Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11668. 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 20-Jan-2017 ****************************************** %chk=H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_TS_b3lyp_631Gd_noei gen.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.99101 1.35678 0.29089 C -0.60026 0.70431 1.4524 C -0.60035 -0.70361 1.45272 C -0.99045 -1.35662 0.29123 C -2.08058 -0.7715 -0.57466 C -2.08159 0.77105 -0.57391 H -0.83653 2.43009 0.18834 H -0.13812 1.24989 2.26984 H -0.13858 -1.24887 2.27058 H -0.83638 -2.43013 0.18974 H -2.01648 -1.15647 -1.60922 H -3.05515 1.13591 -0.18145 H -3.05429 -1.1381 -0.18428 H -2.01986 1.15725 -1.60813 C 0.62263 -0.70049 -0.95509 O 1.74961 -1.1641 -0.24286 C 2.40428 0.00083 0.32781 C 0.62229 0.69891 -0.95628 H 0.2955 -1.41591 -1.68518 H 2.23849 0.00173 1.41308 H 3.44967 0.00087 -0.00521 H 0.29401 1.41302 -1.68707 O 1.74889 1.16443 -0.24485 Add virtual bond connecting atoms C15 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C18 and C1 Dist= 4.05D+00. 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(1,6) 1.5101 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(1,18) 2.1427 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4079 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.086 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5101 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0892 calculate D2E/DX2 analytically ! ! R11 R(4,15) 2.1415 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5425 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1113 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.1057 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4115 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.3994 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.0733 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.453 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.0979 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.0972 calculate D2E/DX2 analytically ! ! R23 R(17,23) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(18,22) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.4114 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0061 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1293 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 97.513 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 115.5141 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 95.2408 calculate D2E/DX2 analytically ! ! A6 A(7,1,18) 98.1032 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.0432 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.8897 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 120.1469 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.0447 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 120.147 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 120.8857 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.0175 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 120.1154 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 97.5344 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 115.5023 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 95.24 calculate D2E/DX2 analytically ! ! A18 A(10,4,15) 98.1169 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8088 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 111.084 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 107.6536 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.4053 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.2173 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3446 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.8109 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 107.6437 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 111.0919 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 109.212 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 110.4133 calculate D2E/DX2 analytically ! ! A30 A(12,6,14) 105.3406 calculate D2E/DX2 analytically ! ! A31 A(4,15,16) 101.9534 calculate D2E/DX2 analytically ! ! A32 A(4,15,18) 107.8609 calculate D2E/DX2 analytically ! ! A33 A(4,15,19) 87.8267 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 109.2128 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 111.5719 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 131.7547 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 107.1323 calculate D2E/DX2 analytically ! ! A38 A(16,17,20) 108.7147 calculate D2E/DX2 analytically ! ! A39 A(16,17,21) 108.0661 calculate D2E/DX2 analytically ! ! A40 A(16,17,23) 106.4996 calculate D2E/DX2 analytically ! ! A41 A(20,17,21) 116.3555 calculate D2E/DX2 analytically ! ! A42 A(20,17,23) 108.7124 calculate D2E/DX2 analytically ! ! A43 A(21,17,23) 108.0652 calculate D2E/DX2 analytically ! ! A44 A(1,18,15) 107.8618 calculate D2E/DX2 analytically ! ! A45 A(1,18,22) 87.8068 calculate D2E/DX2 analytically ! ! A46 A(1,18,23) 101.9087 calculate D2E/DX2 analytically ! ! A47 A(15,18,22) 131.7627 calculate D2E/DX2 analytically ! ! A48 A(15,18,23) 109.2205 calculate D2E/DX2 analytically ! ! A49 A(22,18,23) 111.5881 calculate D2E/DX2 analytically ! ! A50 A(17,23,18) 107.1308 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 35.4125 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -155.5505 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.0473 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0102 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) -65.1061 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,8) 103.931 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -33.7625 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 86.7933 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -158.3577 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 169.6165 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -69.8277 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,14) 45.0213 calculate D2E/DX2 analytically ! ! D13 D(18,1,6,5) 68.0432 calculate D2E/DX2 analytically ! ! D14 D(18,1,6,12) -171.401 calculate D2E/DX2 analytically ! ! D15 D(18,1,6,14) -56.5521 calculate D2E/DX2 analytically ! ! D16 D(2,1,18,15) 57.2237 calculate D2E/DX2 analytically ! ! D17 D(2,1,18,22) -169.3083 calculate D2E/DX2 analytically ! ! D18 D(2,1,18,23) -57.7021 calculate D2E/DX2 analytically ! ! D19 D(6,1,18,15) -64.0172 calculate D2E/DX2 analytically ! ! D20 D(6,1,18,22) 69.4508 calculate D2E/DX2 analytically ! ! D21 D(6,1,18,23) -178.943 calculate D2E/DX2 analytically ! ! D22 D(7,1,18,15) 179.2415 calculate D2E/DX2 analytically ! ! D23 D(7,1,18,22) -47.2905 calculate D2E/DX2 analytically ! ! D24 D(7,1,18,23) 64.3156 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0361 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) 169.1431 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -169.0855 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) 0.0215 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -35.4213 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 169.0794 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,15) 65.1122 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) 155.5558 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0565 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,15) -103.9107 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 33.6412 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 158.2181 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -86.9267 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -169.7777 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -45.2007 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 69.6545 calculate D2E/DX2 analytically ! ! D41 D(15,4,5,6) -68.1916 calculate D2E/DX2 analytically ! ! D42 D(15,4,5,11) 56.3854 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,13) 171.2406 calculate D2E/DX2 analytically ! ! D44 D(3,4,15,16) 57.638 calculate D2E/DX2 analytically ! ! D45 D(3,4,15,18) -57.2992 calculate D2E/DX2 analytically ! ! D46 D(3,4,15,19) 169.2336 calculate D2E/DX2 analytically ! ! D47 D(5,4,15,16) 178.8944 calculate D2E/DX2 analytically ! ! D48 D(5,4,15,18) 63.9573 calculate D2E/DX2 analytically ! ! D49 D(5,4,15,19) -69.5099 calculate D2E/DX2 analytically ! ! D50 D(10,4,15,16) -64.3741 calculate D2E/DX2 analytically ! ! D51 D(10,4,15,18) -179.3113 calculate D2E/DX2 analytically ! ! D52 D(10,4,15,19) 47.2216 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0848 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -119.5697 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,14) 125.0503 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) -124.8626 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) 115.4829 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,14) 0.1029 calculate D2E/DX2 analytically ! ! D59 D(13,5,6,1) 119.754 calculate D2E/DX2 analytically ! ! D60 D(13,5,6,12) 0.0995 calculate D2E/DX2 analytically ! ! D61 D(13,5,6,14) -115.2805 calculate D2E/DX2 analytically ! ! D62 D(4,15,16,17) -108.4217 calculate D2E/DX2 analytically ! ! D63 D(18,15,16,17) 5.5179 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,17) 159.1701 calculate D2E/DX2 analytically ! ! D65 D(4,15,18,1) 0.045 calculate D2E/DX2 analytically ! ! D66 D(4,15,18,22) -103.4789 calculate D2E/DX2 analytically ! ! D67 D(4,15,18,23) 110.0408 calculate D2E/DX2 analytically ! ! D68 D(16,15,18,1) -109.9986 calculate D2E/DX2 analytically ! ! D69 D(16,15,18,22) 146.4775 calculate D2E/DX2 analytically ! ! D70 D(16,15,18,23) -0.0028 calculate D2E/DX2 analytically ! ! D71 D(19,15,18,1) 103.5922 calculate D2E/DX2 analytically ! ! D72 D(19,15,18,22) 0.0683 calculate D2E/DX2 analytically ! ! D73 D(19,15,18,23) -146.412 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,20) 108.2503 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) -124.6263 calculate D2E/DX2 analytically ! ! D76 D(15,16,17,23) -8.7258 calculate D2E/DX2 analytically ! ! D77 D(16,17,23,18) 8.7241 calculate D2E/DX2 analytically ! ! D78 D(20,17,23,18) -108.2536 calculate D2E/DX2 analytically ! ! D79 D(21,17,23,18) 124.6251 calculate D2E/DX2 analytically ! ! D80 D(1,18,23,17) 108.4091 calculate D2E/DX2 analytically ! ! D81 D(15,18,23,17) -5.5133 calculate D2E/DX2 analytically ! ! D82 D(22,18,23,17) -159.219 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991014 1.356784 0.290889 2 6 0 -0.600261 0.704311 1.452401 3 6 0 -0.600345 -0.703607 1.452722 4 6 0 -0.990454 -1.356622 0.291234 5 6 0 -2.080579 -0.771495 -0.574662 6 6 0 -2.081587 0.771054 -0.573910 7 1 0 -0.836526 2.430094 0.188336 8 1 0 -0.138121 1.249889 2.269840 9 1 0 -0.138579 -1.248867 2.270581 10 1 0 -0.836384 -2.430129 0.189743 11 1 0 -2.016482 -1.156469 -1.609221 12 1 0 -3.055150 1.135914 -0.181453 13 1 0 -3.054285 -1.138096 -0.184277 14 1 0 -2.019857 1.157254 -1.608127 15 6 0 0.622625 -0.700488 -0.955093 16 8 0 1.749606 -1.164104 -0.242861 17 6 0 2.404277 0.000833 0.327811 18 6 0 0.622290 0.698913 -0.956278 19 1 0 0.295500 -1.415911 -1.685184 20 1 0 2.238488 0.001732 1.413075 21 1 0 3.449673 0.000874 -0.005214 22 1 0 0.294006 1.413024 -1.687067 23 8 0 1.748894 1.164427 -0.244853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388351 0.000000 3 C 2.397434 1.407918 0.000000 4 C 2.713406 2.397500 1.388405 0.000000 5 C 2.542814 2.911757 2.511173 1.510140 0.000000 6 C 1.510068 2.510920 2.911347 2.542843 1.542550 7 H 1.089210 2.152210 3.387408 3.791240 3.518523 8 H 2.157568 1.086018 2.167367 3.381605 3.993786 9 H 3.381604 2.167365 1.086015 2.157572 3.477737 10 H 3.791418 3.387443 2.152140 1.089245 2.209842 11 H 3.313373 3.852494 3.403825 2.168991 1.105724 12 H 2.128978 2.980309 3.475692 3.270954 2.177754 13 H 3.272201 3.477846 2.981672 2.129146 1.111261 14 H 2.169007 3.404004 3.853130 3.314637 2.189020 15 C 2.896320 3.043836 2.700600 2.141464 2.730766 16 O 3.761750 3.447718 2.934166 2.798258 3.864525 17 C 3.656223 3.284331 3.284724 3.656258 4.639492 18 C 2.142655 2.701184 3.043876 2.895247 3.100521 19 H 3.639756 3.891294 3.340115 2.358691 2.700793 20 H 3.677656 2.924664 2.925414 3.678277 4.816982 21 H 4.652512 4.361356 4.361710 4.652462 5.612888 22 H 2.359396 3.340396 3.890792 3.637919 3.412949 23 O 2.798413 2.934435 3.448222 3.761264 4.303653 6 7 8 9 10 6 C 0.000000 7 H 2.209889 0.000000 8 H 3.477536 2.492652 0.000000 9 H 3.993306 4.284580 2.498756 0.000000 10 H 3.518703 4.860223 4.284496 2.492428 0.000000 11 H 2.188939 4.181739 4.936184 4.311371 2.500223 12 H 1.111292 2.594983 3.811940 4.495113 4.216322 13 H 2.177799 4.217733 4.497686 3.813127 2.593902 14 H 1.105697 2.499535 4.311396 4.936902 4.183570 15 C 3.102176 3.638282 3.844853 3.359334 2.535945 16 O 4.304936 4.448850 3.962896 3.144808 2.911582 17 C 4.639970 4.052600 3.434444 3.435436 4.053458 18 C 2.731732 2.536784 3.360005 3.845177 3.637581 19 H 3.415888 4.425304 4.789231 3.983015 2.413535 20 H 4.816951 4.105197 2.817838 2.819532 4.106742 21 H 5.613504 4.930525 4.428112 4.429069 4.931335 22 H 2.700868 2.414471 3.983775 4.789131 4.423802 23 O 3.864661 2.911007 3.145125 3.964083 4.448974 11 12 13 14 15 11 H 0.000000 12 H 2.893505 0.000000 13 H 1.762906 2.274012 0.000000 14 H 2.313726 1.762863 2.892408 0.000000 15 C 2.756935 4.182932 3.782238 3.295508 0.000000 16 O 4.006297 5.327244 4.804319 4.632656 1.411489 17 C 4.963321 5.599384 5.599580 4.965695 2.304773 18 C 3.291184 3.783502 4.181841 2.759696 1.399402 19 H 2.327733 4.472122 3.681163 3.462368 1.073254 20 H 5.346071 5.643713 5.644837 5.347560 2.951668 21 H 5.813014 6.605460 6.605360 5.815695 3.063720 22 H 3.456401 3.682460 4.469636 2.329294 2.260688 23 O 4.628835 4.804547 5.326895 4.007749 2.291469 16 17 18 19 20 16 O 0.000000 17 C 1.453045 0.000000 18 C 2.291427 2.304708 0.000000 19 H 2.063523 3.241335 2.260658 0.000000 20 H 2.083339 1.097855 2.951608 3.922260 0.000000 21 H 2.074579 1.097159 3.063638 3.844267 1.865077 22 H 3.293340 3.241490 1.073209 2.828936 3.922198 23 O 2.328532 1.453073 1.411405 3.293183 2.083336 21 22 23 21 H 0.000000 22 H 3.844611 0.000000 23 O 2.074592 2.063609 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 0.991014 -1.356784 0.290889 2 6 0 0.600261 -0.704311 1.452401 3 6 0 0.600345 0.703607 1.452722 4 6 0 0.990454 1.356622 0.291234 5 6 0 2.080579 0.771495 -0.574662 6 6 0 2.081587 -0.771054 -0.573910 7 1 0 0.836526 -2.430094 0.188336 8 1 0 0.138121 -1.249889 2.269840 9 1 0 0.138579 1.248867 