 12 1 -0.08 -0.07 0.07 0.18 0.34 -0.13 0.12 0.20 -0.07 13 1 -0.06 0.03 -0.02 -0.13 0.03 0.02 -0.15 0.06 0.37 14 1 0.06 0.03 0.02 -0.13 -0.03 0.02 -0.14 -0.06 0.37 15 6 0.18 0.02 -0.18 0.13 -0.03 -0.11 -0.06 0.01 0.04 16 1 0.38 -0.09 0.09 -0.04 -0.34 0.11 0.09 0.13 -0.01 17 6 -0.18 0.02 0.18 0.13 0.03 -0.11 -0.06 -0.01 0.04 18 1 -0.38 -0.09 -0.09 -0.04 0.34 0.11 0.09 -0.13 -0.01 19 8 -0.13 0.05 0.11 -0.06 -0.14 0.02 0.03 0.05 -0.01 20 8 0.13 0.05 -0.11 -0.06 0.14 0.02 0.03 -0.05 -0.01 21 6 0.00 -0.21 0.00 -0.10 0.00 0.10 0.02 0.00 -0.02 22 1 0.00 0.56 0.00 -0.09 0.00 0.10 0.02 0.00 -0.03 23 1 0.00 -0.03 0.00 -0.22 0.00 0.10 0.07 0.00 -0.03 34 35 36 A A A Frequencies -- 1140.7003 1141.6763 1167.4061 Red. masses -- 1.3704 1.1135 2.5709 Frc consts -- 1.0506 0.8551 2.0644 IR Inten -- 4.6021 1.6785 184.5808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 0.02 0.01 2 6 0.07 -0.05 0.02 0.02 0.00 0.01 -0.01 0.01 -0.01 3 6 0.07 0.05 0.02 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 4 6 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 -0.02 0.01 5 1 0.08 0.11 -0.09 0.00 -0.02 0.01 -0.01 0.06 -0.03 6 1 0.08 -0.11 -0.09 0.00 -0.01 -0.01 -0.01 -0.06 -0.03 7 6 -0.05 0.04 0.00 0.03 0.00 0.06 0.01 0.02 0.00 8 1 0.13 -0.26 -0.11 0.09 -0.41 -0.11 -0.05 0.06 0.02 9 1 -0.23 0.33 0.21 -0.18 0.50 0.11 0.00 0.00 0.03 10 6 -0.05 -0.04 0.00 -0.03 0.00 -0.06 0.01 -0.02 0.00 11 1 0.13 0.25 -0.11 -0.09 -0.42 0.11 -0.05 -0.06 0.02 12 1 -0.23 -0.33 0.21 0.18 0.50 -0.11 0.00 0.00 0.03 13 1 -0.25 0.06 0.26 -0.05 -0.01 0.07 0.06 -0.01 -0.07 14 1 -0.25 -0.06 0.26 0.05 -0.01 -0.08 0.06 0.01 -0.07 15 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 0.07 16 1 -0.15 -0.06 -0.03 0.01 -0.01 0.02 -0.47 -0.38 0.22 17 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 0.07 18 1 -0.15 0.06 -0.03 -0.01 -0.01 -0.02 -0.47 0.38 0.22 19 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.14 -0.04 -0.11 20 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.14 0.04 -0.11 21 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.13 0.00 0.10 22 1 -0.01 0.00 0.01 0.00 0.01 0.00 -0.03 0.00 -0.07 23 1 -0.03 0.00 0.01 0.00 0.01 0.00 0.07 0.00 0.04 37 38 39 A A A Frequencies -- 1173.5462 1190.3378 1192.2746 Red. masses -- 1.2153 1.0331 1.3284 Frc consts -- 0.9862 0.8625 1.1125 IR Inten -- 3.9957 0.0076 3.4724 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.03 -0.03 0.01 0.01 -0.02 0.00 0.01 0.00 3 6 0.00 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.01 0.00 4 6 0.00 -0.04 0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 5 1 0.07 0.61 -0.30 -0.05 -0.31 0.16 -0.01 -0.06 0.03 6 1 0.07 -0.61 -0.30 0.05 -0.31 -0.16 0.01 -0.06 -0.03 7 6 -0.01 0.06 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 -0.03 0.18 0.06 -0.01 0.00 0.00 9 1 0.05 -0.05 -0.05 -0.03 0.06 -0.01 -0.01 0.01 0.01 10 6 -0.01 -0.06 0.02 0.02 0.01 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.03 0.18 -0.06 0.01 0.00 0.00 12 1 0.05 0.05 -0.05 0.03 0.06 0.01 0.01 0.01 -0.01 13 1 0.04 -0.04 -0.02 -0.30 0.00 0.49 -0.04 0.01 0.05 14 1 0.04 0.04 -0.02 0.30 0.00 -0.49 0.04 0.01 -0.05 15 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.05 -0.06 0.04 16 1 0.07 0.03 0.00 -0.06 -0.03 0.01 0.37 0.39 -0.20 17 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.05 -0.06 -0.04 18 1 0.07 -0.03 0.00 0.06 -0.03 -0.01 -0.37 0.39 0.20 19 8 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.03 0.05 0.03 20 8 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.03 0.05 -0.03 21 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.04 0.00 22 1 0.01 0.00 -0.01 0.00 0.02 0.00 0.00 -0.35 0.00 23 1 0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.42 0.00 40 41 42 A A A Frequencies -- 1201.4199 1269.9907 1276.9456 Red. masses -- 1.1077 1.1119 1.5411 Frc consts -- 0.9420 1.0566 1.4805 IR Inten -- 1.8898 15.8617 4.4428 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.03 -0.02 3 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.02 0.03 -0.02 4 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.15 0.10 6 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.15 0.10 7 6 0.00 0.04 0.00 0.04 0.04 -0.04 -0.01 0.15 0.00 8 1 -0.24 0.37 0.14 -0.46 -0.18 -0.07 -0.24 -0.34 -0.14 9 1 -0.19 0.34 0.17 -0.07 -0.21 0.44 0.02 -0.30 0.28 10 6 0.00 -0.04 0.00 -0.04 0.04 0.04 -0.01 -0.15 0.00 11 1 -0.23 -0.37 0.14 0.46 -0.18 0.07 -0.24 0.34 -0.14 12 1 -0.19 -0.34 0.17 0.07 -0.21 -0.44 0.02 0.30 0.27 13 1 0.19 0.01 -0.24 -0.04 -0.01 0.06 0.18 