2.270581 10 1 0 0.836384 2.430129 0.189743 11 1 0 2.016482 1.156469 -1.609221 12 1 0 3.055150 -1.135914 -0.181453 13 1 0 3.054285 1.138096 -0.184277 14 1 0 2.019857 -1.157254 -1.608127 15 6 0 -0.622625 0.700488 -0.955093 16 8 0 -1.749606 1.164104 -0.242861 17 6 0 -2.404277 -0.000833 0.327811 18 6 0 -0.622290 -0.698913 -0.956278 19 1 0 -0.295500 1.415911 -1.685184 20 1 0 -2.238488 -0.001732 1.413075 21 1 0 -3.449673 -0.000874 -0.005214 22 1 0 -0.294006 -1.413024 -1.687067 23 8 0 -1.748894 -1.164427 -0.244853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533907 1.0813730 0.9942172 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.872745117752 -2.563950258056 0.549700452887 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.872745117752 -2.563950258056 0.549700452887 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.872745117752 -2.563950258056 0.549700452887 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.872745117752 -2.563950258056 0.549700452887 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.134328876009 -1.330955030541 2.744640032947 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.134328876009 -1.330955030541 2.744640032947 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.134328876009 -1.330955030541 2.744640032947 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.134328876009 -1.330955030541 2.744640032947 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.134487427129 1.329624407030 2.745246635036 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.134487427129 1.329624407030 2.745246635036 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.134487427129 1.329624407030 2.745246635036 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.134487427129 1.329624407030 2.745246635036 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.871686512892 2.563643969199 0.550352408403 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.871686512892 2.563643969199 0.550352408403 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.871686512892 2.563643969199 0.550352408403 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.871686512892 2.563643969199 0.550352408403 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.931724290753 1.457914330161 -1.085953891158 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.931724290753 1.457914330161 -1.085953891158 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.931724290753 1.457914330161 -1.085953891158 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.931724290753 1.457914330161 -1.085953891158 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 3.933629338343 -1.457080826262 -1.084532817106 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 3.933629338343 -1.457080826262 -1.084532817106 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 3.933629338343 -1.457080826262 -1.084532817106 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 3.933629338343 -1.457080826262 -1.084532817106 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.580805248634 -4.592212234139 0.355903368781 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.580805248634 -4.592212234139 0.355903368781 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.261010912984 -2.361948095680 4.289375873287 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.261010912984 -2.361948095680 4.289375873287 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.261876077666 2.360016417285 4.290776160352 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 0.261876077666 2.360016417285 4.290776160352 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.580536265873 4.592278180594 0.358562213450 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.580536265873 4.592278180594 0.358562213450 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.810598463988 2.185409749981 -3.040987069470 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.810598463988 2.185409749981 -3.040987069470 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.773396829623 -2.146566174577 -0.342896568172 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.773396829623 -2.146566174577 -0.342896568172 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.771761916301 2.150689948753 -0.348233154772 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.771761916301 2.150689948753 -0.348233154772 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.816976595146 -2.186893066932 -3.038919709081 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.816976595146 -2.186893066932 -3.038919709081 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.176590941194 1.323730189764 -1.804864293618 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.176590941194 1.323730189764 -1.804864293618 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.176590941194 1.323730189764 -1.804864293618 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.176590941194 1.323730189764 -1.804864293618 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.306276449367 2.199837311804 -0.458940870541 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 46 SP 3 bf 123 - 126 -3.306276449367 2.199837311804 -0.458940870541 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 47 SP 1 bf 127 - 130 -3.306276449367 2.199837311804 -0.458940870541 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.306276449367 2.199837311804 -0.458940870541 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.543425192713 -0.001574666692 0.619472921166 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.543425192713 -0.001574666692 0.619472921166 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.543425192713 -0.001574666692 0.619472921166 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.543425192713 -0.001574666692 0.619472921166 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -1.175957698190 -1.320754450278 -1.807103619085 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -1.175957698190 -1.320754450278 -1.807103619085 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -1.175957698190 -1.320754450278 -1.807103619085 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -1.175957698190 -1.320754450278 -1.807103619085 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -0.558414374424 2.675683772119 -3.184536335703 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -0.558414374424 2.675683772119 -3.184536335703 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -4.230129386749 -0.003273508598 2.670324663046 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -4.230129386749 -0.003273508598 2.670324663046 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -6.518937333122 -0.001652283477 -0.009853124239 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -6.518937333122 -0.001652283477 -0.009853124239 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 63 S 3 bf 173 - 173 -0.555590750104 -2.670228625418 -3.188094690011 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 64 S 1 bf 174 - 174 -0.555590750104 -2.670228625418 -3.188094690011 0.1612777588D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.304930656946 -2.200448570037 -0.462705204997 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.304930656946 -2.200448570037 -0.462705204997 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.304930656946 -2.200448570037 -0.462705204997 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.304930656946 -2.200448570037 -0.462705204997 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.5965999919 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485108409 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-01 1.76D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.69D-02 2.89D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.41D-04 1.85D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.47D-07 6.82D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.00D-10 2.28D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.67D-13 4.86D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.93D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16393 -19.16391 -10.28647 -10.24269 -10.24215 Alpha occ. eigenvalues -- -10.18715 -10.18712 -10.18684 -10.18667 -10.16896 Alpha occ. eigenvalues -- -10.16845 -1.08231 -0.99340 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73814 -0.73393 -0.63860 -0.60827 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45585 -0.44313 -0.42538 -0.41045 -0.39913 Alpha occ. eigenvalues -- -0.39270 -0.38372 -0.36042 -0.35581 -0.34230 Alpha occ. eigenvalues -- -0.33184 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00590 0.01914 0.07805 0.10111 0.10696 Alpha virt. eigenvalues -- 0.11330 0.12969 0.13652 0.14141 0.14559 Alpha virt. eigenvalues -- 0.16579 0.17115 0.17746 0.18602 0.19398 Alpha virt. eigenvalues -- 0.20105 0.20494 0.24266 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30901 0.31328 0.32774 0.36082 0.43475 Alpha virt. eigenvalues -- 0.46752 0.47751 0.49762 0.50622 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53750 0.56730 0.56854 0.57741 Alpha virt. eigenvalues -- 0.58337 0.60444 0.64152 0.65226 0.65948 Alpha virt. eigenvalues -- 0.68823 0.70222 0.72656 0.74489 0.77438 Alpha virt. eigenvalues -- 0.77584 0.80105 0.81628 0.83721 0.83793 Alpha virt. eigenvalues -- 0.84856 0.84883 0.86326 0.86488 0.88047 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89328 0.90781 0.93820 Alpha virt. eigenvalues -- 0.94481 0.95440 0.96258 0.98252 1.02982 Alpha virt. eigenvalues -- 1.06450 1.08620 1.12205 1.14497 1.14724 Alpha virt. eigenvalues -- 1.19652 1.22463 1.23168 1.24554 1.29754 Alpha virt. eigenvalues -- 1.34488 1.37461 1.43124 1.44005 1.46355 Alpha virt. eigenvalues -- 1.47626 1.48039 1.54392 1.58067 1.63308 Alpha virt. eigenvalues -- 1.65287 1.65742 1.71052 1.72668 1.75633 Alpha virt. eigenvalues -- 1.76378 1.78704 1.85426 1.86721 1.89053 Alpha virt. eigenvalues -- 1.90420 1.93702 1.97103 1.98519 1.99431 Alpha virt. eigenvalues -- 2.01696 2.02783 2.02907 2.07050 2.09491 Alpha virt. eigenvalues -- 2.12026 2.15216 2.17238 2.19877 2.24153 Alpha virt. eigenvalues -- 2.24880 2.28812 2.29740 2.31927 2.32806 Alpha virt. eigenvalues -- 2.36717 2.40700 2.41058 2.44791 2.45849 Alpha virt. eigenvalues -- 2.46217 2.51494 2.54835 2.59470 2.63291 Alpha virt. eigenvalues -- 2.65855 2.68550 2.69541 2.70085 2.73521 Alpha virt. eigenvalues -- 2.75553 2.83975 2.85338 2.86958 2.93932 Alpha virt. eigenvalues -- 3.12536 3.13302 4.01603 4.11850 4.15135 Alpha virt. eigenvalues -- 4.24721 4.28713 4.38994 4.42127 4.46470 Alpha virt. eigenvalues -- 4.52188 4.64569 4.89252 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16393 -19.16391 -10.28647 -10.24269 -10.24215 1 1 C 1S -0.00001 0.00000 0.00005 -0.00006 -0.00019 2 2S -0.00010 0.00001 0.00017 -0.00046 -0.00102 3 2PX -0.00007 -0.00002 -0.00002 0.00005 -0.00003 4 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 5 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 6 3S 0.00093 -0.00020 -0.00122 0.00195 0.00440 7 3PX 0.00024 0.00011 0.00029 -0.00108 -0.00156 8 3PY 0.00035 -0.00012 -0.00060 0.00030 0.00117 9 3PZ -0.00032 -0.00012 -0.00042 -0.00013 0.00011 10 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 11 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 12 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 13 4XY 0.00002 0.00001 0.00003 -0.00010 -0.00017 14 4XZ -0.00001 0.00001 0.00003 0.00010 0.00014 15 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 16 2 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 17 2S 0.00006 -0.00005 -0.00013 -0.00023 -0.00048 18 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 19 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00003 20 2PZ -0.00003 0.00000 -0.00001 0.00015 0.00016 21 3S -0.00070 0.00060 0.00131 -0.00006 0.00142 22 3PX 0.00005 -0.00004 -0.00006 -0.00005 -0.00032 23 3PY -0.00023 0.00017 -0.00025 0.00028 0.00162 24 3PZ 0.00025 -0.00017 -0.00036 -0.00016 0.00003 25 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 26 4YY 0.00006 -0.00001 -0.00006 -0.00012 -0.00015 27 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 -0.00011 28 4XY 0.00001 -0.00001 0.00002 -0.00006 -0.00008 29 4XZ 0.00002 0.00000 -0.00002 0.00006 0.00005 30 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00002 31 3 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 32 2S -0.00007 0.00005 -0.00013 -0.00025 0.00048 33 2PX 0.00002 -0.00006 0.00009 0.00004 0.00000 34 2PY 0.00000 0.00002 0.00002 0.00005 0.00004 35 2PZ 0.00001 -0.00003 -0.00001 0.00016 -0.00016 36 3S 0.00075 -0.00054 0.00131 -0.00002 -0.00143 37 3PX -0.00005 0.00004 -0.00006 -0.00006 0.00032 38 3PY -0.00021 0.00018 0.00025 -0.00033 0.00161 39 3PZ -0.00022 0.00020 -0.00036 -0.00015 -0.00004 40 4XX -0.00004 0.00006 -0.00011 -0.00014 0.00018 41 4YY -0.00002 0.00005 -0.00006 -0.00013 0.00015 42 4ZZ -0.00002 0.00003 -0.00004 -0.00011 0.00011 43 4XY 0.00002 -0.00001 -0.00002 0.00006 -0.00008 44 4XZ 0.00000 0.00002 -0.00002 0.00006 -0.00005 45 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 46 4 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 47 2S 0.00003 -0.00010 0.00017 -0.00049 0.00101 48 2PX 0.00000 -0.00007 -0.00002 0.00004 0.00003 49 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 50 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 51 3S -0.00041 0.00085 -0.00123 0.00206 -0.00435 52 3PX 0.00005 0.00026 0.00029 -0.00113 0.00153 53 3PY 0.00020 -0.00031 0.00060 -0.00032 0.00116 54 3PZ -0.00004 -0.00034 -0.00042 -0.00013 -0.00011 55 4XX -0.00002 0.00004 0.00004 -0.00004 0.00007 56 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 57 4ZZ 0.00000 0.00002 0.00005 -0.00012 0.00018 58 4XY 0.00000 -0.00002 -0.00004 0.00010 -0.00017 59 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 60 4YZ 0.00000 0.00002 0.00001 0.00001 -0.00004 61 5 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 62 2S -0.00004 0.00013 -0.00005 -0.00013 0.00011 63 2PX 0.00001 -0.00001 0.00001 0.00014 -0.00013 64 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 65 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 66 3S 0.00039 -0.00093 0.00014 0.00028 0.00032 67 3PX -0.00022 0.00047 -0.00023 -0.00037 0.00039 68 3PY -0.00015 0.00002 -0.00017 0.00004 -0.00019 69 3PZ 0.00003 -0.00012 0.00008 -0.00036 0.00052 70 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 71 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 72 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 73 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 74 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 75 4YZ 0.00000 -0.00001 -0.00001 0.00003 -0.00006 76 6 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00005 77 2S 0.00014 -0.00001 -0.00005 -0.00012 -0.00011 78 2PX -0.00001 0.00001 0.00001 0.00013 0.00014 79 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 80 2PZ -0.00002 0.00000 0.00002 0.00007 0.00001 81 3S -0.00099 0.00016 0.00014 0.00027 -0.00031 82 3PX 0.00050 -0.00011 -0.00022 -0.00035 -0.00040 83 3PY -0.00005 0.00014 0.00017 -0.00004 -0.00019 84 3PZ -0.00012 -0.00001 0.00008 -0.00034 -0.00053 85 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 86 4YY 0.00003 0.00001 -0.00003 -0.00006 -0.00005 87 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 88 4XY -0.00001 -0.00001 -0.00001 0.00004 -0.00001 89 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 90 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 91 7 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 92 2S 0.00004 -0.00003 -0.00016 -0.00016 -0.00019 93 8 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00001 94 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 95 9 H 1S -0.00002 0.00003 -0.00003 0.00008 0.00000 96 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 97 10 H 1S 0.00000 0.00002 0.00001 -0.00011 0.00014 98 2S -0.00004 0.00003 -0.00016 -0.00017 0.00019 99 11 H 1S -0.00002 0.00007 -0.00002 -0.00005 0.00005 100 2S 0.00001 -0.00003 0.00006 -0.00037 0.00026 101 12 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 102 2S -0.00010 0.00003 0.00008 0.00038 0.00043 103 13 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 104 2S 0.00005 -0.00009 0.00008 0.00039 -0.00042 105 14 H 1S 0.00007 -0.00001 -0.00002 -0.00004 -0.00005 106 2S -0.00003 0.00001 0.00006 -0.00036 -0.00027 107 15 C 1S -0.00001 0.00000 -0.00015 0.71098 -0.69344 108 2S 0.00004 0.00025 -0.00042 0.03515 -0.03537 109 2PX 0.00008 -0.00027 -0.00001 -0.00032 0.00027 110 2PY 0.00000 0.00016 0.00014 0.00022 0.00013 111 2PZ -0.00005 0.00017 0.00000 0.00054 -0.00062 112 3S 0.00039 -0.00206 0.00097 -0.00833 0.02091 113 3PX -0.00059 0.00106 -0.00072 -0.00014 -0.00040 114 3PY 0.00006 -0.00073 -0.00052 -0.00072 -0.00508 115 3PZ 0.00047 -0.00068 0.00075 -0.00108 0.00365 116 4XX -0.00005 0.00013 0.00007 -0.00641 0.00597 117 4YY -0.00011 0.00008 -0.00004 -0.00644 0.00564 118 4ZZ -0.00004 0.00005 -0.00006 -0.00640 0.00592 119 4XY -0.00001 -0.00009 0.00004 -0.00007 -0.00005 120 4XZ 0.00002 -0.00007 -0.00015 -0.00017 0.00015 121 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00002 122 16 O 1S -0.11975 0.98547 -0.00008 -0.00004 0.00015 123 2S -0.00304 0.02555 -0.00008 0.00001 0.00046 124 2PX -0.00003 0.00024 0.00008 -0.00008 0.00005 125 2PY 0.00012 -0.00085 0.00000 -0.00003 -0.00004 126 2PZ 0.00003 -0.00009 -0.00006 0.00007 -0.00001 127 3S -0.00172 0.01291 0.00171 0.00052 -0.00428 128 3PX -0.00015 0.00036 -0.00059 0.00047 -0.00079 129 3PY -0.00006 -0.00039 0.00011 0.00059 0.00051 130 3PZ 0.00003 -0.00015 0.00043 -0.00024 0.00001 131 4XX 0.00101 -0.00813 -0.00019 -0.00020 0.00042 132 4YY 0.00096 -0.00821 -0.00052 -0.00005 0.00042 133 4ZZ 0.00101 -0.00812 -0.00007 -0.00009 0.00036 134 4XY 0.00001 -0.00001 -0.00017 0.00009 -0.00015 135 4XZ 0.00002 0.00004 0.00017 0.00028 -0.00033 136 4YZ -0.00001 0.00001 0.00018 -0.00005 0.00012 137 17 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 138 2S 0.00017 0.00022 0.04856 -0.00063 -0.00001 139 2PX 0.00011 0.00014 0.00075 0.00005 0.00000 140 2PY -0.00032 0.00025 0.00000 0.00000 0.00012 141 2PZ -0.00011 -0.00014 -0.00055 -0.00008 0.00000 142 3S -0.00168 -0.00215 -0.01419 0.00283 0.00004 143 3PX -0.00036 -0.00045 -0.00099 0.00136 0.00002 144 3PY 0.00085 -0.00067 0.00000 0.00000 0.00018 145 3PZ 0.00036 0.00046 0.00022 -0.00067 -0.00001 146 4XX 0.00008 0.00011 -0.00869 0.00008 0.00000 147 4YY 0.00027 0.00034 -0.00878 -0.00001 0.00000 148 4ZZ 0.00007 0.00009 -0.00871 -0.00005 0.00000 149 4XY -0.00013 0.00011 0.00000 0.00000 0.00000 150 4XZ -0.00007 -0.00008 0.00003 -0.00022 0.00000 151 4YZ 0.00014 -0.00011 0.00000 0.00000 0.00002 152 18 C 1S 0.00000 -0.00001 -0.00015 0.69308 0.71133 153 2S 0.00023 0.00010 -0.00042 0.03424 0.03625 154 2PX -0.00028 0.00001 -0.00001 -0.00032 -0.00028 155 2PY -0.00015 -0.00004 -0.00014 -0.00023 0.00013 156 2PZ 0.00017 -0.00001 0.00000 0.00053 0.00064 157 3S -0.00209 -0.00011 0.00097 -0.00779 -0.02111 158 3PX 0.00117 -0.00032 -0.00072 -0.00015 0.00040 159 3PY 0.00073 0.00012 0.00052 0.00085 -0.00505 160 3PZ -0.00077 0.00029 0.00075 -0.00099 -0.00368 161 4XX 0.00014 -0.00002 0.00007 -0.00626 -0.00613 162 4YY 0.00011 -0.00009 -0.00004 -0.00630 -0.00580 163 4ZZ 0.00006 -0.00003 -0.00006 -0.00625 -0.00609 164 4XY 0.00009 0.00003 -0.00004 0.00007 -0.00005 165 4XZ -0.00008 0.00001 -0.00015 -0.00017 -0.00015 166 4YZ -0.00006 -0.00003 -0.00001 0.00011 0.00003 167 19 H 1S 0.00005 0.00011 0.00006 -0.00022 0.00011 168 2S 0.00011 0.00010 0.00034 0.00162 -0.00050 169 20 H 1S 0.00009 0.00012 -0.00007 -0.00013 0.00000 170 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 171 21 H 1S 0.00010 0.00013 -0.00019 -0.00008 0.00000 172 2S 0.00005 0.00007 0.00242 0.00011 0.00000 173 22 H 1S 0.00010 0.00007 0.00006 -0.00022 -0.00011 174 2S 0.00007 0.00013 0.00034 0.00160 0.00054 175 23 O 1S 0.98547 0.11976 -0.00008 -0.00004 -0.00015 176 2S 0.02553 0.00316 -0.00008 0.00003 -0.00046 177 2PX 0.00024 0.00002 0.00008 -0.00008 -0.00005 178 2PY 0.00085 0.00009 0.00000 0.00003 -0.00004 179 2PZ -0.00009 0.00000 -0.00006 0.00007 0.00001 180 3S 0.01294 0.00142 0.00171 0.00041 0.00429 181 3PX 0.00039 -0.00006 -0.00059 0.00045 0.00080 182 3PY 0.00037 0.00015 -0.00011 -0.00060 0.00049 183 3PZ -0.00015 0.00000 0.00043 -0.00024 -0.00002 184 4XX -0.00813 -0.00097 -0.00019 -0.00019 -0.00042 185 4YY -0.00820 -0.00103 -0.00051 -0.00004 -0.00042 186 4ZZ -0.00813 -0.00096 -0.00007 -0.00008 -0.00036 187 4XY 0.00001 -0.00001 0.00017 -0.00008 -0.00015 188 4XZ 0.00003 0.00003 0.00017 0.00028 0.00034 189 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18715 -10.18712 -10.18684 -10.18667 -10.16896 1 1 C 1S 0.06066 0.90779 -0.33600 -0.21374 -0.01154 2 2S 0.00207 0.04682 -0.01705 -0.01146 -0.00077 3 2PX -0.00003 -0.00015 -0.00005 0.00009 0.00002 4 2PY -0.00027 0.00049 -0.00015 -0.00022 -0.00007 5 2PZ 0.00011 -0.00021 0.00012 0.00003 -0.00022 6 3S 0.00568 -0.02389 0.00853 0.01180 0.00266 7 3PX 0.00035 0.00110 0.00092 0.00136 -0.00056 8 3PY 0.00354 -0.00576 0.00105 0.00379 0.00059 9 3PZ 0.00018 -0.00086 -0.00112 -0.00101 0.00141 10 4XX -0.00086 -0.00812 0.00289 0.00161 0.00003 11 4YY -0.00076 -0.00774 0.00290 0.00162 0.00010 12 4ZZ -0.00082 -0.00788 0.00284 0.00164 -0.00009 13 4XY -0.00002 0.00005 -0.00005 -0.00005 0.00001 14 4XZ -0.00009 -0.00005 0.00014 0.00009 0.00004 15 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116 4XX -0.00428 117 4YY 0.00771 118 4ZZ -0.00641 119 4XY 0.01188 120 4XZ 0.01192 121 4YZ 0.01306 122 16 O 1S 1.99239 123 2S 0.89948 124 2PX 0.91384 125 2PY 0.95072 126 2PZ 1.03273 127 3S 1.02315 128 3PX 0.50560 129 3PY 0.56727 130 3PZ 0.60007 131 4XX 0.00219 132 4YY -0.00148 133 4ZZ -0.00788 134 4XY 0.00777 135 4XZ 0.00380 136 4YZ 0.00595 137 17 C 1S 1.99201 138 2S 0.71441 139 2PX 0.70973 140 2PY 0.51692 141 2PZ 0.73159 142 3S 0.46943 143 3PX 0.23148 144 3PY 0.10867 145 3PZ 0.24874 146 4XX 0.01211 147 4YY 0.00097 148 4ZZ 0.01387 149 4XY 0.01754 150 4XZ 0.00776 151 4YZ 0.01663 152 18 C 1S 1.99235 153 2S 0.70388 154 2PX 0.59069 155 2PY 0.75200 156 2PZ 0.65211 157 3S 0.49971 158 3PX 0.22992 159 3PY 0.17290 160 3PZ 0.28472 161 4XX -0.00429 162 4YY 0.00767 163 4ZZ -0.00639 164 4XY 0.01190 165 4XZ 0.01191 166 4YZ 0.01306 167 19 H 1S 0.53159 168 2S 0.30280 169 20 H 1S 0.53879 170 2S 0.31007 171 21 H 1S 0.53920 172 2S 0.31089 173 22 H 1S 0.53160 174 2S 0.30281 175 23 O 1S 1.99239 176 2S 0.89948 177 2PX 0.91382 178 2PY 0.95093 179 2PZ 1.03255 180 3S 1.02312 181 3PX 0.50551 182 3PY 0.56745 183 3PZ 0.59990 184 4XX 0.00219 185 4YY -0.00150 186 4ZZ -0.00786 187 4XY 0.00779 188 4XZ 0.00380 189 4YZ 0.00596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.034203 0.528057 -0.040504 -0.023552 -0.038499 0.365931 2 C 0.528057 4.882476 0.551387 -0.040445 -0.029317 -0.024941 3 C -0.040504 0.551387 4.882627 0.527972 -0.024911 -0.029280 4 C -0.023552 -0.040445 0.527972 5.034361 0.365857 -0.038511 5 C -0.038499 -0.029317 -0.024911 0.365857 5.086212 0.334341 6 C 0.365931 -0.024941 -0.029280 -0.038511 0.334341 5.085925 7 H 0.361982 -0.036891 0.006847 0.000278 0.005494 -0.051174 8 H -0.050526 0.368952 -0.050678 0.005936 -0.000131 0.005176 9 H 0.005939 -0.050665 0.368953 -0.050513 0.005178 -0.000132 10 H 0.000279 0.006846 -0.036883 0.361973 -0.051176 0.005492 11 H 0.002014 0.000772 0.004046 -0.039221 0.358994 -0.030689 12 H -0.033054 -0.006297 0.002370 0.002066 -0.035454 0.363303 13 H 0.002080 0.002356 -0.006268 -0.032985 0.363276 -0.035406 14 H -0.039134 0.004049 0.000770 0.002026 -0.030681 0.359043 15 C -0.012616 -0.036054 -0.021789 0.159145 -0.025182 -0.012958 16 O -0.000166 0.002950 0.003107 -0.032969 0.000865 0.000257 17 C 0.000365 -0.000105 -0.000097 0.000366 -0.000034 -0.000033 18 C 0.158987 -0.021653 -0.036131 -0.012664 -0.013002 -0.025103 19 H 0.002268 0.001387 0.000172 -0.034906 -0.002569 0.000142 20 H 0.001401 -0.000753 -0.000771 0.001402 -0.000039 -0.000039 21 H -0.000134 0.000461 0.000462 -0.000134 0.000005 0.000005 22 H -0.034827 0.000162 0.001389 0.002271 0.000141 -0.002536 23 O -0.032952 0.003089 0.002958 -0.000166 0.000257 0.000865 7 8 9 10 11 12 1 C 0.361982 -0.050526 0.005939 0.000279 0.002014 -0.033054 2 C -0.036891 0.368952 -0.050665 0.006846 0.000772 -0.006297 3 C 0.006847 -0.050678 0.368953 -0.036883 0.004046 0.002370 4 C 0.000278 0.005936 -0.050513 0.361973 -0.039221 0.002066 5 C 0.005494 -0.000131 0.005178 -0.051176 0.358994 -0.035454 6 C -0.051174 0.005176 -0.000132 0.005492 -0.030689 0.363303 7 H 0.607334 -0.007364 -0.000140 -0.000004 -0.000179 -0.000890 8 H -0.007364 0.612730 -0.007235 -0.000140 0.000015 -0.000024 9 H -0.000140 -0.007235 0.612709 -0.007365 -0.000175 0.000005 10 H -0.000004 -0.000140 -0.007365 0.607367 -0.001351 -0.000119 11 H -0.000179 0.000015 -0.000175 -0.001351 0.627374 0.004912 12 H -0.000890 -0.000024 0.000005 -0.000119 0.004912 0.608934 13 H -0.000119 0.000006 -0.000025 -0.000908 -0.042680 -0.011022 14 H -0.001376 -0.000175 0.000015 -0.000179 -0.012263 -0.042679 15 C 0.001634 0.000525 0.000653 -0.014500 -0.006448 0.000492 16 O -0.000020 -0.000046 0.000098 0.001664 0.000187 -0.000001 17 C -0.000118 -0.000236 -0.000233 -0.000118 -0.000011 0.000001 18 C -0.014476 0.000660 0.000523 0.001641 0.000643 0.002908 19 H -0.000062 0.000013 -0.000176 -0.000549 0.008662 0.000025 20 H -0.000006 0.001130 0.001122 -0.000006 -0.000003 0.000002 21 H 0.000001 -0.000005 -0.000005 0.000001 0.000000 0.000000 22 H -0.000541 -0.000176 0.000013 -0.000062 -0.000591 -0.000344 23 O 0.001671 0.000093 -0.000045 -0.000020 -0.000005 -0.000042 13 14 15 16 17 18 1 C 0.002080 -0.039134 -0.012616 -0.000166 0.000365 0.158987 2 C 0.002356 0.004049 -0.036054 0.002950 -0.000105 -0.021653 3 C -0.006268 0.000770 -0.021789 0.003107 -0.000097 -0.036131 4 C -0.032985 0.002026 0.159145 -0.032969 0.000366 -0.012664 5 C 0.363276 -0.030681 -0.025182 0.000865 -0.000034 -0.013002 6 C -0.035406 0.359043 -0.012958 0.000257 -0.000033 -0.025103 7 H -0.000119 -0.001376 0.001634 -0.000020 -0.000118 -0.014476 8 H 0.000006 -0.000175 0.000525 -0.000046 -0.000236 0.000660 9 H -0.000025 0.000015 0.000653 0.000098 -0.000233 0.000523 10 H -0.000908 -0.000179 -0.014500 0.001664 -0.000118 0.001641 11 H -0.042680 -0.012263 -0.006448 0.000187 -0.000011 0.000643 12 H -0.011022 -0.042679 0.000492 -0.000001 0.000001 0.002908 13 H 0.608856 0.004897 0.002911 -0.000042 0.000001 0.000494 14 H 0.004897 0.627221 0.000638 -0.000005 -0.000011 -0.006423 15 C 0.002911 0.000638 4.932031 0.226578 -0.053351 0.471545 16 O -0.000042 -0.000005 0.226578 8.234617 0.250653 -0.036293 17 C 0.000001 -0.000011 -0.053351 0.250653 4.669220 -0.053327 18 C 0.000494 -0.006423 0.471545 -0.036293 -0.053327 4.932001 19 H -0.000344 -0.000583 0.367977 -0.034803 0.005551 -0.040665 20 H 0.000002 -0.000003 0.003751 -0.044646 0.361537 0.003751 21 H 0.000000 0.000000 0.004158 -0.037558 0.355658 0.004156 22 H 0.000025 0.008622 -0.040676 0.002059 0.005552 0.367985 23 O -0.000001 0.000186 -0.036302 -0.040869 0.250631 0.226591 19 20 21 22 23 1 C 0.002268 0.001401 -0.000134 -0.034827 -0.032952 2 C 0.001387 -0.000753 0.000461 0.000162 0.003089 3 C 0.000172 -0.000771 0.000462 0.001389 0.002958 4 C -0.034906 0.001402 -0.000134 0.002271 -0.000166 5 C -0.002569 -0.000039 0.000005 0.000141 0.000257 6 C 0.000142 -0.000039 0.000005 -0.002536 0.000865 7 H -0.000062 -0.000006 0.000001 -0.000541 0.001671 8 H 0.000013 0.001130 -0.000005 -0.000176 0.000093 9 H -0.000176 0.001122 -0.000005 0.000013 -0.000045 10 H -0.000549 -0.000006 0.000001 -0.000062 -0.000020 11 H 0.008662 -0.000003 0.000000 -0.000591 -0.000005 12 H 0.000025 0.000002 0.000000 -0.000344 -0.000042 13 H -0.000344 0.000002 0.000000 0.000025 -0.000001 14 H -0.000583 -0.000003 0.000000 0.008622 0.000186 15 C 0.367977 0.003751 0.004158 -0.040676 -0.036302 16 O -0.034803 -0.044646 -0.037558 0.002059 -0.040869 17 C 0.005551 0.361537 0.355658 0.005552 0.250631 18 C -0.040665 0.003751 0.004156 0.367985 0.226591 19 H 0.562689 -0.000344 0.000066 -0.001618 0.002057 20 H -0.000344 0.626052 -0.059682 -0.000344 -0.044650 21 H 0.000066 -0.059682 0.620124 0.000066 -0.037553 22 H -0.001618 -0.000344 0.000066 0.562640 -0.034803 23 O 0.002057 -0.044650 -0.037553 -0.034803 8.234549 Mulliken charges: 1 1 C -0.157540 2 C -0.105823 3 C -0.105746 4 C -0.157587 5 C -0.269625 6 C -0.269678 7 H 0.128120 8 H 0.121500 9 H 0.121501 10 H 0.128114 11 H 0.125997 12 H 0.144905 13 H 0.144896 14 H 0.126045 15 C 0.087837 16 O -0.495618 17 C 0.208138 18 C 0.087853 19 H 0.165610 20 H 0.151138 21 H 0.149907 22 H 0.165594 23 O -0.495537 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029420 2 C 0.015677 3 C 0.015755 4 C -0.029473 5 C 0.001267 6 C 0.001272 15 C 0.253447 16 O -0.495618 17 C 0.509183 18 C 0.253447 23 O -0.495537 APT charges: 1 1 C -0.481941 2 C -0.497434 3 C -0.497437 4 C -0.482339 5 C -0.945553 6 C -0.946122 7 H 0.466464 8 H 0.489136 9 H 0.489243 10 H 0.466597 