0.02 -0.20 14 1 0.19 -0.01 -0.24 0.04 -0.01 -0.06 0.18 -0.02 -0.20 15 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 0.00 -0.03 -0.02 -0.01 0.00 0.04 0.01 0.00 17 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.00 -0.03 0.02 -0.01 0.00 0.04 -0.01 0.00 19 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 0.09 23 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 43 44 45 A A A Frequencies -- 1285.3426 1287.3980 1301.8324 Red. masses -- 1.4489 1.1223 1.5250 Frc consts -- 1.4103 1.0959 1.5228 IR Inten -- 39.2000 2.5337 9.8497 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 0.03 -0.01 2 6 0.03 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.03 3 6 0.03 0.03 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.03 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.01 5 1 -0.02 -0.14 0.08 0.01 0.02 -0.01 -0.03 -0.19 0.11 6 1 -0.02 0.13 0.08 0.01 -0.02 -0.01 0.03 -0.19 -0.11 7 6 -0.08 0.09 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.45 0.09 0.01 0.02 0.02 0.01 -0.06 0.06 0.03 9 1 0.09 0.15 -0.40 0.00 0.02 -0.03 -0.04 0.06 0.04 10 6 -0.08 -0.09 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 0.45 -0.09 0.01 0.02 -0.02 0.01 0.06 0.06 -0.03 12 1 0.09 -0.15 -0.40 0.00 -0.02 -0.03 0.04 0.06 -0.04 13 1 0.15 0.02 -0.17 -0.02 0.00 0.03 0.08 0.00 -0.14 14 1 0.15 -0.02 -0.17 -0.02 0.00 0.03 -0.08 0.00 0.14 15 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.06 -0.05 0.04 16 1 0.01 0.00 0.01 -0.04 -0.02 0.02 0.10 0.14 -0.08 17 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.06 -0.05 -0.04 18 1 0.01 0.00 0.01 -0.04 0.02 0.02 -0.11 0.13 0.08 19 8 0.00 0.00 0.00 0.02 -0.01 -0.02 0.05 0.03 -0.03 20 8 0.00 0.00 0.00 0.02 0.01 -0.02 -0.05 0.03 0.03 21 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 -0.13 0.00 22 1 0.00 0.00 0.01 -0.17 0.00 0.67 0.00 0.60 0.00 23 1 -0.01 0.00 0.00 -0.71 0.00 0.07 0.00 0.58 0.00 46 47 48 A A A Frequencies -- 1305.4226 1345.4739 1394.4522 Red. masses -- 1.3634 1.8490 4.6160 Frc consts -- 1.3689 1.9721 5.2884 IR Inten -- 2.3027 17.2340 35.7129 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.00 0.03 -0.01 0.03 0.18 -0.07 2 6 0.05 -0.02 -0.06 0.05 -0.05 -0.05 -0.12 -0.08 0.04 3 6 -0.05 -0.02 0.06 -0.05 -0.05 0.05 -0.12 0.08 0.04 4 6 -0.01 0.06 0.03 0.00 0.03 0.01 0.03 -0.18 -0.07 5 1 -0.06 -0.40 0.23 -0.02 -0.19 0.11 0.06 0.03 0.03 6 1 0.06 -0.40 -0.23 0.02 -0.19 -0.11 0.06 -0.03 0.03 7 6 0.00 -0.03 0.01 -0.11 0.11 0.09 0.02 0.02 0.00 8 1 -0.12 0.14 0.07 0.15 -0.42 -0.15 0.09 -0.10 -0.04 9 1 -0.08 0.14 0.08 0.17 -0.38 -0.10 0.13 -0.18 -0.13 10 6 0.00 -0.03 -0.01 0.11 0.11 -0.09 0.02 -0.02 0.00 11 1 0.12 0.14 -0.07 -0.15 -0.42 0.15 0.09 0.10 -0.04 12 1 0.08 0.14 -0.08 -0.17 -0.38 0.10 0.13 0.18 -0.13 13 1 0.20 -0.01 -0.31 -0.03 -0.03 0.00 0.09 0.01 0.21 14 1 -0.20 -0.01 0.31 0.03 -0.03 0.00 0.09 -0.01 0.21 15 6 0.03 0.02 -0.02 0.00 0.00 0.00 0.09 0.30 0.03 16 1 -0.06 -0.07 0.04 -0.01 -0.01 0.01 -0.42 0.10 -0.01 17 6 -0.03 0.02 0.02 0.00 0.00 0.00 0.09 -0.30 0.03 18 1 0.06 -0.07 -0.04 0.01 -0.01 -0.01 -0.42 -0.10 -0.01 19 8 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 20 8 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 21 6 0.00 0.05 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 22 1 0.00 -0.24 0.00 0.00 -0.01 0.00 0.03 0.00 -0.03 23 1 0.00 -0.23 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 49 50 51 A A A Frequencies -- 1441.6537 1557.3663 1607.2099 Red. masses -- 3.4407 8.7826 7.9794 Frc consts -- 4.2132 12.5503 12.1442 IR Inten -- 1.2875 17.1117 5.9551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.21 0.09 -0.06 -0.34 0.18 -0.12 -0.19 0.33 2 6 0.12 0.02 -0.20 0.11 0.13 -0.19 0.16 0.15 -0.33 3 6 0.12 -0.02 -0.20 0.11 -0.13 -0.19 -0.16 0.15 0.33 4 6 -0.04 -0.21 0.09 -0.06 0.34 0.18 0.12 -0.19 -0.33 5 1 -0.11 -0.20 0.29 -0.07 -0.05 0.02 -0.03 0.32 -0.05 6 1 -0.11 0.20 0.29 -0.07 0.05 0.02 0.03 0.32 0.05 7 6 -0.03 -0.01 0.03 -0.02 -0.02 0.01 -0.04 -0.01 0.04 8 1 -0.14 0.13 0.07 -0.12 0.11 0.04 -0.16 0.10 0.04 9 1 -0.06 0.09 0.06 -0.07 0.10 0.08 -0.03 0.05 0.06 10 6 -0.03 0.01 0.03 -0.02 0.02 0.01 0.04 -0.01 -0.04 11 1 -0.14 -0.13 0.07 -0.12 -0.11 0.04 0.16 0.10 -0.04 12 1 -0.06 -0.09 0.06 -0.07 -0.10 0.08 0.03 0.05 -0.06 13 1 -0.23 -0.06 0.38 0.05 -0.09 -0.09 0.09 0.14 -0.06 14 1 -0.23 0.05 0.38 0.05 0.09 -0.09 -0.09 0.14 0.06 15 6 -0.01 -0.01 0.00 -0.01 0.36 -0.02 0.02 -0.01 0.00 16 1 0.04 0.00 0.01 -0.11 0.09 0.22 -0.05 0.01 -0.04 17 6 -0.01 0.01 0.00 -0.01 -0.36 -0.02 -0.02 -0.01 0.00 18 1 0.04 0.00 0.01 -0.11 -0.09 0.22 0.05 0.01 0.04 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2040 2661.2384 2675.5189 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5040 25.0328 69.6833 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 8 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 0.42 9 1 -0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 0.19 0.16 10 6 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 11 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 0.17 0.42 12 1 0.48 -0.18 0.16 0.00 0.00 0.00 0.48 -0.19 0.17 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.61 0.00 -0.15 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.08 0.00 -0.77 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4878 2737.0330 2738.5956 Red. masses -- 1.0403 1.0584 1.0651 Frc consts -- 4.4667 4.6714 4.7063 IR Inten -- 28.9477 1.0277 25.7206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.04 0.01 3 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 5 1 0.00 0.00 0.01 0.03 -0.04 -0.06 0.06 -0.07 -0.11 6 1 0.00 0.00 0.01 -0.03 -0.04 0.06 -0.06 -0.07 0.11 7 6 0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 -0.02 0.01 8 1 0.00 0.00 -0.01 0.03 -0.16 0.43 -0.02 0.09 -0.25 9 1 0.00 0.00 0.00 -0.35 -0.13 -0.15 0.19 0.07 0.08 10 6 0.00 0.00 0.00 -0.02 0.02 0.02 0.01 -0.02 -0.01 11 1 0.00 0.00 -0.01 -0.03 -0.15 -0.43 0.02 0.10 0.27 12 1 0.00 0.00 0.00 0.35 -0.13 0.15 -0.21 0.07 -0.09 13 1 0.00 0.00 0.00 0.05 0.32 0.03 0.07 0.51 0.05 14 1 0.00 0.00 0.00 -0.05 0.33 -0.04 -0.08 0.52 -0.06 15 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 16 1 0.01 -0.01 -0.02 0.04 -0.08 -0.08 0.09 -0.18 -0.18 17 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 18 1 0.01 0.01 -0.02 -0.04 -0.08 0.08 -0.09 -0.18 0.18 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.73 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.10 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7426 2742.8097 2748.2394 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6278 4.7458 4.7803 IR Inten -- 39.2812 9.7027 204.8757 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.05 -0.01 0.00 -0.02 0.00 3 6 0.01 0.01 0.00 0.00 -0.05 -0.01 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.06 0.07 0.11 0.02 -0.02 -0.03 6 1 0.00 0.00 0.00 -0.06 -0.08 0.11 -0.02 -0.02 0.03 7 6 0.03 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 0.04 -0.18 0.49 0.01 -0.04 0.12 0.00 0.01 -0.04 9 1 -0.39 -0.14 -0.17 -0.08 -0.03 -0.04 0.02 0.01 0.01 10 6 0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 0.04 0.17 0.48 0.01 0.04 0.12 0.00 0.01 0.04 12 1 -0.39 0.14 -0.16 -0.08 0.03 -0.04 -0.02 0.01 -0.01 13 1 -0.03 -0.18 -0.02 0.09 0.63 0.07 0.04 0.28 0.03 14 1 -0.02 0.15 -0.02 0.09 -0.63 0.07 -0.04 0.29 -0.03 15 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.04 -0.03 16 1 0.00 0.00 0.00 0.07 -0.13 -0.14 -0.20 0.42 0.43 17 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.04 0.03 18 1 0.01 0.01 -0.01 0.06 0.13 -0.13 0.21 0.43 -0.44 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2754.8538 2758.5175 2769.1162 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.1386 65.8310 57.1014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 -0.03 -0.04 0.02 -0.02 -0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.01 0.00 -0.01 -0.02 -0.03 0.04 0.02 0.02 -0.04 5 1 -0.08 0.09 0.14 -0.28 0.34 0.52 -0.28 0.33 0.51 6 1 -0.08 -0.09 0.14 0.28 0.34 -0.52 -0.28 -0.33 0.50 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 9 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 12 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 13 1 0.02 0.15 0.02 0.02 0.17 0.02 -0.03 -0.18 -0.02 14 1 0.02 -0.15 0.02 -0.02 0.17 -0.02 -0.03 0.18 -0.02 15 6 0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 16 1 -0.21 0.44 0.45 0.01 -0.02 -0.02 0.04 -0.09 -0.09 17 6 0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 18 1 -0.21 -0.43 0.45 -0.01 -0.02 0.02 0.04 0.09 -0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.929841668.756311815.00681 X 0.99938 0.00001 -0.03515 Y -0.00002 1.00000 -0.00008 Z 0.03515 0.00008 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95333 1.08149 0.99434 1 imaginary frequencies ignored. Zero-point vibrational energy 469023.1 (Joules/Mol) 112.09921 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.91 182.99 228.31 262.48 293.48 (Kelvin) 323.36 368.87 517.04 656.42 758.51 769.76 819.97 1000.92 1106.54 1119.62 1134.76 1185.66 1238.49 