11 H 0.407278 12 H 0.558121 13 H 0.558397 14 H 0.407951 15 C -0.353727 16 O -0.332980 17 C -0.524210 18 C -0.353590 19 H 0.483184 20 H 0.304595 21 H 0.634299 22 H 0.483019 23 O -0.332950 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015477 2 C -0.008298 3 C -0.008194 4 C -0.015742 5 C 0.020122 6 C 0.019950 15 C 0.129457 16 O -0.332980 17 C 0.414683 18 C 0.129429 23 O -0.332950 Electronic spatial extent (au): = 1410.9530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4375 Y= 0.0004 Z= -0.6649 Tot= 0.7960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6217 YY= -66.2819 ZZ= -62.7840 XY= 0.0039 XZ= -3.8745 YZ= -0.0041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0591 YY= -1.7193 ZZ= 1.7785 XY= 0.0039 XZ= -3.8745 YZ= -0.0041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3778 YYY= 0.0115 ZZZ= -3.1452 XYY= 4.3892 XXY= -0.0116 XXZ= 2.2980 XZZ= -9.8022 YZZ= -0.0055 YYZ= -2.9589 XYZ= 0.0155 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7507 YYYY= -455.1833 ZZZZ= -374.2068 XXXY= 0.0560 XXXZ= -9.5811 YYYX= -0.0018 YYYZ= -0.0025 ZZZX= -10.5997 ZZZY= 0.0255 XXYY= -266.3933 XXZZ= -239.6023 YYZZ= -133.3058 XXYZ= -0.0115 YYXZ= -2.6254 ZZXY= -0.0094 N-N= 6.585965999919D+02 E-N=-2.482261802709D+03 KE= 4.957888915239D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163925 29.027135 2 O -19.163910 29.027144 3 O -10.286471 15.889738 4 O -10.242685 15.882576 5 O -10.242150 15.893706 6 O -10.187147 15.884799 7 O -10.187119 15.886157 8 O -10.186840 15.885259 9 O -10.186674 15.891356 10 O -10.168961 15.876888 11 O -10.168452 15.886275 12 O -1.082309 2.281219 13 O -0.993401 2.765556 14 O -0.837180 1.387729 15 O -0.757758 1.701606 16 O -0.738135 1.479142 17 O -0.733933 1.508552 18 O -0.638596 1.878860 19 O -0.608266 1.658314 20 O -0.605054 1.474368 21 O -0.588938 1.404282 22 O -0.528069 1.220472 23 O -0.500986 1.094927 24 O -0.491880 1.131263 25 O -0.473672 1.379923 26 O -0.455847 1.073880 27 O -0.443134 1.579042 28 O -0.425382 1.499225 29 O -0.410450 1.463105 30 O -0.399128 1.225090 31 O -0.392703 1.412228 32 O -0.383716 1.619651 33 O -0.360424 1.477611 34 O -0.355810 1.406715 35 O -0.342297 2.176973 36 O -0.331836 1.832266 37 O -0.323121 1.598535 38 O -0.319423 1.390194 39 O -0.273355 1.543265 40 O -0.198836 1.476892 41 O -0.186855 1.722523 42 V 0.005905 1.530568 43 V 0.019140 1.559328 44 V 0.078052 0.905527 45 V 0.101105 1.301750 46 V 0.106961 1.765950 47 V 0.113297 0.959910 48 V 0.129692 1.412501 49 V 0.136525 1.020824 50 V 0.141414 1.650939 51 V 0.145593 1.327003 52 V 0.165787 1.507061 53 V 0.171154 1.265987 54 V 0.177464 2.082556 55 V 0.186022 1.325516 56 V 0.193985 1.257292 57 V 0.201051 1.189983 58 V 0.204936 1.856792 59 V 0.242664 1.294999 60 V 0.243550 1.343974 61 V 0.246191 1.480185 62 V 0.309010 1.659762 63 V 0.313275 1.479271 64 V 0.327745 1.969805 65 V 0.360824 2.360909 66 V 0.434753 1.985449 67 V 0.467525 1.773654 68 V 0.477515 1.914430 69 V 0.497619 1.773271 70 V 0.506225 2.036868 71 V 0.524943 2.185507 72 V 0.535788 2.539175 73 V 0.537495 1.838736 74 V 0.567301 1.920657 75 V 0.568539 2.043277 76 V 0.577410 1.970297 77 V 0.583367 2.334243 78 V 0.604443 2.046102 79 V 0.641520 2.022068 80 V 0.652256 2.614723 81 V 0.659481 2.489098 82 V 0.688230 2.482685 83 V 0.702218 2.264275 84 V 0.726561 2.407049 85 V 0.744894 2.523424 86 V 0.774377 2.629946 87 V 0.775842 2.354859 88 V 0.801046 2.693033 89 V 0.816280 2.476795 90 V 0.837205 2.554212 91 V 0.837926 2.585267 92 V 0.848563 2.561699 93 V 0.848830 2.763694 94 V 0.863260 2.745751 95 V 0.864882 2.527509 96 V 0.880466 2.371965 97 V 0.884232 2.797962 98 V 0.892387 2.698358 99 V 0.893278 2.453123 100 V 0.907811 2.747222 101 V 0.938201 2.571872 102 V 0.944807 2.524912 103 V 0.954404 2.755072 104 V 0.962576 2.529796 105 V 0.982515 2.442107 106 V 1.029823 2.689898 107 V 1.064499 2.450583 108 V 1.086197 2.993778 109 V 1.122047 2.876814 110 V 1.144971 2.503586 111 V 1.147244 2.554014 112 V 1.196515 2.585658 113 V 1.224627 2.451509 114 V 1.231678 2.878958 115 V 1.245543 2.476678 116 V 1.297545 2.511459 117 V 1.344880 2.607340 118 V 1.374608 3.124039 119 V 1.431242 2.578178 120 V 1.440055 2.656857 121 V 1.463554 2.576030 122 V 1.476261 2.705089 123 V 1.480391 2.654453 124 V 1.543916 2.793815 125 V 1.580675 2.915783 126 V 1.633081 2.802448 127 V 1.652869 2.866809 128 V 1.657422 2.802571 129 V 1.710520 2.860744 130 V 1.726677 2.975122 131 V 1.756332 2.871314 132 V 1.763782 3.101007 133 V 1.787045 3.000074 134 V 1.854257 3.079609 135 V 1.867206 3.244151 136 V 1.890531 3.359570 137 V 1.904204 3.244834 138 V 1.937025 3.850715 139 V 1.971031 3.351345 140 V 1.985192 3.390032 141 V 1.994310 3.626699 142 V 2.016955 3.348341 143 V 2.027830 3.710821 144 V 2.029073 3.573703 145 V 2.070502 3.515143 146 V 2.094905 3.415656 147 V 2.120259 3.509970 148 V 2.152156 3.660247 149 V 2.172380 3.668543 150 V 2.198775 3.524844 151 V 2.241535 3.550086 152 V 2.248798 3.642778 153 V 2.288116 3.666649 154 V 2.297401 3.636068 155 V 2.319274 3.622336 156 V 2.328060 3.671638 157 V 2.367172 3.733084 158 V 2.407000 3.698370 159 V 2.410581 3.830571 160 V 2.447906 3.862741 161 V 2.458489 3.838722 162 V 2.462172 3.861027 163 V 2.514939 3.921611 164 V 2.548348 4.009727 165 V 2.594703 4.321161 166 V 2.632914 4.380513 167 V 2.658550 4.255508 168 V 2.685503 4.264633 169 V 2.695413 4.394332 170 V 2.700853 4.328892 171 V 2.735209 4.248798 172 V 2.755535 4.280734 173 V 2.839747 4.447644 174 V 2.853378 4.626827 175 V 2.869583 4.634580 176 V 2.939324 4.756061 177 V 3.125359 4.954844 178 V 3.133024 4.821109 179 V 4.016033 10.859745 180 V 4.118503 10.602878 181 V 4.151346 10.153155 182 V 4.247210 10.260611 183 V 4.287132 10.374715 184 V 4.389942 10.568791 185 V 4.421265 10.507529 186 V 4.464697 10.424638 187 V 4.521879 10.546718 188 V 4.645691 10.713020 189 V 4.892521 11.635709 Total kinetic energy from orbitals= 4.957888915239D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.820 -0.014 173.593 16.423 0.009 165.677 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 0.011026895 -0.001685576 -0.018215791 2 6 -0.004977874 -0.015210479 0.013662294 3 6 -0.004997440 0.015208265 0.013688585 4 6 0.011013104 0.001649471 -0.018198053 5 6 -0.014002272 -0.008926507 -0.000142204 6 6 -0.014046524 0.008918590 -0.000098460 7 1 -0.001646524 0.000162894 0.003615446 8 1 0.001471514 0.000389117 -0.000140056 9 1 0.001475667 -0.000388336 -0.000144834 10 1 -0.001644610 -0.000141099 0.003603479 11 1 0.000741551 -0.000240689 0.004969311 12 1 0.005669740 -0.002512461 -0.003750007 13 1 0.005667523 0.002526241 -0.003736295 14 1 0.000762036 0.000218978 0.004959313 15 6 0.004298608 -0.014557463 0.020467338 16 8 0.003955078 0.018079806 -0.000488640 17 6 -0.022884987 -0.000022744 -0.021282162 18 6 0.004289874 0.014586110 0.020455994 19 1 0.000379828 0.003920776 -0.011779415 20 1 0.008493345 0.000000927 -0.002828094 21 1 0.000568563 0.000007664 0.007634121 22 1 0.000389153 -0.003913943 -0.011784235 23 8 0.003997752 -0.018069540 -0.000467635 ------------------------------------------------------------------- Cartesian Forces: Max 0.022884987 RMS 0.009286571 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015483749 RMS 0.003588983 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 --- -0.04159 0.00021 0.00189 0.00241 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02371 0.02529 0.02906 0.03345 0.03487 Eigenvalues --- 0.03607 0.04079 0.04375 0.04644 0.05190 Eigenvalues --- 0.05195 0.05538 0.07206 0.07277 0.07505 Eigenvalues --- 0.07649 0.07882 0.08527 0.09269 0.09516 Eigenvalues --- 0.09588 0.10109 0.10659 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14579 0.18653 0.19120 Eigenvalues --- 0.23562 0.25506 0.25894 0.26152 0.28654 Eigenvalues --- 0.29816 0.29994 0.30414 0.31511 0.31907 Eigenvalues --- 0.32175 0.32740 0.33970 0.35267 0.35276 Eigenvalues --- 0.35973 0.36063 0.37417 0.38795 0.39132 Eigenvalues --- 0.41539 0.41725 0.43878 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D69 D64 1 0.55194 0.55164 -0.18649 0.18633 0.14248 D82 R18 D1 D29 D2 1 -0.14231 -0.13197 -0.12187 0.12185 -0.12040 RFO step: Lambda0=4.201862659D-03 Lambda=-1.19674585D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03928725 RMS(Int)= 0.00049452 Iteration 2 RMS(Cart)= 0.00048680 RMS(Int)= 0.00016023 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62360 0.01187 0.00000 -0.00456 -0.00469 2.61891 R2 2.85362 0.00361 0.00000 0.00567 0.00562 2.85924 R3 2.05831 -0.00041 0.00000 -0.00073 -0.00073 2.05758 R4 4.04903 0.00086 0.00000 0.18331 0.18343 4.23246 R5 2.66058 -0.01154 0.00000 0.00285 0.00256 2.66313 R6 2.05228 0.00072 0.00000 0.00192 0.00192 2.05420 R7 2.62370 0.01188 0.00000 -0.00459 -0.00473 2.61898 R8 2.05227 0.00071 0.00000 0.00192 0.00192 2.05419 R9 2.85375 0.00359 0.00000 0.00560 0.00555 2.85930 R10 2.05838 -0.00043 0.00000 -0.00077 -0.00077 2.05761 R11 4.04678 0.00086 0.00000 0.18390 0.18403 4.23081 R12 2.91500 0.00338 0.00000 0.01879 0.01867 2.93367 R13 2.08952 -0.00452 0.00000 -0.01019 -0.01019 2.07932 R14 2.09998 -0.00711 0.00000 -0.01742 -0.01742 2.08256 R15 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08259 R16 2.08946 -0.00452 0.00000 -0.01018 -0.01018 2.07928 R17 2.66733 -0.00895 0.00000 -0.03081 -0.03089 2.63643 R18 2.64449 0.00242 0.00000 -0.02302 -0.02286 2.62163 R19 2.02816 0.00528 0.00000 0.00884 0.00884 2.03700 R20 2.74586 -0.01548 0.00000 -0.04365 -0.04345 2.70241 R21 2.07464 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R22 2.07333 -0.00178 0.00000 0.00231 0.00231 2.07564 R23 2.74591 -0.01548 0.00000 -0.04371 -0.04351 2.70240 R24 2.02807 0.00530 0.00000 0.00889 0.00889 2.03696 R25 2.66717 -0.00893 0.00000 -0.03071 -0.03079 2.63638 A1 2.09450 0.00005 0.00000 0.00576 0.00591 2.10042 A2 2.09665 -0.00076 0.00000 -0.00756 -0.00771 2.08895 A3 1.70192 0.00253 0.00000 0.00335 0.00336 1.70528 A4 2.01610 -0.00078 0.00000 0.00429 0.00428 2.02038 A5 1.66227 0.00102 0.00000 -0.01257 -0.01273 1.64953 A6 1.71222 0.00001 0.00000 0.00311 0.00330 1.71552 A7 2.06024 -0.00029 0.00000 0.00497 0.00481 2.06505 A8 2.10992 -0.00012 0.00000 -0.00750 -0.00758 2.10234 A9 2.09696 0.00015 0.00000 -0.00216 -0.00228 2.09468 A10 2.06027 -0.00031 0.00000 0.00494 0.00479 2.06506 A11 2.09696 0.00015 0.00000 -0.00216 -0.00228 2.09469 A12 2.10985 -0.00011 0.00000 -0.00750 -0.00758 2.10228 A13 2.09470 0.00007 0.00000 0.00582 0.00597 2.10067 A14 2.09641 -0.00077 0.00000 -0.00750 -0.00764 2.08877 A15 1.70230 0.00253 0.00000 0.00321 0.00322 1.70552 A16 2.01590 -0.00079 0.00000 0.00431 0.00430 2.02019 A17 1.66225 0.00101 0.00000 -0.01270 -0.01286 1.64939 A18 1.71246 0.00002 0.00000 0.00306 0.00324 1.71571 A19 1.96889 -0.00151 0.00000 -0.00032 -0.00052 1.96836 A20 1.93878 -0.00148 0.00000 -0.00829 -0.00822 1.93056 A21 1.87891 0.00169 0.00000 0.00315 0.00321 1.88212 A22 1.92694 0.00172 0.00000 0.00928 0.00927 1.93620 A23 1.90620 0.00023 0.00000 -0.00336 -0.00322 1.90298 A24 1.83861 -0.00055 0.00000 -0.00063 -0.00066 1.83795 A25 1.96892 -0.00151 0.00000 -0.00031 -0.00051 1.96841 A26 1.87874 0.00169 0.00000 0.00315 0.00321 1.88195 A27 1.93892 -0.00148 0.00000 -0.00830 -0.00823 1.93069 A28 1.90611 0.00023 0.00000 -0.00333 -0.00319 1.90292 A29 1.92708 0.00171 0.00000 0.00919 0.00918 1.93625 A30 1.83854 -0.00054 0.00000 -0.00056 -0.00058 1.83796 A31 1.77942 0.00555 0.00000 0.01657 0.01648 1.79590 A32 1.88253 -0.00060 0.00000 -0.00880 -0.00859 1.87394 A33 1.53286 0.00226 0.00000 0.00140 0.00057 1.53343 A34 1.90612 -0.00306 0.00000 -0.00134 -0.00142 1.90470 A35 1.94730 0.00302 0.00000 0.03837 0.03850 1.98580 A36 2.29955 -0.00320 0.00000 -0.03817 -0.03826 2.26130 A37 1.86981 0.00120 0.00000 -0.00281 -0.00281 1.86700 A38 1.89743 0.00171 0.00000 0.01532 0.01502 1.91245 A39 1.88611 0.00077 0.00000 0.01881 0.01841 1.90452 A40 1.85877 0.00363 0.00000 0.01214 0.01204 1.87081 A41 2.03079 -0.00764 0.00000 -0.07379 -0.07371 1.95708 A42 1.89739 0.00171 0.00000 0.01535 0.01505 1.91244 A43 1.88609 0.00076 0.00000 0.01880 0.01841 1.90451 A44 1.88254 -0.00063 0.00000 -0.00888 -0.00866 1.87388 A45 1.53252 0.00228 0.00000 0.00164 0.00082 1.53333 A46 1.77864 0.00557 0.00000 0.01671 0.01662 1.79526 A47 2.29969 -0.00319 0.00000 -0.03818 -0.03826 2.26143 A48 1.90626 -0.00305 0.00000 -0.00136 -0.00144 1.90482 A49 1.94758 0.00302 0.00000 0.03824 0.03836 1.98594 A50 1.86979 0.00119 0.00000 -0.00283 -0.00284 1.86695 D1 0.61806 0.00355 0.00000 -0.01800 -0.01797 0.60010 D2 -2.71487 0.00203 0.00000 -0.04586 -0.04587 -2.76074 D3 -2.95043 -0.00061 0.00000 -0.01031 -0.01026 -2.96069 D4 -0.00018 -0.00214 0.00000 -0.03816 -0.03816 -0.03834 D5 -1.13632 0.00078 0.00000 -0.00662 -0.00641 -1.14273 D6 1.81394 -0.00074 0.00000 -0.03447 -0.03431 1.77963 D7 -0.58927 -0.00302 0.00000 0.01874 0.01866 -0.57061 D8 1.51483 -0.00252 0.00000 0.01652 0.01653 1.53136 D9 -2.76386 -0.00298 0.00000 0.01326 0.01330 -2.75056 D10 2.96037 0.00097 0.00000 0.01421 0.01409 2.97446 D11 -1.21872 0.00147 0.00000 0.01199 0.01196 -1.20676 D12 0.78577 0.00100 0.00000 0.00874 0.00874 0.79451 D13 1.18758 0.00059 0.00000 0.01625 0.01605 1.20363 D14 -2.99151 0.00109 0.00000 0.01403 0.01392 -2.97759 D15 -0.98702 0.00062 0.00000 0.01078 0.01069 -0.97633 D16 0.99874 -0.00063 0.00000 -0.00385 -0.00374 0.99500 D17 -2.95499 -0.00331 0.00000 -0.04668 -0.04663 -3.00162 D18 -1.00709 0.00049 0.00000 -0.00652 -0.00628 -1.01337 D19 -1.11731 -0.00138 0.00000 -0.00775 -0.00776 -1.12507 D20 1.21215 -0.00405 0.00000 -0.05059 -0.05065 1.16149 D21 -3.12314 -0.00025 0.00000 -0.01042 -0.01030 -3.13344 D22 3.12835 -0.00079 0.00000 -0.01011 -0.01009 3.11826 D23 -0.82538 -0.00347 0.00000 -0.05294 -0.05299 -0.87836 D24 1.12252 0.00034 0.00000 -0.01277 -0.01263 1.10989 D25 0.00063 0.00000 0.00000 -0.00003 -0.00003 0.00060 D26 2.95210 -0.00155 0.00000 -0.02834 -0.02847 2.92363 D27 -2.95110 0.00154 0.00000 0.02822 0.02835 -2.92275 D28 0.00038 -0.00001 0.00000 -0.00009 -0.00009 0.00029 D29 -0.61822 -0.00355 0.00000 0.01804 0.01801 -0.60021 D30 2.95099 0.00060 0.00000 0.01000 0.00995 2.96094 D31 1.13642 -0.00080 0.00000 0.00644 0.00623 1.14266 D32 2.71496 -0.00202 0.00000 0.04595 0.04597 2.76093 D33 0.00099 0.00214 0.00000 0.03791 0.03790 0.03889 D34 -1.81358 0.00073 0.00000 0.03435 0.03419 -1.77939 D35 0.58715 0.00301 0.00000 -0.01877 -0.01869 0.56846 D36 2.76143 0.00299 0.00000 -0.01317 -0.01321 2.74822 D37 -1.51716 0.00252 0.00000 -0.01651 -0.01652 -1.53367 D38 -2.96318 -0.00097 