1240.42 1340.59 1360.44 1379.03 1395.63 1427.85 1435.05 1447.88 1491.68 1501.65 1509.85 1531.87 1570.63 1599.53 1641.21 1642.62 1679.63 1688.47 1712.63 1715.42 1728.57 1827.23 1837.24 1849.32 1852.28 1873.04 1878.21 1935.83 2006.30 2074.22 2240.70 2312.41 3817.36 3828.92 3849.47 3883.96 3937.98 3940.22 3940.43 3946.29 3954.10 3963.62 3968.89 3984.14 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189104 Thermal correction to Gibbs Free Energy= 0.144096 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182006 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.657 94.727 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.343 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.565 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.594 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.525686D-66 -66.279274 -152.613668 Total V=0 0.776101D+16 15.889918 36.587889 Vib (Bot) 0.119082D-79 -79.924155 -184.032167 Vib (Bot) 1 0.267283D+01 0.426971 0.983137 Vib (Bot) 2 0.160403D+01 0.205212 0.472518 Vib (Bot) 3 0.127450D+01 0.105341 0.242556 Vib (Bot) 4 0.110003D+01 0.041405 0.095339 Vib (Bot) 5 0.976016D+00 -0.010543 -0.024276 Vib (Bot) 6 0.878366D+00 -0.056325 -0.129692 Vib (Bot) 7 0.758932D+00 -0.119797 -0.275843 Vib (Bot) 8 0.510267D+00 -0.292202 -0.672821 Vib (Bot) 9 0.373964D+00 -0.427170 -0.983595 Vib (Bot) 10 0.304156D+00 -0.516904 -1.190216 Vib (Bot) 11 0.297532D+00 -0.526466 -1.212233 Vib (Bot) 12 0.270076D+00 -0.568514 -1.309053 Vib (V=0) 0.175808D+03 2.245037 5.169390 Vib (V=0) 1 0.321919D+01 0.507747 1.169131 Vib (V=0) 2 0.218015D+01 0.338487 0.779394 Vib (V=0) 3 0.186907D+01 0.271626 0.625442 Vib (V=0) 4 0.170833D+01 0.232573 0.535518 Vib (V=0) 5 0.159663D+01 0.203206 0.467898 Vib (V=0) 6 0.151071D+01 0.179180 0.412577 Vib (V=0) 7 0.140883D+01 0.148860 0.342762 Vib (V=0) 8 0.121440D+01 0.084363 0.194253 Vib (V=0) 9 0.112438D+01 0.050913 0.117231 Vib (V=0) 10 0.108524D+01 0.035527 0.081805 Vib (V=0) 11 0.108183D+01 0.034159 0.078653 Vib (V=0) 12 0.106828D+01 0.028685 0.066049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598827D+06 5.777301 13.302728 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003229 0.000033146 -0.000006187 2 6 0.000001208 -0.000001780 -0.000000860 3 6 -0.000013576 0.000000850 -0.000013974 4 6 -0.000006590 -0.000025537 -0.000001167 5 1 0.000001535 0.000000648 0.000001521 6 1 0.000001854 -0.000000934 0.000001260 7 6 0.000000909 0.000000878 0.000003260 8 1 0.000002244 0.000000420 0.000000153 9 1 -0.000000492 -0.000000864 0.000002520 10 6 0.000007345 0.000000351 0.000000746 11 1 -0.000004876 0.000001219 -0.000001860 12 1 0.000001737 -0.000000477 -0.000003880 13 1 0.000003560 -0.000003174 0.000003582 14 1 -0.000000544 -0.000001723 0.000000171 15 6 0.000010345 0.000008357 0.000014218 16 1 0.000007131 -0.000001807 0.000000899 17 6 -0.000000318 -0.000003795 0.000007727 18 1 -0.000002263 -0.000000459 -0.000001916 19 8 -0.000011108 -0.000000408 0.000000101 20 8 0.000000107 -0.000002513 -0.000003113 21 6 -0.000001547 -0.000002418 -0.000003432 22 1 -0.000000361 0.000000047 0.000000533 23 1 0.000000471 -0.000000028 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033146 RMS 0.000006685 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025069 RMS 0.000002658 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08306 0.00089 0.00187 0.00316 0.00491 Eigenvalues --- 0.00728 0.00934 0.00962 0.01165 0.01357 Eigenvalues --- 0.01615 0.01669 0.01840 0.01920 0.02235 Eigenvalues --- 0.02450 0.02663 0.02709 0.02980 0.03100 Eigenvalues --- 0.03493 0.04362 0.04844 0.04964 0.05101 Eigenvalues --- 0.05181 0.05633 0.05701 0.06459 0.06728 Eigenvalues --- 0.07133 0.07468 0.08532 0.08930 0.09795 Eigenvalues --- 0.10226 0.10383 0.10814 0.12704 0.18944 Eigenvalues --- 0.21059 0.21955 0.22515 0.23479 0.23880 Eigenvalues --- 0.24785 0.25146 0.25175 0.26386 0.26528 Eigenvalues --- 0.26808 0.27564 0.28173 0.29425 0.30625 Eigenvalues --- 0.31881 0.32375 0.33749 0.35919 0.41912 Eigenvalues --- 0.48623 0.50810 0.57491 Eigenvectors required to have negative eigenvalues: R6 R11 D83 R12 D77 1 -0.52489 -0.48978 0.19379 -0.18579 0.18278 D81 D90 R7 D79 R21 1 -0.17286 -0.17264 -0.16276 -0.15858 0.15576 Angle between quadratic step and forces= 75.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027832 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62366 -0.00001 0.00000 -0.00006 -0.00006 2.62360 R2 2.66056 0.00003 0.00000 0.00007 0.00007 2.66063 R3 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R4 2.85371 0.00000 0.00000 -0.00003 -0.00003 2.85367 R5 2.05836 0.00000 0.00000 -0.00002 -0.00002 2.05833 R6 4.04715 0.00000 0.00000 0.00070 0.00070 4.04785 R7 4.45854 0.00000 0.00000 0.00019 0.00019 4.45873 R8 2.62358 0.00000 0.00000 0.00002 0.00002 2.62360 R9 2.85363 0.00001 0.00000 0.00005 0.00005 2.85367 R10 2.05831 0.00000 0.00000 0.00003 0.00003 2.05833 R11 4.04856 0.00000 0.00000 -0.00071 -0.00071 4.04785 R12 4.45929 -0.00001 0.00000 -0.00056 -0.00056 4.45873 R13 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R14 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 R15 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 R16 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R17 2.08944 0.00000 0.00000 0.00002 0.00002 2.08945 R18 2.10005 0.00000 0.00000 -0.00002 -0.00002 2.10003 R19 4.40287 0.00000 0.00000 -0.00134 -0.00134 4.40153 R20 2.02808 0.00000 0.00000 0.00004 0.00004 2.02812 R21 2.64442 0.00000 0.00000 -0.00002 -0.00002 2.64440 R22 2.66720 0.00001 0.00000 0.00007 0.00007 2.66726 R23 2.02814 0.00000 0.00000 -0.00002 -0.00002 2.02812 R24 2.66732 0.00000 0.00000 -0.00006 -0.00006 2.66726 R25 2.74593 0.00000 0.00000 -0.00003 -0.00003 2.74589 R26 2.74587 0.00000 0.00000 0.00003 0.00003 2.74589 R27 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R28 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.06025 0.00000 0.00000 -0.00001 -0.00001 2.06025 A2 2.10987 0.00000 0.00000 0.00004 0.00004 2.10991 A3 2.09698 0.00000 0.00000 -0.00002 -0.00002 2.09696 A4 2.09452 0.00000 0.00000 -0.00003 -0.00003 2.09450 A5 2.09650 0.00000 0.00000 0.00006 0.00006 2.09655 A6 1.70244 0.00000 0.00000 -0.00017 -0.00017 1.70227 A7 2.16479 0.00000 0.00000 -0.00019 -0.00019 2.16459 A8 2.01599 0.00000 0.00000 0.00004 0.00004 2.01603 A9 1.66227 0.00000 0.00000 0.00002 0.00002 1.66230 A10 1.49347 0.00000 0.00000 0.00002 0.00002 1.49348 A11 1.71229 0.00000 0.00000 -0.00001 -0.00001 1.71228 A12 1.38993 0.00000 0.00000 0.00003 0.00003 1.38996 A13 2.09445 0.00000 0.00000 0.00004 0.00004 2.09450 A14 2.09663 0.00000 0.00000 -0.00007 -0.00007 2.09655 A15 1.70215 0.00000 0.00000 0.00012 0.00012 1.70227 A16 2.16440 0.00000 0.00000 0.00019 0.00019 2.16459 A17 2.01609 0.00000 0.00000 -0.00006 -0.00006 2.01603 A18 1.66232 0.00000 0.00000 -0.00002 -0.00002 1.66230 A19 1.49354 0.00000 0.00000 -0.00006 -0.00006 1.49348 A20 1.71215 0.00000 0.00000 0.00013 0.00013 1.71228 A21 1.38990 0.00000 0.00000 0.00006 0.00006 1.38996 A22 2.06024 0.00000 0.00000 0.00000 0.00000 2.06025 A23 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A24 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A25 1.93892 0.00000 0.00000 0.00002 0.00002 1.93894 A26 1.87879 0.00000 0.00000 -0.00005 -0.00005 1.87874 A27 1.96887 0.00000 0.00000 0.00002 0.00002 1.96889 A28 1.83854 0.00000 0.00000 0.00002 0.00002 1.83855 A29 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A30 1.90607 0.00000 0.00000 -0.00002 -0.00002 1.90605 A31 1.96890 0.00000 0.00000 -0.00001 -0.00001 1.96889 A32 1.93900 0.00000 0.00000 -0.00005 -0.00005 1.93894 A33 1.87866 0.00000 0.00000 0.00008 0.00008 1.87874 A34 1.92716 0.00000 0.00000 -0.00003 -0.00003 1.92713 A35 1.90602 0.00000 0.00000 0.00003 0.00003 1.90605 A36 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A37 1.69685 0.00000 0.00000 0.00035 0.00035 1.69721 A38 1.88247 0.00000 0.00000 0.00007 0.00007 1.88255 A39 1.77863 0.00000 0.00000 0.00024 0.00024 1.77887 A40 2.29962 0.00000 0.00000 -0.00008 -0.00008 2.29954 A41 1.94739 0.00000 0.00000 -0.00006 -0.00006 1.94733 A42 1.90623 0.00000 0.00000 -0.00003 -0.00003 1.90620 A43 0.96159 0.00000 0.00000 0.00022 0.00022 0.96181 A44 1.77899 0.00000 0.00000 -0.00011 -0.00011 1.77888 A45 1.88260 0.00000 0.00000 -0.00006 -0.00006 1.88255 A46 1.77884 0.00000 0.00000 0.00002 0.00002 1.77887 A47 2.29946 0.00000 0.00000 0.00008 0.00008 2.29954 A48 1.90617 0.00000 0.00000 0.00003 0.00003 1.90620 A49 1.94728 0.00000 0.00000 0.00005 0.00005 1.94733 A50 1.86979 0.00000 0.00000 -0.00001 -0.00001 1.86977 A51 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A52 1.85874 0.00000 0.00000 0.00000 0.00000 1.85873 A53 1.88610 0.00000 0.00000 0.00001 0.00001 1.88611 A54 1.89740 0.00000 0.00000 0.00002 0.00002 1.89741 A55 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A56 1.89744 0.00000 0.00000 -0.00003 -0.00003 1.89741 A57 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 D1 -0.61842 0.00000 0.00000 0.00005 0.00005 -0.61837 D2 