0.00000 -0.01389 -0.01377 -2.97695 D39 -0.78890 -0.00099 0.00000 -0.00830 -0.00829 -0.79720 D40 1.21570 -0.00146 0.00000 -0.01163 -0.01160 1.20410 D41 -1.19017 -0.00059 0.00000 -0.01605 -0.01585 -1.20602 D42 0.98411 -0.00061 0.00000 -0.01045 -0.01037 0.97374 D43 2.98871 -0.00108 0.00000 -0.01379 -0.01368 2.97503 D44 1.00597 -0.00050 0.00000 0.00645 0.00621 1.01218 D45 -1.00006 0.00063 0.00000 0.00380 0.00369 -0.99637 D46 2.95368 0.00331 0.00000 0.04671 0.04666 3.00035 D47 3.12230 0.00026 0.00000 0.01035 0.01023 3.13253 D48 1.11627 0.00138 0.00000 0.00770 0.00771 1.12398 D49 -1.21318 0.00407 0.00000 0.05062 0.05068 -1.16250 D50 -1.12354 -0.00034 0.00000 0.01269 0.01254 -1.11100 D51 -3.12957 0.00079 0.00000 0.01004 0.01003 -3.11955 D52 0.82417 0.00347 0.00000 0.05295 0.05300 0.87717 D53 0.00148 0.00000 0.00000 0.00002 0.00002 0.00150 D54 -2.08688 -0.00132 0.00000 -0.00147 -0.00151 -2.08840 D55 2.18254 -0.00176 0.00000 -0.00405 -0.00412 2.17842 D56 -2.17926 0.00176 0.00000 0.00401 0.00409 -2.17518 D57 2.01556 0.00044 0.00000 0.00252 0.00255 2.01811 D58 0.00180 0.00000 0.00000 -0.00005 -0.00005 0.00174 D59 2.09010 0.00132 0.00000 0.00150 0.00154 2.09164 D60 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D61 -2.01202 -0.00044 0.00000 -0.00257 -0.00260 -2.01463 D62 -1.89232 -0.00060 0.00000 -0.01098 -0.01106 -1.90337 D63 0.09631 0.00019 0.00000 -0.01354 -0.01345 0.08286 D64 2.77804 -0.00602 0.00000 -0.02799 -0.02807 2.74997 D65 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D66 -1.80605 -0.00094 0.00000 0.02731 0.02699 -1.77906 D67 1.92057 0.00471 0.00000 0.01438 0.01433 1.93491 D68 -1.91984 -0.00471 0.00000 -0.01427 -0.01421 -1.93405 D69 2.55651 -0.00564 0.00000 0.01305 0.01278 2.56929 D70 -0.00005 0.00000 0.00000 0.00012 0.00012 0.00007 D71 1.80803 0.00093 0.00000 -0.02760 -0.02728 1.78075 D72 0.00119 0.00000 0.00000 -0.00029 -0.00029 0.00091 D73 -2.55537 0.00564 0.00000 -0.01322 -0.01294 -2.56831 D74 1.88932 0.00395 0.00000 0.05223 0.05245 1.94178 D75 -2.17514 -0.00393 0.00000 -0.01703 -0.01731 -2.19244 D76 -0.15229 -0.00084 0.00000 0.02009 0.02009 -0.13220 D77 0.15226 0.00084 0.00000 -0.02002 -0.02002 0.13224 D78 -1.88938 -0.00396 0.00000 -0.05214 -0.05236 -1.94175 D79 2.17512 0.00393 0.00000 0.01710 0.01738 2.19249 D80 1.89210 0.00057 0.00000 0.01076 0.01084 1.90294 D81 -0.09623 -0.00019 0.00000 0.01335 0.01325 -0.08297 D82 -2.77889 0.00602 0.00000 0.02803 0.02813 -2.75077 Item Value Threshold Converged? Maximum Force 0.015484 0.000450 NO RMS Force 0.003589 0.000300 NO Maximum Displacement 0.190567 0.001800 NO RMS Displacement 0.039243 0.001200 NO Predicted change in Energy=-4.011346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032509 1.362096 0.324680 2 6 0 -0.656634 0.704919 1.485484 3 6 0 -0.656801 -0.704352 1.485837 4 6 0 -1.032145 -1.362044 0.325110 5 6 0 -2.098021 -0.776468 -0.575122 6 6 0 -2.098973 0.775961 -0.574432 7 1 0 -0.880755 2.436982 0.240257 8 1 0 -0.179522 1.248854 2.296742 9 1 0 -0.180053 -1.247992 2.297502 10 1 0 -0.880727 -2.437064 0.241586 11 1 0 -1.999506 -1.169131 -1.598272 12 1 0 -3.077313 1.134526 -0.215525 13 1 0 -3.076506 -1.136617 -0.218248 14 1 0 -2.002727 1.169698 -1.597364 15 6 0 0.672574 -0.694356 -0.963518 16 8 0 1.789628 -1.150725 -0.263279 17 6 0 2.441973 0.000892 0.278268 18 6 0 0.672228 0.692948 -0.964685 19 1 0 0.320401 -1.381639 -1.715554 20 1 0 2.339332 0.001850 1.370282 21 1 0 3.493682 0.000892 -0.038516 22 1 0 0.319077 1.378886 -1.717461 23 8 0 1.789034 1.151199 -0.265341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385867 0.000000 3 C 2.399927 1.409270 0.000000 4 C 2.724140 2.399960 1.385904 0.000000 5 C 2.553119 2.918595 2.515923 1.513078 0.000000 6 C 1.513045 2.515679 2.918201 2.553109 1.552430 7 H 1.088823 2.144962 3.386680 3.802988 3.531691 8 H 2.151613 1.087034 2.168035 3.380989 4.003770 9 H 3.381016 2.168032 1.087029 2.151604 3.486101 10 H 3.803099 3.386673 2.144900 1.088840 2.215038 11 H 3.322641 3.850314 3.395675 2.161573 1.100330 12 H 2.127165 2.989595 3.483530 3.272286 2.177205 13 H 3.273570 3.485647 2.990941 2.127314 1.102043 14 H 2.161618 3.395870 3.850936 3.323800 2.200369 15 C 2.965764 3.118072 2.786876 2.238847 2.798890 16 O 3.824189 3.533523 3.040341 2.890201 3.918051 17 C 3.731896 3.399174 3.399704 3.732196 4.684453 18 C 2.239721 2.787355 3.118305 2.965038 3.159940 19 H 3.677092 3.943978 3.415047 2.448280 2.741456 20 H 3.783234 3.079511 3.080404 3.784105 4.907186 21 H 4.740378 4.476980 4.477446 4.740562 5.670923 22 H 2.448960 3.415421 3.943772 3.675676 3.434072 23 O 2.890278 3.040698 3.534374 3.824143 4.349834 6 7 8 9 10 6 C 0.000000 7 H 2.215122 0.000000 8 H 3.485909 2.476390 0.000000 9 H 4.003330 4.278116 2.496847 0.000000 10 H 3.531790 4.874046 4.278007 2.476211 0.000000 11 H 2.200347 4.199505 4.932558 4.300428 2.498879 12 H 1.102058 2.594030 3.836893 4.515064 4.217842 13 H 2.177244 4.219260 4.517539 3.838077 2.593078 14 H 1.100309 2.498335 4.300512 4.933289 4.201113 15 C 3.161438 3.696915 3.889914 3.415807 2.627175 16 O 4.350880 4.500682 4.023586 3.232136 3.006718 17 C 4.684871 4.120255 3.536083 3.537236 4.121324 18 C 2.799775 2.627793 3.416346 3.890437 3.696449 19 H 3.436680 4.455316 4.823685 4.046348 2.527257 20 H 4.907108 4.192348 2.959388 2.961275 4.194167 21 H 5.671484 5.014773 4.528053 4.529130 5.015729 22 H 2.741714 2.528206 4.047139 4.823852 4.454084 23 O 3.918283 3.006100 3.232494 4.025120 4.501137 11 12 13 14 15 11 H 0.000000 12 H 2.894908 0.000000 13 H 1.750843 2.271144 0.000000 14 H 2.338831 1.750843 2.893795 0.000000 15 C 2.787173 4.238626 3.847937 3.321700 0.000000 16 O 4.017472 5.376966 4.866362 4.641778 1.395141 17 C 4.961561 5.656100 5.656329 4.963815 2.270721 18 C 3.317670 3.849063 4.237627 2.789795 1.387305 19 H 2.332571 4.486160 3.720341 3.452566 1.077934 20 H 5.386003 5.756542 5.757676 5.387417 2.951170 21 H 5.828971 6.670414 6.670352 5.831520 3.049205 22 H 3.447090 3.721691 4.483902 2.334300 2.234216 23 O 4.638284 4.866630 5.376783 4.018965 2.267159 16 17 18 19 20 16 O 0.000000 17 C 1.430053 0.000000 18 C 2.267088 2.270654 0.000000 19 H 2.078713 3.223008 2.234166 0.000000 20 H 2.073434 1.096827 2.951088 3.938592 0.000000 21 H 2.068946 1.098382 3.049153 3.846239 1.821327 22 H 3.267430 3.223117 1.077913 2.760526 3.938503 23 O 2.301926 1.430051 1.395110 3.267303 2.073425 21 22 23 21 H 0.000000 22 H 3.846536 0.000000 23 O 2.068932 2.078765 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042441 -1.362117 0.294542 2 6 0 0.700147 -0.704675 1.465539 3 6 0 0.700442 0.704595 1.465604 4 6 0 1.042319 1.362023 0.294434 5 6 0 2.081826 0.776173 -0.635949 6 6 0 2.082667 -0.776257 -0.634975 7 1 0 0.888233 -2.437006 0.214732 8 1 0 0.246508 -1.248407 2.290287 9 1 0 0.247270 1.248440 2.290529 10 1 0 0.888653 2.437040 0.215082 11 1 0 1.953972 1.168642 -1.655923 12 1 0 3.070889 -1.134838 -0.304268 13 1 0 3.070196 1.136304 -0.307423 14 1 0 1.957021 -1.170187 -1.654637 15 6 0 -0.698796 0.694232 -0.944521 16 8 0 -1.795220 1.150841 -0.212551 17 6 0 -2.431824 -0.000610 0.347757 18 6 0 -0.698601 -0.693072 -0.945419 19 1 0 -0.368330 1.381334 -1.706508 20 1 0 -2.297834 -0.001361 1.436368 21 1 0 -3.492205 -0.000578 0.061338 22 1 0 -0.367294 -1.379191 -1.707898 23 8 0 -1.794879 -1.151084 -0.214167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376859 1.0404055 0.9659248 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9123201635 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_TS_b3lyp_631Gd_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000101 -0.013862 0.000039 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121171 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004621832 -0.000743891 -0.006789972 2 6 -0.002930097 -0.004692608 0.004924047 3 6 -0.002936921 0.004694630 0.004932911 4 6 0.004605156 0.000721784 -0.006774444 5 6 -0.004704525 -0.002880819 0.000203917 6 6 -0.004720529 0.002881018 0.000218565 7 1 -0.000905351 0.000174650 0.001929565 8 1 0.000904829 0.000056909 -0.000291622 9 1 0.000906715 -0.000057259 -0.000293631 10 1 -0.000899828 -0.000167034 0.001920638 11 1 0.000421248 -0.000044170 0.001389096 12 1 0.001479306 -0.000606288 -0.001110981 13 1 0.001479358 0.000612444 -0.001105678 14 1 0.000431875 0.000034290 0.001384571 15 6 0.000447111 -0.006613514 0.006943890 16 8 0.001777936 0.004432253 -0.000189065 17 6 -0.005966597 -0.000007969 -0.006583249 18 6 0.000427728 0.006630579 0.006946145 19 1 0.000165262 0.002437054 -0.004641324 20 1 0.002963503 -0.000000162 -0.000671621 21 1 0.000467594 0.000002735 0.002492213 22 1 0.000175416 -0.002435583 -0.004642694 23 8 0.001788979 -0.004429049 -0.000191279 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946145 RMS 0.003205928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003880711 RMS 0.001174166 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 --- -0.04018 0.00021 0.00189 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02884 0.03274 0.03486 Eigenvalues --- 0.03607 0.04079 0.04366 0.04643 0.05189 Eigenvalues --- 0.05193 0.05489 0.07205 0.07277 0.07504 Eigenvalues --- 0.07635 0.07910 0.08526 0.09237 0.09515 Eigenvalues --- 0.09553 0.10090 0.10657 0.10977 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19099 Eigenvalues --- 0.23560 0.25519 0.25893 0.26145 0.28658 Eigenvalues --- 0.29815 0.29992 0.30415 0.31511 0.31907 Eigenvalues --- 0.32137 0.32740 0.33970 0.35267 0.35276 Eigenvalues --- 0.35973 0.36065 0.37512 0.38795 0.39130 Eigenvalues --- 0.41537 0.41741 0.43858 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D69 D64 1 -0.55907 -0.55883 0.17973 -0.17960 -0.14587 D82 R18 D1 D29 D2 1 0.14572 0.12720 0.11965 -0.11963 0.11606 RFO step: Lambda0=5.880814322D-04 Lambda=-2.36888082D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03502729 RMS(Int)= 0.00048711 Iteration 2 RMS(Cart)= 0.00053611 RMS(Int)= 0.00009790 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61891 0.00388 0.00000 -0.00446 -0.00451 2.61440 R2 2.85924 0.00121 0.00000 0.00301 0.00300 2.86224 R3 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R4 4.23246 0.00086 0.00000 0.10958 0.10962 4.34208 R5 2.66313 -0.00348 0.00000 0.00359 0.00349 2.66663 R6 2.05420 0.00021 0.00000 0.00080 0.00080 2.05499 R7 2.61898 0.00388 0.00000 -0.00457 -0.00462 2.61436 R8 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R9 2.85930 0.00121 0.00000 0.00293 0.00292 2.86223 R10 2.05761 -0.00011 0.00000 -0.00006 -0.00006 2.05755 R11 4.23081 0.00087 0.00000 0.11170 0.11174 4.34254 R12 2.93367 0.00109 0.00000 0.01025 0.01023 2.94390 R13 2.07932 -0.00124 0.00000 -0.00385 -0.00385 2.07547 R14 2.08256 -0.00187 0.00000 -0.00626 -0.00626 2.07629 R15 2.08259 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R16 2.07928 -0.00124 0.00000 -0.00383 -0.00383 2.07545 R17 2.63643 -0.00147 0.00000 -0.01147 -0.01149 2.62495 R18 2.62163 0.00189 0.00000 -0.00999 -0.00992 2.61171 R19 2.03700 0.00163 0.00000 0.00457 0.00457 2.04157 R20 2.70241 -0.00359 0.00000 -0.01185 -0.01181 2.69060 R21 2.07270 -0.00094 0.00000 0.00072 0.00072 2.07342 R22 2.07564 -0.00027 0.00000 0.00265 0.00265 2.07830 R23 2.70240 -0.00359 0.00000 -0.01193 -0.01189 2.69052 R24 2.03696 0.00163 0.00000 0.00463 0.00463 2.04159 R25 2.63638 -0.00147 0.00000 -0.01129 -0.01130 2.62507 A1 2.10042 -0.00011 0.00000 0.00304 0.00310 2.10351 A2 2.08895 -0.00032 0.00000 -0.00975 -0.00986 2.07909 A3 1.70528 0.00113 0.00000 0.00270 0.00273 1.70801 A4 2.02038 -0.00019 0.00000 0.00402 0.00406 2.02444 A5 1.64953 0.00032 0.00000 -0.00897 -0.00906 1.64048 A6 1.71552 0.00006 0.00000 0.01324 0.01333 1.72885 A7 2.06505 -0.00011 0.00000 0.00314 0.00308 2.06813 A8 2.10234 -0.00008 0.00000 -0.00571 -0.00587 2.09647 A9 2.09468 0.00005 0.00000 -0.00331 -0.00351 2.09118 A10 2.06506 -0.00011 0.00000 0.00321 0.00315 2.06820 A11 2.09469 0.00005 0.00000 -0.00334 -0.00352 2.09116 A12 2.10228 -0.00008 0.00000 -0.00572 -0.00588 2.09639 A13 2.10067 -0.00010 0.00000 0.00309 0.00315 2.10381 A14 2.08877 -0.00032 0.00000 -0.00960 -0.00970 2.07907 A15 1.70552 0.00112 0.00000 0.00225 0.00228 1.70780 A16 2.02019 -0.00020 0.00000 0.00415 0.00418 2.02437 A17 1.64939 0.00032 0.00000 -0.00921 -0.00929 1.64011 A18 1.71571 0.00007 0.00000 0.01313 0.01322 1.72893 A19 1.96836 -0.00044 0.00000 0.00028 0.00020 1.96856 A20 1.93056 -0.00058 0.00000 -0.00574 -0.00571 1.92486 A21 1.88212 0.00060 0.00000 0.00295 0.00298 1.88510 A22 1.93620 0.00055 0.00000 0.00187 0.00187 1.93807 A23 1.90298 0.00004 0.00000 0.00054 0.00057 1.90356 A24 1.83795 -0.00014 0.00000 0.00024 0.00023 1.83818 A25 1.96841 -0.00044 0.00000 0.00025 0.00016 1.96857 A26 1.88195 0.00060 0.00000 0.00298 0.00300 1.88495 A27 1.93069 -0.00058 0.00000 -0.00578 -0.00575 1.92494 A28 1.90292 0.00005 0.00000 0.00059 0.00063 1.90354 A29 1.93625 0.00054 0.00000 0.00180 0.00180 1.93805 A30 1.83796 -0.00014 0.00000 0.00032 0.00031 1.83826 A31 1.79590 0.00235 0.00000 0.01183 0.01183 1.80773 A32 1.87394 -0.00033 0.00000 -0.00536 -0.00529 1.86865 A33 1.53343 0.00095 0.00000 0.01017 0.00980 1.54324 A34 1.90470 -0.00104 0.00000 0.00235 0.00222 1.90692 A35 1.98580 0.00117 0.00000 0.02808 0.02803 2.01382 A36 2.26130 -0.00151 0.00000 -0.03780 -0.03777 2.22353 A37 1.86700 0.00056 0.00000 -0.00233 -0.00278 1.86421 A38 1.91245 0.00062 0.00000 0.00438 0.00442 1.91686 A39 1.90452 0.00032 0.00000 0.00997 0.00991 1.91444 A40 1.87081 0.00096 0.00000 0.00813 0.00774 1.87855 A41 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 A42 1.91244 0.00062 0.00000 0.00447 0.00451 1.91695 A43 1.90451 0.00032 0.00000 0.00997 0.00992 1.91442 A44 1.87388 -0.00034 0.00000 -0.00507 -0.00499 1.86889 A45 1.53333 0.00096 0.00000 0.01076 0.01042 1.54375 A46 1.79526 0.00235 0.00000 0.01211 0.01211 1.80737 A47 2.26143 -0.00151 0.00000 -0.03809 -0.03805 2.22338 A48 1.90482 -0.00104 0.00000 0.00221 0.00207 1.90690 A49 1.98594 0.00117 0.00000 0.02787 0.02780 2.01374 A50 1.86695 0.00055 0.00000 -0.00231 -0.00276 1.86419 D1 0.60010 0.00134 0.00000 -0.01168 -0.01167 0.58842 D2 -2.76074 0.00062 0.00000 -0.04219 -0.04220 -2.80294 D3 -2.96069 -0.00040 0.00000 -0.01808 -0.01801 -2.97870 D4 -0.03834 -0.00112 0.00000 -0.04859 -0.04853 -0.08688 D5 -1.14273 0.00029 0.00000 -0.00346 -0.00338 -1.14611 D6 1.77963 -0.00043 0.00000 -0.03397 -0.03391 1.74572 D7 -0.57061 -0.00117 0.00000 0.01220 0.01217 -0.55843 D8 1.53136 -0.00099 0.00000 0.01511 0.01510 1.54645 D9 -2.75056 -0.00111 0.00000 0.01411 0.01411 -2.73645 D10 2.97446 0.00053 0.00000 0.02153 0.02152 2.99598 D11 -1.20676 0.00072 0.00000 0.02443 0.02444 -1.18232 D12 0.79451 0.00059 0.00000 0.02344 0.02346 0.81796 D13 1.20363 0.00033 0.00000 0.01048 0.01042 1.21405 D14 -2.97759 0.00052 0.00000 0.01338 0.01335 -2.96425 D15 -0.97633 0.00039 0.00000 0.01239 0.01236 -0.96396 D16 0.99500 -0.00028 0.00000 -0.00271 -0.00268 0.99232 D17 -3.00162 -0.00160 0.00000 -0.04052 -0.04052 -3.04214 D18 -1.01337 -0.00004 0.00000 -0.00864 -0.00847 -1.02184 D19 -1.12507 -0.00043 0.00000 -0.00444 -0.00445 -1.12952 D20 1.16149 -0.00176 0.00000 -0.04225 -0.04229 1.11920 D21 -3.13344 -0.00019 0.00000 -0.01037 -0.01024 3.13950 D22 3.11826 -0.00031 0.00000 -0.00888 -0.00886 3.10940 D23 -0.87836 -0.00164 0.00000 -0.04669 -0.04670 -0.92506 D24 1.10989 -0.00007 0.00000 -0.01481 -0.01465 1.09524 D25 0.00060 0.00000 0.00000 -0.00033 -0.00033 0.00027 D26 2.92363 -0.00073 0.00000 -0.03082 -0.03088 2.89276 D27 -2.92275 0.00073 0.00000 0.03035 0.03041 -2.89233 D28 0.00029 0.00000 0.00000 -0.00013 -0.00013 0.00016 D29 -0.60021 -0.00134 0.00000 0.01210 0.01209 -0.58811 D30 2.96094 0.00039 0.00000 0.01758 0.01751 2.97845 D31 1.14266 -0.00029 0.00000 0.00334 0.00325 1.14591 D32 2.76093 -0.00062 0.00000 0.04241 0.04242 2.80335 D33 0.03889 0.00111 0.00000 0.04788 0.04784 0.08673 D34 -1.77939 0.00043 0.00000 0.03364 0.03358 -1.74581 D35 0.56846 0.00117 0.00000 -0.01210 -0.01208 0.55638 D36 2.74822 0.00112 0.00000 -0.01387 -0.01387 2.73435 D37 -1.53367 0.00099 0.00000 -0.01494 -0.01494 -1.54861 D38 -2.97695 -0.00053 0.00000 -0.02054 -0.02053 -2.99748 D39 -0.79720 -0.00058 0.00000 -0.02231 -0.02232 -0.81952 D40 1.20410 -0.00071 0.00000 -0.02338 -0.02339 1.18071 D41 -1.20602 -0.00033 0.00000 -0.00972 -0.00966 -1.21568 D42 0.97374 -0.00038 0.00000 -0.01148 -0.01145 0.96229 D43 2.97503 -0.00051 0.00000 -0.01256 -0.01252 2.96251 D44 1.01218 0.00004 0.00000 0.00866 0.00848 1.02067 D45 -0.99637 0.00028 0.00000 0.00281 0.00277 -0.99359 D46 3.00035 0.00161 0.00000 0.04061 0.04060 3.04095 D47 3.13253 0.00020 0.00000 0.01030 0.01018 -3.14048 D48 1.12398 0.00043 0.00000 0.00446 0.00447 1.12845 D49 -1.16250 0.00176 0.00000 0.04226 0.04230 -1.12019 D50 -1.11100 0.00007 0.00000 0.01480 0.01465 -1.09635 D51 -3.11955 0.00031 0.00000 0.00896 0.00894 -3.11061 D52 0.87717 0.00164 0.00000 0.04676 0.04677 0.92394 D53 0.00150 0.00000 0.00000 -0.00015 -0.00015 0.00135 D54 -2.08840 -0.00050 0.00000 -0.00446 -0.00446 -2.09286 D55 2.17842 -0.00067 0.00000 -0.00621 -0.00623 2.17220 D56 -2.17518 0.00067 0.00000 0.00577 0.00580 -2.16938 D57 2.01811 0.00017 0.00000 0.00146 0.00148 2.01959 D58 0.00174 0.00000 0.00000 -0.00028 -0.00028 0.00146 D59 2.09164 0.00050 0.00000 0.00411 0.00412 2.09576 D60 0.00174 0.00000 0.00000 -0.00020 -0.00020 0.00154 D61 -2.01463 -0.00017 0.00000 -0.00195 -0.00196 -2.01659 D62 -1.90337 -0.00032 0.00000 -0.03275 -0.03272 -1.93609 D63 0.08286 0.00001 0.00000 -0.03220 -0.03209 0.05077 D64 2.74997 -0.00276 0.00000 -0.05672 -0.05697 2.69300 D65 0.00078 0.00000 0.00000 -0.00007 -0.00006 0.00072 D66 -1.77906 -0.00027 0.00000 0.00846 0.00842 -1.77064 D67 1.93491 0.00207 0.00000 0.01249 0.01246 1.94736 D68 -1.93405 -0.00207 0.00000 -0.01222 -0.01218 -1.94623 D69 2.56929 -0.00234 0.00000 -0.00369 -0.00369 2.56560 D70 0.00007 0.00000 0.00000 0.00034 0.00034 0.00041 D71 1.78075 0.00027 0.00000 -0.00955 -0.00950 1.77125 D72 0.00091 0.00000 0.00000 -0.00102 -0.00101 -0.00011 D73 -2.56831 0.00234 0.00000 0.00301 0.00302 -2.56529 D74 1.94178 0.00147 0.00000 0.06300 0.06298 2.00476 D75 -2.19244 -0.00124 0.00000 0.02887 0.02883 -2.16361 D76 -0.13220 -0.00015 0.00000 0.05057 0.05057 -0.08163 D77 0.13224 0.00015 0.00000 -0.05037 -0.05036 0.08188 D78 -1.94175 -0.00147 0.00000 -0.06274 -0.06272 -2.00447 D79 2.19249 0.00124 0.00000 -0.02867 -0.02863 2.16386 D80 1.90294 0.00031 0.00000 0.03262 0.03260 1.93553 D81 -0.08297 -0.00001 0.00000 0.03166 0.03155 -0.05142 D82 -2.75077 0.00275 0.00000 0.05731 0.05759 -2.69318 Item Value Threshold Converged? Maximum Force 0.003881 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.217275 0.001800 NO RMS Displacement 0.035003 0.001200 NO Predicted change in Energy=-9.753768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065579 1.365493 0.347865 2 6 0 -0.705851 0.705703 1.509458 3 6 0 -0.706088 -0.705416 1.509836 4 6 0 -1.065708 -1.365782 0.348564 5 6 0 -2.110110 -0.779264 -0.578427 6 6 0 -2.110752 0.778582 -0.578019 7 1 0 -0.923363 2.443128 0.284796 8 1 0 -0.213050 1.246532 2.313953 9 1 0 -0.213588 -1.245963 2.314706 10 1 0 -0.923588 -2.443467 0.286115 11 1 0 -1.980962 -1.173312 -1.595429 12 1 0 -3.095784 1.136979 -0.248675 13 1 0 -3.095348 -1.138657 -0.250789 14 1 0 -1.983414 1.173246 -1.594997 15 6 0 0.701745 -0.691498 -0.956098 16 8 0 1.813665 -1.148756 -0.260365 17 6 0 2.486724 0.001039 0.241815 18 6 0 0.701172 0.690557 -0.956975 19 1 0 0.339629 -1.348308 -1.733683 20 1 0 2.454309 0.001879 1.338543 21 1 0 3.530065 0.001044 -0.105993 22 1 0 0.338548 1.345954 -1.735527 23 8 0 1.813063 1.149603 -0.262242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383483 0.000000 3 C 2.401682 1.411118 0.000000 4 C 2.731275 2.401712 1.383461 0.000000 5 C 2.559110 2.921700 2.517454 1.514626 0.000000 6 C 1.514633 2.517264 2.921381 2.559095 1.557846 7 H 1.088806 2.136763 3.385448 3.812102 3.540809 8 H 2.146266 1.087456 2.167899 3.378455 4.008559 9 H 3.378470 2.167890 1.087457 2.146201 3.490676 10 H 3.812107 3.385446 2.136732 1.088809 2.219198 11 H 3.325636 3.846677 3.389233 2.157277 1.098293 12 H 2.128335 2.998134 3.492481 3.277455 2.179971 13 H 3.278585 3.494257 2.999344 2.128438 1.098728 14 H 2.157334 3.389455 3.847196 3.326601 2.204940 15 C 3.009147 3.164247 2.839545 2.297975 2.838463 16 O 3.870587 3.594336 3.111160 2.951048 3.953948 17 C 3.806815 3.506566 3.507279 3.807803 4.734190 18 C 2.297728 2.839583 3.164534 3.009123 3.194836 19 H 3.697590 3.978687 3.468032 2.512175 2.767607 20 H 3.902627 3.242096 3.243102 3.903981 5.011874 21 H 4.815356 4.587941 4.588570 4.816218 5.713462 22 H 2.512464 3.468518 3.978915 3.697145 3.442581 23 O 2.950495 3.111414 3.595480 3.871378 4.383126 6 7 8 9 10 6 C 0.000000 7 H 2.219246 0.000000 8 H 3.490523 2.460460 0.000000 9 H 4.008225 4.270095 2.492495 0.000000 10 H 3.540860 4.886595 4.270021 2.460345 0.000000 11 H 2.204963 4.210986 4.925893 4.291625 2.504305 12 H 1.098727 2.590372 3.858655 4.533915 4.221851 13 H 2.179980 4.222979 4.535931 3.859770 2.589853 14 H 1.098280 2.503983 4.291788 4.926523 4.212176 15 C 3.195969 3.742549 3.909736 3.441428 2.693362 16 O 4.383673 4.548643 4.058582 3.278749 3.076926 17 C 4.734289 4.194561 3.624057 3.625407 4.196165 18 C 2.838710 2.693068 3.441494 3.910344 3.742623 19 H 3.444356 4.477096 4.839628 4.087294 2.621960 20 H 5.011612 4.298691 3.100869 3.102850 4.300873 21 H 5.713684 5.094066 4.627989 4.629228 5.095528 22 H 2.767817 2.622578 4.088084 4.840173 4.476577 23 O 3.953947 3.075790 3.278919 4.060384 4.549737 11 12 13 14 15 11 H 0.000000 12 H 2.897243 0.000000 13 H 1.746743 2.275637 0.000000 14 H 2.346559 1.746786 2.896237 0.000000 15 C 2.799609 4.273757 3.887844 3.330997 0.000000 16 O 4.022710 5.415479 4.909033 4.646584 1.389063 17 C 4.971397 5.717983 5.718487 4.972935 2.258484 18 C 3.327983 3.888168 4.272971 2.801261 1.382055 19 H 2.331283 4.492656 3.747264 3.431326 1.080355 20 H 5.446182 5.883132 5.884343 5.447122 2.969449 21 H 5.828289 6.724029 6.724283 5.830063 3.033428 22 H 3.427311 3.748204 4.491034 2.332614 2.211477 23 O 4.644131 4.908882 5.415604 4.023684 2.259672 16 17 18 19 20 16 O 0.000000 17 C 1.423805 0.000000 18 C 2.259641 2.258480 0.000000 19 H 2.093626 3.214552 2.211551 0.000000 20 H 2.071447 1.097207 2.969372 3.966541 0.000000 21 H 2.071689 1.099786 3.033518 3.827402 1.801093 22 H 3.252023 3.214551 1.080363 2.694263 3.966470 23 O 2.298360 1.423760 1.389129 3.252031 2.071468 21 22 23 21 H 0.000000 22 H 3.827524 0.000000 23 O 2.071641 2.093637 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079363 -1.365568 0.296042 2 6 0 0.771614 -0.704974 1.472023 3 6 0 0.772238 0.706144 1.471525 4 6 0 1.080240 1.365707 0.295058 5 6 0 2.082403 0.778330 -0.676924 6 6 0 2.082653 -0.779516 -0.675589 7 1 0 0.934210 -2.443198 0.239995 8 1 0 0.314789 -1.245176 2.297889 9 1 0 0.316015 1.247318 2.297088 10 1 0 0.935777 2.443396 0.238305 11 1 0 1.908438 1.171804 -1.687449 12 1 0 3.081212 -1.138000 -0.389980 13 1 0 3.081281 1.137635 -0.393469 14 1 0 1.910290 -1.174754 -1.685686 15 6 0 -0.743444 0.691151 -0.929621 16 8 0 -1.823336 1.149150 -0.185600 17 6 0 -2.473792 -0.000148 0.346605 18 6 0 -0.743273 -0.690904 -0.929675 19 1 0 -0.415953 1.347389 -1.722885 20 1 0 -2.392830 -0.000338 1.440821 21 1 0 -3.531515 -0.000060 0.045353 22 1 0 -0.415664 -1.346874 -1.723122 23 8 0 -1.823421 -1.149210 -0.186092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282371 1.0116357 0.9431652 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1544809715 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_TS_b3lyp_631Gd_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000217 -0.008548 0.000078 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149841 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000533504 -0.000009479 -0.000924435 2 6 -0.000395417 -0.000455710 0.000588088 3 6 -0.000391347 0.000460881 0.000602313 4 6 0.000534024 -0.000000259 -0.000935987 5 6 -0.000503347 -0.000110028 0.000200995 6 6 -0.000497115 0.000109600 0.000201448 7 1 -0.000217827 0.000045751 0.000259125 8 1 -0.000031190 -0.000000466 0.000053159 9 1 -0.000031384 0.000000709 0.000052434 10 1 -0.000220850 -0.000046652 0.000261165 11 1 0.000089061 0.000017701 0.000022703 12 1 -0.000050674 0.000022375 -0.000075348 13 1 -0.000049125 -0.000020222 -0.000073462 14 1 0.000091501 -0.000020351 0.000022517 15 6 -0.000671312 -0.001223319 0.000489934 16 8 0.000626362 0.000158033 0.000095595 17 6 0.000491210 -0.000002296 0.000083297 18 6 -0.000657393 0.001229737 0.000480214 19 1 0.000241310 0.000255448 -0.000527018 20 1 0.000191352 -0.000000240 -0.000208424 21 1 0.000063286 -0.000000501 -0.000240621 22 1 0.000239740 -0.000254094 -0.000521950 23 8 0.000615632 -0.000156619 0.000094258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229737 RMS 0.000399451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851344 RMS 0.000235216 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03883 0.00021 0.00189 0.00244 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02370 0.02529 0.02842 0.03202 0.03485 Eigenvalues --- 0.03607 0.04079 0.04360 0.04642 0.05189 Eigenvalues --- 0.05192 0.05462 0.07201 0.07239 0.07504 Eigenvalues --- 0.07566 0.07931 0.08525 0.09197 0.09511 Eigenvalues --- 0.09516 0.10063 0.10657 0.10972 0.11803 Eigenvalues --- 0.11866 0.12689 0.14571 0.18643 0.19021 Eigenvalues --- 0.23549 0.25514 0.25892 0.26126 0.28658 Eigenvalues --- 0.29808 0.29980 0.30415 0.31511 0.31905 Eigenvalues --- 0.32084 0.32739 0.33968 0.35267 0.35275 Eigenvalues --- 0.35973 0.36063 0.37503 0.38795 0.39115 Eigenvalues --- 0.41532 0.41736 0.43843 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D73 D82 1 -0.56209 -0.56190 -0.17470 0.17469 0.15441 D64 R18 D1 D29 D35 1 -0.15438 0.12450 0.11771 -0.11759 0.11198 RFO step: Lambda0=7.238187557D-06 Lambda=-1.89209959D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02399691 RMS(Int)= 0.00047627 Iteration 2 RMS(Cart)= 0.00057103 RMS(Int)= 0.00011929 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61440 0.00050 0.00000 -0.00048 -0.00050 2.61390 R2 2.86224 0.00018 0.00000 0.00055 0.00058 2.86282 R3 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R4 4.34208 0.00050 0.00000 0.02338 0.02337 4.36545 R5 2.66663 -0.00030 0.00000 0.00075 0.00070 2.66733 R6 2.05499 0.00002 0.00000 0.00002 0.00002 2.05501 R7 2.61436 0.00051 0.00000 -0.00024 -0.00026 2.61410 R8 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R9 2.86223 0.00019 0.00000 0.00072 0.00075 2.86298 R10 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R11 4.34254 0.00051 0.00000 0.01923 0.01922 4.36176 R12 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R13 2.07547 -0.00002 0.00000 0.00003 0.00003 2.07551 R14 2.07629 0.00003 0.00000 0.00011 0.00011 2.07640 R15 2.07629 0.00003 0.00000 0.00014 0.00014 2.07644 R16 2.07545 -0.00002 0.00000 0.00008 0.00008 2.07553 R17 2.62495 0.00072 0.00000 0.00103 0.00105 2.62600 R18 2.61171 0.00085 0.00000 0.00049 0.00049 2.61219 R19 2.04157 0.00014 0.00000 0.00093 0.00093 2.04251 R20 2.69060 0.00007 0.00000 -0.00020 -0.00021 2.69039 R21 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R22 2.07830 0.00014 0.00000 0.00206 0.00206 2.08035 R23 2.69052 0.00008 0.00000 0.00015 0.00013 2.69065 R24 2.04159 0.00014 0.00000 0.00084 0.00084 2.04243 R25 2.62507 0.00071 0.00000 0.00046 0.00046 2.62553 A1 2.10351 -0.00012 0.00000 0.00061 0.00061 2.10412 A2 2.07909 -0.00001 0.00000 -0.00172 -0.00175 2.07734 A3 1.70801 0.00034 0.00000 -0.00076 -0.00073 1.70728 A4 2.02444 0.00000 0.00000 -0.00022 -0.00018 2.02426 A5 1.64048 -0.00002 0.00000 -0.00159 -0.00164 1.63884 A6 1.72885 -0.00002 0.00000 0.00572 0.00573 1.73458 A7 2.06813 0.00000 0.00000 0.00080 0.00082 2.06895 A8 2.09647 0.00003 0.00000 0.00026 0.00025 2.09672 A9 2.09118 -0.00003 0.00000 -0.00050 -0.00051 2.09066 A10 2.06820 -0.00001 0.00000 0.00049 0.00051 2.06871 A11 2.09116 -0.00003 0.00000 -0.00041 -0.00043 2.09073 A12 2.09639 0.00003 0.00000 0.00044 0.00043 2.09682 A13 2.10381 -0.00013 0.00000 -0.00016 -0.00016 2.10365 A14 2.07907 -0.00001 0.00000 -0.00180 -0.00183 2.07724 A15 1.70780 0.00034 0.00000 0.00031 0.00033 1.70813 A16 2.02437 0.00000 0.00000 -0.00026 -0.00023 2.02414 A17 1.64011 -0.00002 0.00000 -0.00041 -0.00045 1.63965 A18 1.72893 -0.00001 0.00000 0.00560 0.00561 1.73454 A19 1.96856 0.00000 0.00000 0.00044 0.00042 1.96899 A20 1.92486 -0.00007 0.00000 -0.00130 -0.00129 1.92356 A21 1.88510 0.00007 0.00000 0.00066 0.00066 1.88576 A22 1.93807 0.00002 0.00000 -0.00109 -0.00108 1.93700 A23 1.90356 -0.00002 0.00000 0.00129 0.00128 1.90484 A24 1.83818 0.00000 0.00000 0.00007 0.00007 1.83826 A25 1.96857 0.00000 0.00000 0.00041 0.00040 1.96897 A26 1.88495 0.00006 0.00000 0.00097 0.00098 1.88593 A27 1.92494 -0.00007 0.00000 -0.00142 -0.00141 1.92353 A28 1.90354 -0.00002 0.00000 0.00123 0.00123 1.90477 A29 1.93805 0.00002 0.00000 -0.00101 -0.00100 1.93706 A30 1.83826 0.00000 0.00000 -0.00013 -0.00013 1.83813 A31 1.80773 0.00078 0.00000 0.00141 0.00153 1.80926 A32 