2.95077 0.00000 0.00000 -0.00015 -0.00015 2.95063 D3 1.13630 0.00000 0.00000 -0.00004 -0.00004 1.13626 D4 1.23865 0.00000 0.00000 -0.00010 -0.00010 1.23855 D5 2.71464 0.00000 0.00000 -0.00002 -0.00002 2.71462 D6 0.00064 0.00000 0.00000 -0.00022 -0.00022 0.00043 D7 -1.81384 0.00000 0.00000 -0.00011 -0.00011 -1.81394 D8 -1.71148 0.00000 0.00000 -0.00017 -0.00017 -1.71166 D9 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D10 -2.95141 0.00000 0.00000 -0.00027 -0.00027 -2.95167 D11 2.95184 0.00000 0.00000 -0.00017 -0.00017 2.95167 D12 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D13 2.76264 0.00000 0.00000 0.00044 0.00044 2.76309 D14 -1.51603 0.00000 0.00000 0.00045 0.00045 -1.51558 D15 0.58802 0.00000 0.00000 0.00040 0.00040 0.58842 D16 -0.78767 0.00000 0.00000 0.00064 0.00064 -0.78703 D17 1.21685 0.00000 0.00000 0.00064 0.00064 1.21749 D18 -2.96229 0.00000 0.00000 0.00060 0.00060 -2.96169 D19 0.98518 0.00000 0.00000 0.00064 0.00064 0.98582 D20 2.98969 0.00000 0.00000 0.00064 0.00064 2.99033 D21 -1.18945 0.00000 0.00000 0.00060 0.00060 -1.18885 D22 0.54398 0.00000 0.00000 0.00068 0.00068 0.54465 D23 2.54849 0.00000 0.00000 0.00068 0.00068 2.54917 D24 -1.63065 0.00000 0.00000 0.00063 0.00063 -1.63001 D25 -0.99940 0.00000 0.00000 0.00006 0.00006 -0.99933 D26 1.00645 0.00000 0.00000 0.00009 0.00009 1.00654 D27 1.11677 0.00000 0.00000 0.00001 0.00001 1.11678 D28 3.12262 0.00000 0.00000 0.00003 0.00003 3.12265 D29 -3.12899 0.00000 0.00000 0.00005 0.00005 -3.12894 D30 -1.12315 0.00000 0.00000 0.00008 0.00008 -1.12307 D31 0.61837 0.00000 0.00000 0.00000 0.00000 0.61837 D32 -2.71464 0.00000 0.00000 0.00002 0.00002 -2.71462 D33 -2.95037 0.00000 0.00000 -0.00026 -0.00026 -2.95063 D34 -0.00019 0.00000 0.00000 -0.00024 -0.00024 -0.00043 D35 -1.13620 0.00000 0.00000 -0.00006 -0.00006 -1.13626 D36 1.81398 0.00000 0.00000 -0.00003 -0.00003 1.81394 D37 -1.23845 0.00000 0.00000 -0.00010 -0.00010 -1.23855 D38 1.71173 0.00000 0.00000 -0.00008 -0.00008 1.71166 D39 -0.58886 0.00000 0.00000 0.00044 0.00044 -0.58842 D40 -2.76362 0.00000 0.00000 0.00054 0.00054 -2.76308 D41 1.51506 0.00000 0.00000 0.00053 0.00053 1.51558 D42 2.96100 0.00000 0.00000 0.00070 0.00070 2.96170 D43 0.78624 0.00000 0.00000 0.00079 0.00079 0.78703 D44 -1.21827 0.00000 0.00000 0.00078 0.00078 -1.21749 D45 1.18827 0.00000 0.00000 0.00058 0.00058 1.18885 D46 -0.98649 0.00000 0.00000 0.00067 0.00067 -0.98582 D47 -2.99100 0.00000 0.00000 0.00066 0.00066 -2.99033 D48 1.62937 0.00000 0.00000 0.00064 0.00064 1.63001 D49 -0.54539 0.00000 0.00000 0.00074 0.00074 -0.54465 D50 -2.54990 0.00000 0.00000 0.00073 0.00073 -2.54917 D51 0.99925 0.00000 0.00000 0.00009 0.00009 0.99933 D52 -1.00652 0.00000 0.00000 -0.00002 -0.00002 -1.00654 D53 -1.11681 0.00000 0.00000 0.00003 0.00003 -1.11678 D54 -3.12258 0.00000 0.00000 -0.00008 -0.00008 -3.12265 D55 3.12887 0.00000 0.00000 0.00007 0.00007 3.12894 D56 1.12311 0.00000 0.00000 -0.00003 -0.00003 1.12307 D57 2.44040 0.00000 0.00000 -0.00023 -0.00023 2.44017 D58 0.28386 0.00000 0.00000 -0.00030 -0.00030 0.28356 D59 -1.75744 0.00000 0.00000 -0.00024 -0.00024 -1.75768 D60 0.00058 0.00000 0.00000 -0.00058 -0.00058 0.00000 D61 2.18180 0.00000 0.00000 -0.00069 -0.00069 2.18111 D62 -2.08761 0.00000 0.00000 -0.00069 -0.00069 -2.08831 D63 -2.18047 0.00000 0.00000 -0.00064 -0.00064 -2.18111 D64 0.00074 0.00000 0.00000 -0.00074 -0.00074 0.00000 D65 2.01451 0.00000 0.00000 -0.00075 -0.00075 2.01377 D66 2.08895 0.00000 0.00000 -0.00065 -0.00065 2.08831 D67 -2.01302 0.00000 0.00000 -0.00075 -0.00075 -2.01377 D68 0.00076 0.00000 0.00000 -0.00076 -0.00076 0.00000 D69 0.55627 0.00000 0.00000 -0.00062 -0.00062 0.55565 D70 -1.64187 0.00000 0.00000 -0.00054 -0.00054 -1.64241 D71 2.58560 0.00000 0.00000 -0.00056 -0.00056 2.58504 D72 -0.39456 0.00000 0.00000 0.00041 0.00041 -0.39415 D73 0.43991 0.00000 0.00000 0.00057 0.00057 0.44048 D74 1.22423 0.00000 0.00000 -0.00021 -0.00021 1.22402 D75 -2.51334 0.00000 0.00000 -0.00058 -0.00058 -2.51392 D76 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D77 1.80810 0.00000 0.00000 -0.00045 -0.00045 1.80765 D78 -1.91991 0.00000 0.00000 -0.00012 -0.00012 -1.92002 D79 -1.80748 0.00000 0.00000 -0.00017 -0.00017 -1.80765 D80 0.00052 0.00000 0.00000 -0.00052 -0.00052 0.00000 D81 2.55570 0.00000 0.00000 -0.00019 -0.00019 2.55551 D82 1.91983 0.00001 0.00000 0.00019 0.00019 1.92002 D83 -2.55536 0.00000 0.00000 -0.00015 -0.00015 -2.55551 D84 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D85 