1.86865 -0.00012 0.00000 -0.00058 -0.00057 1.86808 A33 1.54324 0.00000 0.00000 0.00452 0.00448 1.54772 A34 1.90692 -0.00029 0.00000 0.00012 -0.00009 1.90683 A35 2.01382 0.00005 0.00000 0.00336 0.00346 2.01729 A36 2.22353 -0.00006 0.00000 -0.00641 -0.00635 2.21718 A37 1.86421 0.00037 0.00000 0.00223 0.00142 1.86564 A38 1.91686 0.00009 0.00000 -0.00164 -0.00147 1.91539 A39 1.91444 -0.00002 0.00000 0.00093 0.00109 1.91552 A40 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A41 1.92212 0.00001 0.00000 0.00023 0.00022 1.92234 A42 1.91695 0.00009 0.00000 -0.00197 -0.00181 1.91514 A43 1.91442 -0.00002 0.00000 0.00094 0.00109 1.91552 A44 1.86889 -0.00012 0.00000 -0.00174 -0.00173 1.86716 A45 1.54375 0.00000 0.00000 0.00285 0.00281 1.54656 A46 1.80737 0.00078 0.00000 0.00158 0.00170 1.80907 A47 2.22338 -0.00006 0.00000 -0.00560 -0.00554 2.21785 A48 1.90690 -0.00029 0.00000 0.00045 0.00024 1.90714 A49 2.01374 0.00004 0.00000 0.00379 0.00391 2.01764 A50 1.86419 0.00037 0.00000 0.00224 0.00140 1.86559 D1 0.58842 0.00023 0.00000 -0.00330 -0.00330 0.58512 D2 -2.80294 0.00020 0.00000 -0.00086 -0.00087 -2.80381 D3 -2.97870 -0.00011 0.00000 -0.00687 -0.00685 -2.98555 D4 -0.08688 -0.00014 0.00000 -0.00443 -0.00442 -0.09130 D5 -1.14611 0.00008 0.00000 -0.00109 -0.00105 -1.14716 D6 1.74572 0.00005 0.00000 0.00136 0.00138 1.74710 D7 -0.55843 -0.00022 0.00000 0.00468 0.00469 -0.55374 D8 1.54645 -0.00020 0.00000 0.00714 0.00714 1.55359 D9 -2.73645 -0.00020 0.00000 0.00678 0.00678 -2.72966 D10 2.99598 0.00011 0.00000 0.00850 0.00851 3.00449 D11 -1.18232 0.00013 0.00000 0.01096 0.01097 -1.17136 D12 0.81796 0.00014 0.00000 0.01061 0.01061 0.82857 D13 1.21405 0.00014 0.00000 0.00292 0.00294 1.21699 D14 -2.96425 0.00016 0.00000 0.00538 0.00539 -2.95886 D15 -0.96396 0.00017 0.00000 0.00503 0.00503 -0.95893 D16 0.99232 -0.00011 0.00000 0.00085 0.00081 0.99314 D17 -3.04214 -0.00020 0.00000 -0.00443 -0.00442 -3.04656 D18 -1.02184 -0.00009 0.00000 0.00034 0.00049 -1.02135 D19 -1.12952 -0.00003 0.00000 0.00068 0.00065 -1.12887 D20 1.11920 -0.00012 0.00000 -0.00461 -0.00458 1.11462 D21 3.13950 -0.00001 0.00000 0.00017 0.00033 3.13983 D22 3.10940 -0.00003 0.00000 0.00033 0.00027 3.10967 D23 -0.92506 -0.00012 0.00000 -0.00496 -0.00496 -0.93002 D24 1.09524 -0.00001 0.00000 -0.00018 -0.00005 1.09518 D25 0.00027 0.00000 0.00000 0.00007 0.00007 0.00033 D26 2.89276 -0.00002 0.00000 0.00245 0.00243 2.89519 D27 -2.89233 0.00002 0.00000 -0.00248 -0.00247 -2.89480 D28 0.00016 0.00000 0.00000 -0.00010 -0.00010 0.00006 D29 -0.58811 -0.00023 0.00000 0.00183 0.00183 -0.58629 D30 2.97845 0.00011 0.00000 0.00777 0.00775 2.98620 D31 1.14591 -0.00008 0.00000 0.00149 0.00146 1.14737 D32 2.80335 -0.00020 0.00000 -0.00044 -0.00042 2.80293 D33 0.08673 0.00014 0.00000 0.00551 0.00550 0.09223 D34 -1.74581 -0.00005 0.00000 -0.00077 -0.00079 -1.74660 D35 0.55638 0.00022 0.00000 -0.00033 -0.00034 0.55604 D36 2.73435 0.00020 0.00000 -0.00243 -0.00243 2.73192 D37 -1.54861 0.00020 0.00000 -0.00266 -0.00266 -1.55127 D38 -2.99748 -0.00011 0.00000 -0.00646 -0.00647 -3.00395 D39 -0.81952 -0.00014 0.00000 -0.00856 -0.00856 -0.82808 D40 1.18071 -0.00013 0.00000 -0.00879 -0.00879 1.17192 D41 -1.21568 -0.00014 0.00000 -0.00041 -0.00042 -1.21610 D42 0.96229 -0.00016 0.00000 -0.00251 -0.00251 0.95977 D43 2.96251 -0.00016 0.00000 -0.00274 -0.00274 2.95977 D44 1.02067 0.00009 0.00000 0.00177 0.00163 1.02229 D45 -0.99359 0.00011 0.00000 0.00123 0.00127 -0.99233 D46 3.04095 0.00020 0.00000 0.00651 0.00649 3.04744 D47 -3.14048 0.00001 0.00000 0.00157 0.00142 -3.13906 D48 1.12845 0.00003 0.00000 0.00104 0.00106 1.12951 D49 -1.12019 0.00012 0.00000 0.00632 0.00629 -1.11391 D50 -1.09635 0.00001 0.00000 0.00211 0.00199 -1.09436 D51 -3.11061 0.00003 0.00000 0.00158 0.00163 -3.10898 D52 0.92394 0.00012 0.00000 0.00686 0.00686 0.93079 D53 0.00135 0.00000 0.00000 -0.00270 -0.00270 -0.00134 D54 -2.09286 -0.00007 0.00000 -0.00503 -0.00503 -2.09789 D55 2.17220 -0.00007 0.00000 -0.00503 -0.00503 2.16717 D56 -2.16938 0.00007 0.00000 -0.00047 -0.00048 -2.16986 D57 2.01959 0.00000 0.00000 -0.00281 -0.00281 2.01678 D58 0.00146 0.00000 0.00000 -0.00281 -0.00281 -0.00135 D59 2.09576 0.00007 0.00000 -0.00071 -0.00071 2.09504 D60 0.00154 0.00000 0.00000 -0.00304 -0.00304 -0.00150 D61 -2.01659 0.00000 0.00000 -0.00304 -0.00305 -2.01963 D62 -1.93609 -0.00018 0.00000 -0.04097 -0.04096 -1.97705 D63 0.05077 -0.00006 0.00000 -0.04089 -0.04089 0.00987 D64 2.69300 -0.00058 0.00000 -0.04778 -0.04783 2.64517 D65 0.00072 0.00000 0.00000 -0.00121 -0.00120 -0.00048 D66 -1.77064 0.00014 0.00000 -0.00094 -0.00093 -1.77157 D67 1.94736 0.00071 0.00000 -0.00003 0.00001 1.94738 D68 -1.94623 -0.00071 0.00000 -0.00260 -0.00265 -1.94888 D69 2.56560 -0.00058 0.00000 -0.00234 -0.00237 2.56322 D70 0.00041 0.00000 0.00000 -0.00143 -0.00143 -0.00102 D71 1.77125 -0.00013 0.00000 0.00137 0.00136 1.77262 D72 -0.00011 0.00000 0.00000 0.00164 0.00164 0.00153 D73 -2.56529 0.00058 0.00000 0.00255 0.00258 -2.56271 D74 2.00476 0.00016 0.00000 0.06444 0.06434 2.06910 D75 -2.16361 0.00022 0.00000 0.06427 0.06436 -2.09925 D76 -0.08163 0.00009 0.00000 0.06683 0.06682 -0.01481 D77 0.08188 -0.00009 0.00000 -0.06768 -0.06767 0.01421 D78 -2.00447 -0.00016 0.00000 -0.06550 -0.06540 -2.06987 D79 2.16386 -0.00022 0.00000 -0.06512 -0.06522 2.09865 D80 1.93553 0.00018 0.00000 0.04213 0.04211 1.97764 D81 -0.05142 0.00006 0.00000 0.04316 0.04316 -0.00826 D82 -2.69318 0.00058 0.00000 0.04724 0.04728 -2.64590 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.179038 0.001800 NO RMS Displacement 0.023955 0.001200 NO Predicted change in Energy=-9.476259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080230 1.366665 0.354109 2 6 0 -0.729494 0.706191 1.517745 3 6 0 -0.728676 -0.705299 1.518026 4 6 0 -1.078330 -1.366405 0.354295 5 6 0 -2.114360 -0.779703 -0.582569 6 6 0 -2.114696 0.778523 -0.583442 7 1 0 -0.943395 2.445411 0.297194 8 1 0 -0.245426 1.246847 2.327652 9 1 0 -0.244049 -1.245134 2.328137 10 1 0 -0.940833 -2.445101 0.297933 11 1 0 -1.973874 -1.173513 -1.598179 12 1 0 -3.103812 1.138675 -0.268309 13 1 0 -3.102807 -1.139991 -0.265558 14 1 0 -1.973010 1.171324 -1.599289 15 6 0 0.708258 -0.691151 -0.941728 16 8 0 1.815697 -1.149473 -0.238482 17 6 0 2.517757 0.000053 0.222610 18 6 0 0.708631 0.691162 -0.942125 19 1 0 0.352127 -1.342283 -1.727495 20 1 0 2.549052 0.000068 1.319215 21 1 0 3.540073 0.000264 -0.185798 22 1 0 0.351843 1.342581 -1.727298 23 8 0 1.815289 1.149606 -0.238213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383217 0.000000 3 C 2.402359 1.411491 0.000000 4 C 2.733071 2.402282 1.383325 0.000000 5 C 2.560017 2.921824 2.517570 1.515022 0.000000 6 C 1.514937 2.517738 2.922148 2.560102 1.558226 7 H 1.088878 2.135506 3.385780 3.814631 3.542104 8 H 2.146189 1.087465 2.167926 3.378898 4.008642 9 H 3.378976 2.167963 1.087458 2.146341 3.490974 10 H 3.814728 3.385742 2.135544 1.088884 2.219460 11 H 3.326039 3.845875 3.388285 2.156701 1.098310 12 H 2.129382 3.002402 3.497499 3.281103 2.181272 13 H 3.279959 3.495880 3.001105 2.129317 1.098786 14 H 2.156613 3.388006 3.845482 3.325209 2.204588 15 C 3.018690 3.173122 2.848748 2.308146 2.846754 16 O 3.881818 3.606359 3.123531 2.962067 3.962383 17 C 3.851030 3.566602 3.565803 3.849207 4.765800 18 C 2.310098 2.849455 3.173058 3.017867 3.203437 19 H 3.704474 3.987197 3.479553 2.525993 2.776853 20 H 3.996336 3.359596 3.358655 3.994524 5.096297 21 H 4.848272 4.650763 4.650059 4.846559 5.721747 22 H 2.526592 3.479165 3.986660 3.703651 3.449152 23 O 2.963442 3.123448 3.605108 3.880001 4.391237 6 7 8 9 10 6 C 0.000000 7 H 2.219455 0.000000 8 H 3.491127 2.458958 0.000000 9 H 4.008965 4.270121 2.491982 0.000000 10 H 3.542108 4.890512 4.270109 2.459096 0.000000 11 H 2.204533 4.213186 4.925223 4.291081 2.505863 12 H 1.098803 2.587422 3.862782 4.538977 4.224045 13 H 2.181309 4.223133 4.537220 3.861451 2.587464 14 H 1.098322 2.506003 4.290818 4.924759 4.212289 15 C 3.202714 3.755117 3.918443 3.450478 2.707877 16 O 4.391373 4.563193 4.071317 3.292300 3.092709 17 C 4.766064 4.238504 3.690648 3.689351 4.236307 18 C 2.847361 2.709703 3.451153 3.918094 3.754280 19 H 3.448463 4.486019 4.848184 4.100368 2.643920 20 H 5.096729 4.384223 3.221880 3.220227 4.381913 21 H 5.721907 5.129669 4.711836 4.710676 5.127604 22 H 2.776758 2.644323 4.099819 4.847464 4.485432 23 O 3.962533 3.094529 3.292365 4.069620 4.561313 11 12 13 14 15 11 H 0.000000 12 H 2.896813 0.000000 13 H 1.746852 2.278668 0.000000 14 H 2.344838 1.746793 2.897837 0.000000 15 C 2.803110 4.281779 3.896521 3.330225 0.000000 16 O 4.026189 5.425687 4.918588 4.646741 1.389618 17 C 4.986710 5.756692 5.755758 4.985799 2.260030 18 C 3.332154 3.897309 4.282281 2.802431 1.382313 19 H 2.335698 4.497543 3.756961 3.426503 1.080848 20 H 5.508660 5.980930 5.979528 5.508045 2.996360 21 H 5.811728 6.741216 6.740504 5.810630 3.011422 22 H 3.428754 3.756565 4.498272 2.334664 2.209121 23 O 4.648026 4.919205 5.425004 4.025445 2.260274 16 17 18 19 20 16 O 0.000000 17 C 1.423694 0.000000 18 C 2.260232 2.259907 0.000000 19 H 2.096753 3.208540 2.208801 0.000000 20 H 2.070187 1.097052 2.996402 3.988838 0.000000 21 H 2.073197 1.100875 3.011052 3.787118 1.801995 22 H 3.251119 3.208693 1.080805 2.684864 3.988899 23 O 2.299079 1.423830 1.389372 3.250895 2.070128 21 22 23 21 H 0.000000 22 H 3.787195 0.000000 23 O 2.073310 2.096733 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093056 -1.366688 0.293045 2 6 0 0.795900 -0.706700 1.471775 3 6 0 0.794983 0.704790 1.472647 4 6 0 1.090949 1.366381 0.294391 5 6 0 2.083056 0.780145 -0.689145 6 6 0 2.083476 -0.778081 -0.690644 7 1 0 0.953845 -2.445425 0.242029 8 1 0 0.349454 -1.247719 2.302779 9 1 0 0.347903 1.244263 2.304304 10 1 0 0.950930 2.445086 0.244805 11 1 0 1.896197 1.174336 -1.697105 12 1 0 3.086008 -1.138258 -0.421258 13 1 0 3.084949 1.140406 -0.417571 14 1 0 1.895470 -1.170502 -1.699095 15 6 0 -0.753036 0.691457 -0.918760 16 8 0 -1.827161 1.149398 -0.165379 17 6 0 -2.507288 -0.000376 0.326914 18 6 0 -0.753318 -0.690856 -0.919682 19 1 0 -0.433299 1.342929 -1.719749 20 1 0 -2.488353 -0.000820 1.423803 21 1 0 -3.547226 -0.000528 -0.034270 22 1 0 -0.432792 -1.341935 -1.720620 23 8 0 -1.826558 -1.149681 -0.166032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294456 1.0021121 0.9342580 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8460882137 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_TS_b3lyp_631Gd_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000454 -0.002197 -0.000162 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490277375 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033372 0.000032434 0.000071615 2 6 -0.000116495 0.000061084 -0.000083701 3 6 -0.000111492 -0.000072953 -0.000114850 4 6 -0.000073842 -0.000015059 0.000110109 5 6 0.000086136 0.000076111 -0.000037737 6 6 0.000052916 -0.000084494 -0.000034723 7 1 -0.000004197 -0.000011161 -0.000030210 8 1 0.000002470 0.000016810 -0.000025750 9 1 0.000009804 -0.000014979 -0.000028225 10 1 0.000009223 0.000014320 -0.000038609 11 1 -0.000024646 0.000015079 0.000008588 12 1 0.000043604 -0.000014847 0.000015879 13 1 0.000040193 0.000015588 0.000016991 14 1 -0.000024666 -0.000016044 0.000010893 15 6 0.000138865 0.000198843 -0.000118889 16 8 -0.000089816 0.000152637 0.000191760 17 6 0.000011122 0.000015397 0.000306095 18 6 0.000047540 -0.000202249 -0.000058614 19 1 -0.000054490 -0.000073519 0.000112461 20 1 0.000162695 -0.000000730 -0.000376404 21 1 -0.000007988 0.000001228 -0.000180914 22 1 -0.000043519 0.000070988 0.000097822 23 8 -0.000020042 -0.000164484 0.000186416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376404 RMS 0.000100713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371214 RMS 0.000069755 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03892 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02300 Eigenvalues --- 0.02370 0.02528 0.02833 0.03215 0.03485 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05189 Eigenvalues --- 0.05190 0.05472 0.07200 0.07203 0.07504 Eigenvalues --- 0.07547 0.07932 0.08524 0.09190 0.09505 Eigenvalues --- 0.09515 0.10052 0.10656 0.10970 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18640 0.18998 Eigenvalues --- 0.23519 0.25513 0.25891 0.26095 0.28657 Eigenvalues --- 0.29782 0.29951 0.30414 0.31511 0.31904 Eigenvalues --- 0.32073 0.32721 0.33949 0.35267 0.35275 Eigenvalues --- 0.35973 0.36063 0.37482 0.38794 0.39112 Eigenvalues --- 0.41530 0.41721 0.43833 Eigenvectors required to have negative eigenvalues: R11 R4 D69 D73 D64 1 0.56178 0.56173 0.17450 -0.17444 0.15282 D82 R18 D1 D29 D35 1 -0.15274 -0.12460 -0.11767 0.11759 -0.11195 RFO step: Lambda0=2.268422904D-07 Lambda=-1.59730120D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04033112 RMS(Int)= 0.00181966 Iteration 2 RMS(Cart)= 0.00219694 RMS(Int)= 0.00051663 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00051662 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61390 -0.00014 0.00000 0.00104 0.00097 2.61487 R2 2.86282 -0.00004 0.00000 0.00061 0.00073 2.86355 R3 2.05768 -0.00001 0.00000 0.00014 0.00014 2.05782 R4 4.36545 0.00002 0.00000 -0.02154 -0.02157 4.34388 R5 2.66733 0.00005 0.00000 -0.00021 -0.00037 2.66696 R6 2.05501 -0.00001 0.00000 -0.00042 -0.00042 2.05459 R7 2.61410 -0.00016 0.00000 -0.00104 -0.00112 2.61299 R8 2.05500 -0.00001 0.00000 -0.00027 -0.00027 2.05473 R9 2.86298 -0.00006 0.00000 -0.00088 -0.00077 2.86221 R10 2.05769 -0.00001 0.00000 0.00003 0.00003 2.05773 R11 4.36176 0.00002 0.00000 0.01543 0.01538 4.37714 R12 2.94462 -0.00011 0.00000 -0.00090 -0.00060 2.94402 R13 2.07551 -0.00002 0.00000 0.00020 0.00020 2.07570 R14 2.07640 -0.00004 0.00000 -0.00002 -0.00002 2.07639 R15 2.07644 -0.00004 0.00000 -0.00033 -0.00033 2.07611 R16 2.07553 -0.00002 0.00000 -0.00003 -0.00003 2.07550 R17 2.62600 0.00003 0.00000 -0.00228 -0.00231 2.62369 R18 2.61219 -0.00010 0.00000 0.00001 -0.00001 2.61218 R19 2.04251 -0.00002 0.00000 0.00017 0.00017 2.04267 R20 2.69039 -0.00010 0.00000 -0.00143 -0.00157 2.68882 R21 2.07313 -0.00037 0.00000 -0.00254 -0.00254 2.07059 R22 2.08035 0.00006 0.00000 0.00408 0.00408 2.08443 R23 2.69065 -0.00013 0.00000 -0.00407 -0.00411 2.68654 R24 2.04243 -0.00001 0.00000 0.00097 0.00097 2.04339 R25 2.62553 0.00007 0.00000 0.00235 0.00247 2.62800 A1 2.10412 -0.00002 0.00000 -0.00163 -0.00170 2.10242 A2 2.07734 0.00002 0.00000 -0.00066 -0.00078 