1.89189 0.00000 0.00000 0.00000 0.00000 1.89190 D86 -2.77849 0.00000 0.00000 0.00012 0.00012 -2.77837 D87 -0.09633 0.00000 0.00000 -0.00018 -0.00018 -0.09651 D88 -1.89183 0.00000 0.00000 -0.00007 -0.00007 -1.89190 D89 0.09662 0.00000 0.00000 -0.00011 -0.00011 0.09651 D90 2.77821 0.00000 0.00000 0.00017 0.00017 2.77837 D91 0.15255 0.00000 0.00000 0.00011 0.00011 0.15266 D92 2.17540 0.00000 0.00000 0.00012 0.00012 2.17551 D93 -1.88910 0.00000 0.00000 0.00014 0.00014 -1.88896 D94 -0.15266 0.00000 0.00000 0.00000 0.00000 -0.15266 D95 -2.17550 0.00000 0.00000 -0.00001 -0.00001 -2.17551 D96 1.88896 0.00000 0.00000 0.00000 0.00000 1.88896 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001487 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-1.996192D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4079 -DE/DX = 0.0 ! ! R3 R(1,5) 1.086 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5101 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1417 -DE/DX = 0.0 ! ! R7 R(2,18) 2.3594 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3883 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5101 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0892 -DE/DX = 0.0 ! ! R11 R(3,15) 2.1424 -DE/DX = 0.0 ! ! R12 R(3,16) 2.3598 -DE/DX = 0.0 ! ! R13 R(4,6) 1.086 -DE/DX = 0.0 ! ! R14 R(7,8) 1.1057 -DE/DX = 0.0 ! ! R15 R(7,9) 1.1113 -DE/DX = 0.0 ! ! R16 R(7,10) 1.5426 -DE/DX = 0.0 ! ! R17 R(10,11) 1.1057 -DE/DX = 0.0 ! ! R18 R(10,12) 1.1113 -DE/DX = 0.0 ! ! R19 R(11,16) 2.3299 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0732 -DE/DX = 0.0 ! ! R21 R(15,17) 1.3994 -DE/DX = 0.0 ! ! R22 R(15,19) 1.4114 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0732 -DE/DX = 0.0 ! ! R24 R(17,20) 1.4115 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4531 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4531 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0972 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0439 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.8865 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1483 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.0072 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.1204 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.5428 -DE/DX = 0.0 ! ! A7 A(1,2,18) 124.0331 -DE/DX = 0.0 ! ! A8 A(7,2,14) 115.5075 -DE/DX = 0.0 ! ! A9 A(7,2,17) 95.2413 -DE/DX = 0.0 ! ! A10 A(7,2,18) 85.5693 -DE/DX = 0.0 ! ! A11 A(14,2,17) 98.1069 -DE/DX = 0.0 ! ! A12 A(14,2,18) 79.637 -DE/DX = 0.0 ! ! A13 A(4,3,10) 120.0033 -DE/DX = 0.0 ! ! A14 A(4,3,13) 120.1279 -DE/DX = 0.0 ! ! A15 A(4,3,15) 97.5261 -DE/DX = 0.0 ! ! A16 A(4,3,16) 124.0112 -DE/DX = 0.0 ! ! A17 A(10,3,13) 115.5133 -DE/DX = 0.0 ! ! A18 A(10,3,15) 95.2437 -DE/DX = 0.0 ! ! A19 A(10,3,16) 85.5736 -DE/DX = 0.0 ! ! A20 A(13,3,15) 98.0988 -DE/DX = 0.0 ! ! A21 A(13,3,16) 79.6352 -DE/DX = 0.0 ! ! A22 A(1,4,3) 118.0431 -DE/DX = 0.0 ! ! A23 A(1,4,6) 120.1472 -DE/DX = 0.0 ! ! A24 A(3,4,6) 120.8888 -DE/DX = 0.0 ! ! A25 A(2,7,8) 111.0918 -DE/DX = 0.0 ! ! A26 A(2,7,9) 107.6469 -DE/DX = 0.0 ! ! A27 A(2,7,10) 112.8078 -DE/DX = 0.0 ! ! A28 A(8,7,9) 105.3403 -DE/DX = 0.0 ! ! A29 A(8,7,10) 110.4162 -DE/DX = 0.0 ! ! A30 A(9,7,10) 109.2096 -DE/DX = 0.0 ! ! A31 A(3,10,7) 112.8098 -DE/DX = 0.0 ! ! A32 A(3,10,11) 111.0964 -DE/DX = 0.0 ! ! A33 A(3,10,12) 107.6394 -DE/DX = 0.0 ! ! A34 A(7,10,11) 110.4183 -DE/DX = 0.0 ! ! A35 A(7,10,12) 109.2068 -DE/DX = 0.0 ! ! A36 A(11,10,12) 105.3414 -DE/DX = 0.0 ! ! A37 A(10,11,16) 97.2226 -DE/DX = 0.0 ! ! A38 A(3,15,17) 107.8578 -DE/DX = 0.0 ! ! A39 A(3,15,19) 101.9079 -DE/DX = 0.0 ! ! A40 A(16,15,17) 131.7584 -DE/DX = 0.0 ! ! A41 A(16,15,19) 111.5771 -DE/DX = 0.0 ! ! A42 A(17,15,19) 109.2187 -DE/DX = 0.0 ! ! A43 A(3,16,11) 55.0952 -DE/DX = 0.0 ! ! A44 A(11,16,15) 101.9284 -DE/DX = 0.0 ! ! A45 A(2,17,15) 107.8652 -DE/DX = 0.0 ! ! A46 A(2,17,20) 101.9202 -DE/DX = 0.0 ! ! A47 A(15,17,18) 131.7491 -DE/DX = 0.0 ! ! A48 A(15,17,20) 109.2152 -DE/DX = 0.0 ! ! A49 A(18,17,20) 111.5709 -DE/DX = 0.0 ! ! A50 A(15,19,21) 107.1308 -DE/DX = 0.0 ! ! A51 A(17,20,21) 107.1302 -DE/DX = 0.0 ! ! A52 A(19,21,20) 106.4977 -DE/DX = 0.0 ! ! A53 A(19,21,22) 108.0657 -DE/DX = 0.0 ! ! A54 A(19,21,23) 108.7128 -DE/DX = 0.0 ! ! A55 A(20,21,22) 108.0662 -DE/DX = 0.0 ! ! A56 A(20,21,23) 108.7155 -DE/DX = 0.0 ! ! A57 A(22,21,23) 116.3554 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -35.4328 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.0669 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 65.1049 -DE/DX = 0.0 ! ! D4 D(4,1,2,18) 70.9693 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 155.5372 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) 0.0369 -DE/DX = 0.0 ! ! D7 D(5,1,2,17) -103.9251 -DE/DX = 0.0 ! ! D8 D(5,1,2,18) -98.0607 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0141 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) -169.1031 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) 169.1281 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) 0.011 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 158.2877 -DE/DX = 0.0 ! ! D14 D(1,2,7,9) -86.862 -DE/DX = 0.0 ! ! D15 D(1,2,7,10) 33.691 -DE/DX = 0.0 ! ! D16 D(14,2,7,8) -45.1301 -DE/DX = 0.0 ! ! D17 D(14,2,7,9) 69.7203 -DE/DX = 0.0 ! ! D18 D(14,2,7,10) -169.7268 -DE/DX = 0.0 ! ! D19 D(17,2,7,8) 56.4464 -DE/DX = 0.0 ! ! D20 D(17,2,7,9) 171.2968 -DE/DX = 0.0 ! ! D21 D(17,2,7,10) -68.1503 -DE/DX = 0.0 ! ! D22 D(18,2,7,8) 31.1675 -DE/DX = 0.0 ! ! D23 D(18,2,7,9) 146.0178 -DE/DX = 0.0 ! ! D24 D(18,2,7,10) -93.4292 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -57.2612 -DE/DX = 0.0 ! ! D26 D(1,2,17,20) 57.6653 -DE/DX = 0.0 ! ! D27 D(7,2,17,15) 63.9865 -DE/DX = 0.0 ! ! D28 D(7,2,17,20) 178.9129 -DE/DX = 0.0 ! ! D29 D(14,2,17,15) -179.2782 -DE/DX = 0.0 ! ! D30 D(14,2,17,20) -64.3517 -DE/DX = 0.0 ! ! D31 D(10,3,4,1) 35.4297 -DE/DX = 0.0 ! ! D32 D(10,3,4,6) -155.5375 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -169.0435 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) -0.0108 -DE/DX = 0.0 ! ! D35 D(15,3,4,1) -65.0996 -DE/DX = 0.0 ! ! D36 D(15,3,4,6) 103.9332 -DE/DX = 0.0 ! ! D37 D(16,3,4,1) -70.9577 -DE/DX = 0.0 ! ! D38 D(16,3,4,6) 98.0751 -DE/DX = 0.0 ! ! D39 D(4,3,10,7) -33.7394 -DE/DX = 0.0 ! ! D40 D(4,3,10,11) -158.3438 -DE/DX = 0.0 ! ! D41 D(4,3,10,12) 86.8064 -DE/DX = 0.0 ! ! D42 D(13,3,10,7) 169.6526 -DE/DX = 0.0 ! ! D43 D(13,3,10,11) 45.0481 -DE/DX = 0.0 ! ! D44 D(13,3,10,12) -69.8016 -DE/DX = 0.0 ! ! D45 D(15,3,10,7) 68.0828 -DE/DX = 0.0 ! ! D46 D(15,3,10,11) -56.5216 -DE/DX = 0.0 ! ! D47 D(15,3,10,12) -171.3714 -DE/DX = 0.0 ! ! D48 D(16,3,10,7) 93.356 -DE/DX = 0.0 ! ! D49 D(16,3,10,11) -31.2485 -DE/DX = 0.0 ! ! D50 D(16,3,10,12) -146.0982 -DE/DX = 0.0 ! ! D51 D(4,3,15,17) 57.2525 -DE/DX = 0.0 ! ! D52 D(4,3,15,19) -57.6693 -DE/DX = 0.0 ! ! D53 D(10,3,15,17) -63.9885 -DE/DX = 0.0 ! ! D54 D(10,3,15,19) -178.9104 -DE/DX = 0.0 ! ! D55 D(13,3,15,17) 179.2711 -DE/DX = 0.0 ! ! D56 D(13,3,15,19) 64.3492 -DE/DX = 0.0 ! ! D57 D(4,3,16,11) 139.8244 -DE/DX = 0.0 ! ! D58 D(10,3,16,11) 16.2639 -DE/DX = 0.0 ! ! D59 D(13,3,16,11) -100.6939 -DE/DX = 0.0 ! ! D60 D(2,7,10,3) 0.0334 -DE/DX = 0.0 ! ! D61 D(2,7,10,11) 125.0078 -DE/DX = 0.0 ! ! D62 D(2,7,10,12) -119.6115 -DE/DX = 0.0 ! ! D63 D(8,7,10,3) -124.9319 -DE/DX = 0.0 ! ! D64 D(8,7,10,11) 0.0425 -DE/DX = 0.0 ! ! D65 D(8,7,10,12) 115.4232 -DE/DX = 0.0 ! ! D66 D(9,7,10,3) 119.6882 -DE/DX = 0.0 ! ! D67 D(9,7,10,11) -115.3374 -DE/DX = 0.0 ! ! D68 D(9,7,10,12) 0.0433 -DE/DX = 0.0 ! ! D69 D(3,10,11,16) 31.8718 -DE/DX = 0.0 ! ! D70 D(7,10,11,16) -94.0724 -DE/DX = 0.0 ! ! D71 D(12,10,11,16) 148.144 -DE/DX = 0.0 ! ! D72 D(10,11,16,3) -22.6065 -DE/DX = 0.0 ! ! D73 D(10,11,16,15) 25.2051 -DE/DX = 0.0 ! ! D74 D(17,15,16,11) 70.1432 -DE/DX = 0.0 ! ! D75 D(19,15,16,11) -144.0039 -DE/DX = 0.0 ! ! D76 D(3,15,17,2) 0.0059 -DE/DX = 0.0 ! ! D77 D(3,15,17,18) 103.5965 -DE/DX = 0.0 ! ! D78 D(3,15,17,20) -110.0025 -DE/DX = 0.0 ! ! D79 D(16,15,17,2) -103.5608 -DE/DX = 0.0 ! ! D80 D(16,15,17,18) 0.0299 -DE/DX = 0.0 ! ! D81 D(16,15,17,20) 146.4309 -DE/DX = 0.0 ! ! D82 D(19,15,17,2) 109.9979 -DE/DX = 0.0 ! ! D83 D(19,15,17,18) -146.4114 -DE/DX = 0.0 ! ! D84 D(19,15,17,20) -0.0104 -DE/DX = 0.0 ! ! D85 D(3,15,19,21) 108.3975 -DE/DX = 0.0 ! ! D86 D(16,15,19,21) -159.196 -DE/DX = 0.0 ! ! D87 D(17,15,19,21) -5.5192 -DE/DX = 0.0 ! ! D88 D(2,17,20,21) -108.3938 -DE/DX = 0.0 ! ! D89 D(15,17,20,21) 5.5358 -DE/DX = 0.0 ! ! D90 D(18,17,20,21) 159.1796 -DE/DX = 0.0 ! ! D91 D(15,19,21,20) 8.7406 -DE/DX = 0.0 ! ! D92 D(15,19,21,22) 124.6411 -DE/DX = 0.0 ! ! D93 D(15,19,21,23) -108.2372 -DE/DX = 0.0 ! ! D94 D(17,20,21,19) -8.7467 -DE/DX = 0.0 ! ! D95 D(17,20,21,22) -124.6468 -DE/DX = 0.0 ! ! 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1,0.00000311,0.00000155,0.00000242,0.00000343,0.00000036,-0.00000005,- 0.00000053,-0.00000047,0.00000003,0.00000030|||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 13:30:13 2017.