2.07656 A3 1.70728 0.00006 0.00000 0.00128 0.00141 1.70869 A4 2.02426 0.00001 0.00000 -0.00148 -0.00134 2.02292 A5 1.63884 -0.00007 0.00000 0.00628 0.00611 1.64495 A6 1.73458 0.00000 0.00000 0.00155 0.00158 1.73616 A7 2.06895 0.00000 0.00000 -0.00135 -0.00127 2.06768 A8 2.09672 -0.00003 0.00000 0.00093 0.00089 2.09761 A9 2.09066 0.00002 0.00000 0.00079 0.00073 2.09140 A10 2.06871 0.00001 0.00000 0.00102 0.00111 2.06982 A11 2.09073 0.00002 0.00000 0.00016 0.00010 2.09084 A12 2.09682 -0.00003 0.00000 -0.00013 -0.00017 2.09665 A13 2.10365 -0.00002 0.00000 0.00306 0.00299 2.10664 A14 2.07724 0.00002 0.00000 0.00046 0.00034 2.07758 A15 1.70813 0.00006 0.00000 -0.00737 -0.00724 1.70089 A16 2.02414 0.00000 0.00000 -0.00037 -0.00022 2.02393 A17 1.63965 -0.00007 0.00000 -0.00182 -0.00199 1.63766 A18 1.73454 -0.00001 0.00000 0.00192 0.00196 1.73649 A19 1.96899 0.00002 0.00000 -0.00001 -0.00008 1.96890 A20 1.92356 0.00002 0.00000 -0.00040 -0.00038 1.92318 A21 1.88576 -0.00003 0.00000 0.00086 0.00089 1.88664 A22 1.93700 -0.00001 0.00000 0.00024 0.00029 1.93728 A23 1.90484 0.00000 0.00000 0.00000 0.00000 1.90483 A24 1.83826 0.00001 0.00000 -0.00072 -0.00073 1.83753 A25 1.96897 0.00001 0.00000 0.00003 -0.00003 1.96894 A26 1.88593 -0.00002 0.00000 -0.00076 -0.00074 1.88519 A27 1.92353 0.00002 0.00000 -0.00005 -0.00003 1.92350 A28 1.90477 0.00000 0.00000 0.00065 0.00064 1.90541 A29 1.93706 -0.00001 0.00000 -0.00039 -0.00034 1.93671 A30 1.83813 0.00000 0.00000 0.00056 0.00055 1.83868 A31 1.80926 0.00017 0.00000 -0.00760 -0.00705 1.80221 A32 1.86808 0.00000 0.00000 -0.00457 -0.00453 1.86354 A33 1.54772 -0.00014 0.00000 -0.00714 -0.00723 1.54049 A34 1.90683 -0.00005 0.00000 0.00081 -0.00019 1.90665 A35 2.01729 -0.00004 0.00000 0.00598 0.00642 2.02370 A36 2.21718 0.00009 0.00000 0.00418 0.00437 2.22156 A37 1.86564 0.00011 0.00000 0.00146 -0.00227 1.86337 A38 1.91539 0.00006 0.00000 -0.00332 -0.00258 1.91281 A39 1.91552 -0.00002 0.00000 0.00208 0.00273 1.91826 A40 1.87945 -0.00010 0.00000 0.00053 -0.00226 1.87719 A41 1.92234 0.00000 0.00000 -0.00066 -0.00071 1.92163 A42 1.91514 0.00006 0.00000 -0.00076 -0.00003 1.91511 A43 1.91552 -0.00001 0.00000 0.00216 0.00282 1.91834 A44 1.86716 0.00000 0.00000 0.00477 0.00476 1.87192 A45 1.54656 -0.00014 0.00000 0.00536 0.00525 1.55181 A46 1.80907 0.00018 0.00000 -0.00643 -0.00586 1.80321 A47 2.21785 0.00008 0.00000 -0.00255 -0.00232 2.21552 A48 1.90714 -0.00006 0.00000 -0.00227 -0.00315 1.90399 A49 2.01764 -0.00003 0.00000 0.00234 0.00282 2.02046 A50 1.86559 0.00010 0.00000 0.00191 -0.00148 1.86412 D1 0.58512 0.00000 0.00000 0.00482 0.00483 0.58995 D2 -2.80381 -0.00002 0.00000 0.00658 0.00654 -2.79727 D3 -2.98555 0.00000 0.00000 -0.00544 -0.00539 -2.99094 D4 -0.09130 -0.00001 0.00000 -0.00368 -0.00367 -0.09497 D5 -1.14716 0.00005 0.00000 -0.00302 -0.00288 -1.15004 D6 1.74710 0.00003 0.00000 -0.00126 -0.00117 1.74593 D7 -0.55374 0.00000 0.00000 -0.01097 -0.01094 -0.56468 D8 1.55359 -0.00001 0.00000 -0.01065 -0.01066 1.54294 D9 -2.72966 -0.00001 0.00000 -0.01044 -0.01044 -2.74010 D10 3.00449 -0.00001 0.00000 -0.00119 -0.00116 3.00333 D11 -1.17136 -0.00002 0.00000 -0.00088 -0.00088 -1.17224 D12 0.82857 -0.00001 0.00000 -0.00067 -0.00066 0.82791 D13 1.21699 0.00002 0.00000 -0.00590 -0.00584 1.21115 D14 -2.95886 0.00001 0.00000 -0.00559 -0.00556 -2.96442 D15 -0.95893 0.00002 0.00000 -0.00538 -0.00534 -0.96427 D16 0.99314 -0.00003 0.00000 -0.00318 -0.00335 0.98978 D17 -3.04656 0.00001 0.00000 -0.00290 -0.00282 -3.04938 D18 -1.02135 -0.00005 0.00000 0.00032 0.00089 -1.02046 D19 -1.12887 0.00000 0.00000 -0.00300 -0.00311 -1.13198 D20 1.11462 0.00003 0.00000 -0.00272 -0.00258 1.11204 D21 3.13983 -0.00002 0.00000 0.00050 0.00113 3.14096 D22 3.10967 0.00000 0.00000 -0.00312 -0.00336 3.10631 D23 -0.93002 0.00004 0.00000 -0.00284 -0.00283 -0.93285 D24 1.09518 -0.00001 0.00000 0.00038 0.00088 1.09606 D25 0.00033 0.00000 0.00000 -0.00313 -0.00314 -0.00280 D26 2.89519 -0.00003 0.00000 0.00162 0.00157 2.89676 D27 -2.89480 0.00002 0.00000 -0.00491 -0.00487 -2.89967 D28 0.00006 0.00000 0.00000 -0.00016 -0.00016 -0.00010 D29 -0.58629 0.00001 0.00000 0.00688 0.00688 -0.57941 D30 2.98620 0.00000 0.00000 -0.00124 -0.00130 2.98490 D31 1.14737 -0.00004 0.00000 0.00088 0.00072 1.14809 D32 2.80293 0.00002 0.00000 0.00206 0.00212 2.80504 D33 0.09223 0.00001 0.00000 -0.00605 -0.00607 0.08617 D34 -1.74660 -0.00002 0.00000 -0.00394 -0.00404 -1.75065 D35 0.55604 0.00000 0.00000 -0.01278 -0.01281 0.54323 D36 2.73192 0.00001 0.00000 -0.01278 -0.01279 2.71913 D37 -1.55127 0.00001 0.00000 -0.01337 -0.01336 -1.56464 D38 -3.00395 0.00001 0.00000 -0.00474 -0.00477 -3.00872 D39 -0.82808 0.00002 0.00000 -0.00474 -0.00475 -0.83282 D40 1.17192 0.00002 0.00000 -0.00532 -0.00532 1.16660 D41 -1.21610 -0.00003 0.00000 -0.00357 -0.00363 -1.21973 D42 0.95977 -0.00002 0.00000 -0.00357 -0.00360 0.95617 D43 2.95977 -0.00002 0.00000 -0.00416 -0.00418 2.95559 D44 1.02229 0.00005 0.00000 -0.01068 -0.01130 1.01099 D45 -0.99233 0.00003 0.00000 -0.00625 -0.00607 -0.99840 D46 3.04744 -0.00001 0.00000 -0.00707 -0.00713 3.04031 D47 -3.13906 0.00003 0.00000 -0.00915 -0.00982 3.13431 D48 1.12951 0.00001 0.00000 -0.00472 -0.00459 1.12492 D49 -1.11391 -0.00003 0.00000 -0.00553 -0.00565 -1.11956 D50 -1.09436 0.00002 0.00000 -0.00962 -0.01017 -1.10453 D51 -3.10898 0.00000 0.00000 -0.00519 -0.00494 -3.11391 D52 0.93079 -0.00004 0.00000 -0.00600 -0.00600 0.92480 D53 -0.00134 0.00000 0.00000 0.01394 0.01394 0.01259 D54 -2.09789 0.00003 0.00000 0.01443 0.01445 -2.08344 D55 2.16717 0.00003 0.00000 0.01360 0.01361 2.18077 D56 -2.16986 -0.00003 0.00000 0.01429 0.01428 -2.15558 D57 2.01678 0.00000 0.00000 0.01478 0.01479 2.03158 D58 -0.00135 0.00000 0.00000 0.01395 0.01395 0.01260 D59 2.09504 -0.00002 0.00000 0.01503 0.01500 2.11005 D60 -0.00150 0.00000 0.00000 0.01552 0.01552 0.01402 D61 -2.01963 0.00000 0.00000 0.01468 0.01467 -2.00496 D62 -1.97705 -0.00013 0.00000 -0.08696 -0.08675 -2.06380 D63 0.00987 -0.00007 0.00000 -0.09554 -0.09541 -0.08554 D64 2.64517 -0.00005 0.00000 -0.07668 -0.07672 2.56845 D65 -0.00048 0.00000 0.00000 0.00552 0.00552 0.00504 D66 -1.77157 0.00014 0.00000 -0.00443 -0.00439 -1.77596 D67 1.94738 0.00018 0.00000 -0.00061 -0.00038 1.94700 D68 -1.94888 -0.00017 0.00000 0.01622 0.01600 -1.93288 D69 2.56322 -0.00003 0.00000 0.00626 0.00609 2.56931 D70 -0.00102 0.00001 0.00000 0.01008 0.01010 0.00908 D71 1.77262 -0.00015 0.00000 -0.00587 -0.00590 1.76671 D72 0.00153 -0.00001 0.00000 -0.01582 -0.01581 -0.01428 D73 -2.56271 0.00003 0.00000 -0.01201 -0.01180 -2.57451 D74 2.06910 0.00016 0.00000 0.14062 0.14019 2.20929 D75 -2.09925 0.00019 0.00000 0.13901 0.13941 -1.95984 D76 -0.01481 0.00011 0.00000 0.14311 0.14301 0.12820 D77 0.01421 -0.00010 0.00000 -0.13713 -0.13703 -0.12282 D78 -2.06987 -0.00016 0.00000 -0.13302 -0.13257 -2.20244 D79 2.09865 -0.00018 0.00000 -0.13309 -0.13348 1.96517 D80 1.97764 0.00012 0.00000 0.08094 0.08079 2.05843 D81 -0.00826 0.00006 0.00000 0.07961 0.07953 0.07126 D82 -2.64590 0.00005 0.00000 0.08452 0.08465 -2.56125 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.305254 0.001800 NO RMS Displacement 0.040214 0.001200 NO Predicted change in Energy=-9.275727D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088408 1.364051 0.354434 2 6 0 -0.756249 0.704028 1.524368 3 6 0 -0.761059 -0.707258 1.525240 4 6 0 -1.100362 -1.368561 0.359263 5 6 0 -2.116670 -0.778902 -0.596498 6 6 0 -2.116949 0.779002 -0.592155 7 1 0 -0.951336 2.442982 0.300220 8 1 0 -0.283106 1.243720 2.341047 9 1 0 -0.291333 -1.248659 2.342856 10 1 0 -0.965206 -2.447689 0.305212 11 1 0 -1.955010 -1.169653 -1.610252 12 1 0 -3.107578 1.138758 -0.281970 13 1 0 -3.111740 -1.140149 -0.302137 14 1 0 -1.968183 1.174838 -1.605792 15 6 0 0.715759 -0.692054 -0.909283 16 8 0 1.803549 -1.144248 -0.174522 17 6 0 2.554796 0.005764 0.196479 18 6 0 0.709266 0.690238 -0.909801 19 1 0 0.369789 -1.348802 -1.695036 20 1 0 2.710585 0.008779 1.281052 21 1 0 3.526216 0.004457 -0.326037 22 1 0 0.366762 1.338188 -1.704847 23 8 0 1.802202 1.150485 -0.183410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383729 0.000000 3 C 2.401722 1.411295 0.000000 4 C 2.732642 2.402396 1.382733 0.000000 5 C 2.560047 2.923679 2.518847 1.514614 0.000000 6 C 1.515325 2.517299 2.920748 2.559427 1.557910 7 H 1.088954 2.135546 3.385394 3.814912 3.541559 8 H 2.147004 1.087243 2.168017 3.379259 4.010254 9 H 3.378669 2.167731 1.087314 2.145588 3.491751 10 H 3.814048 3.385753 2.135239 1.088902 2.218963 11 H 3.321241 3.843638 3.386833 2.156148 1.098416 12 H 2.129040 2.996764 3.489976 3.275170 2.181340 13 H 3.285723 3.505060 3.008721 2.129615 1.098778 14 H 2.156917 3.389446 3.847440 3.329178 2.204047 15 C 3.013232 3.168361 2.847477 2.316283 2.850970 16 O 3.864553 3.585376 3.107630 2.961071 3.959754 17 C 3.891379 3.635091 3.642650 3.908382 4.802823 18 C 2.298683 2.841321 3.169270 3.020584 3.200381 19 H 3.699491 3.980783 3.472834 2.526238 2.777417 20 H 4.138567 3.544223 3.553119 4.155729 5.239087 21 H 4.858630 4.717298 4.723821 4.874427 5.703416 22 H 2.521672 3.477232 3.986138 3.706682 3.446439 23 O 2.947968 3.108296 3.597361 3.881362 4.387566 6 7 8 9 10 6 C 0.000000 7 H 2.218967 0.000000 8 H 3.490361 2.459621 0.000000 9 H 4.007315 4.270384 2.492394 0.000000 10 H 3.541654 4.890693 4.270409 2.458408 0.000000 11 H 2.204541 4.208134 4.922642 4.289653 2.506409 12 H 1.098628 2.586373 3.856019 4.529978 4.218665 13 H 2.181023 4.227174 4.546474 3.868133 2.585758 14 H 1.098306 2.505005 4.292059 4.927167 4.216704 15 C 3.207617 3.751073 3.912748 3.449703 2.717148 16 O 4.386754 4.547856 4.047791 3.276679 3.097597 17 C 4.800526 4.271272 3.766351 3.779016 4.292047 18 C 2.845394 2.700715 3.443713 3.916669 3.758549 19 H 3.453659 4.483753 4.841220 4.092881 2.644003 20 H 5.235192 4.505224 3.407471 3.423462 4.527465 21 H 5.702284 5.136835 4.812488 4.823584 5.156002 22 H 2.778415 2.641637 4.098843 4.848584 4.488579 23 O 3.957881 3.080003 3.275682 4.064579 4.565540 11 12 13 14 15 11 H 0.000000 12 H 2.901983 0.000000 13 H 1.746442 2.278999 0.000000 14 H 2.344532 1.747005 2.892473 0.000000 15 C 2.802225 4.285242 3.901175 3.342746 0.000000 16 O 4.023522 5.416902 4.916947 4.653241 1.388395 17 C 4.998423 5.794400 5.802703 5.007220 2.256483 18 C 3.323881 3.894051 4.280147 2.808553 1.382307 19 H 2.333232 4.502975 3.755629 3.441342 1.080935 20 H 5.613922 6.129512 6.142149 5.620003 3.044350 21 H 5.750789 6.730215 6.735959 5.761595 2.953637 22 H 3.418894 3.759706 4.495523 2.342746 2.208303 23 O 4.640642 4.910783 5.422908 4.029834 2.258805 16 17 18 19 20 16 O 0.000000 17 C 1.422864 0.000000 18 C 2.259077 2.257951 0.000000 19 H 2.099874 3.191698 2.211226 0.000000 20 H 2.066612 1.095709 3.044586 4.022369 0.000000 21 H 2.076069 1.103032 2.957412 3.697093 1.802223 22 H 3.250960 3.190281 1.081317 2.687010 4.021994 23 O 2.294751 1.421654 1.390677 3.253192 2.067197 21 22 23 21 H 0.000000 22 H 3.696229 0.000000 23 O 2.075077 2.100117 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090110 -1.364810 0.296688 2 6 0 0.806609 -0.696506 1.474695 3 6 0 0.815225 0.714738 1.466381 4 6 0 1.109557 1.367731 0.283622 5 6 0 2.085384 0.769128 -0.708090 6 6 0 2.081669 -0.788712 -0.693834 7 1 0 0.948101 -2.443653 0.254854 8 1 0 0.364949 -1.229687 2.312998 9 1 0 0.379909 1.262620 2.298593 10 1 0 0.975241 2.446891 0.228122 11 1 0 1.884496 1.153996 -1.717069 12 1 0 3.082907 -1.149417 -0.421072 13 1 0 3.092359 1.129297 -0.455911 14 1 0 1.891564 -1.190450 -1.698196 15 6 0 -0.757482 0.688614 -0.907231 16 8 0 -1.813910 1.148582 -0.132616 17 6 0 -2.552848 0.003119 0.275340 18 6 0 -0.754712 -0.693667 -0.899198 19 1 0 -0.441347 1.339414 -1.710312 20 1 0 -2.665296 0.007350 1.365256 21 1 0 -3.544314 0.003998 -0.208060 22 1 0 -0.445902 -1.347582 -1.703112 23 8 0 -1.819058 -1.146156 -0.126926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9401816 0.9974501 0.9283318 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5646263762 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_TS_b3lyp_631Gd_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003211 -0.000521 0.001240 Ang= 0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490422719 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189785 -0.000014594 0.000315453 2 6 -0.000075204 0.000235863 -0.000294207 3 6 -0.000138222 -0.000134159 0.000020200 4 6 0.000154165 -0.000122274 -0.000036225 5 6 0.000068105 0.000102244 -0.000060729 6 6 0.000351343 -0.000051315 -0.000081292 7 1 0.000101193 -0.000027497 -0.000053962 8 1 0.000160711 -0.000009414 -0.000069890 9 1 0.000110878 -0.000000822 -0.000055561 10 1 -0.000029474 -0.000002134 0.000027710 11 1 0.000009229 0.000024629 0.000013540 12 1 -0.000008563 0.000019689 0.000039176 13 1 0.000021883 -0.000025441 0.000030276 14 1 0.000005000 -0.000019595 -0.000001651 15 6 -0.000594319 -0.000044918 -0.000374721 16 8 0.000542846 -0.000405915 0.000782850 17 6 0.000048516 -0.000173667 0.000183296 18 6 0.000330210 0.000067465 -0.000821912 19 1 -0.000138531 0.000032871 0.000017303 20 1 -0.000093316 0.000025239 -0.000226225 21 1 -0.000229083 -0.000028515 -0.000318858 22 1 -0.000261463 0.000004760 0.000152697 23 8 -0.000146116 0.000547501 0.000812731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821912 RMS 0.000249992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000648849 RMS 0.000116080 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03892 -0.00023 0.00034 0.00196 0.00412 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02300 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03484 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05472 0.07200 0.07204 0.07503 Eigenvalues --- 0.07547 0.07929 0.08524 0.09190 0.09482 Eigenvalues --- 0.09511 0.10038 0.10656 0.10965 0.11805 Eigenvalues --- 0.11872 0.12666 0.14568 0.18627 0.18989 Eigenvalues --- 0.23388 0.25511 0.25890 0.25957 0.28657 Eigenvalues --- 0.29602 0.29902 0.30414 0.31509 0.31903 Eigenvalues --- 0.32028 0.32719 0.33947 0.35266 0.35274 Eigenvalues --- 0.35972 0.36063 0.37396 0.38794 0.39099 Eigenvalues --- 0.41526 0.41661 0.43831 Eigenvectors required to have negative eigenvalues: R4 R11 D73 D69 D82 1 -0.56192 -0.56140 0.17501 -0.17467 0.15275 D64 R18 D29 D1 D35 1 -0.15220 0.12435 -0.11775 0.11760 0.11210 RFO step: Lambda0=1.458854891D-09 Lambda=-5.76583699D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06165057 RMS(Int)= 0.02532766 Iteration 2 RMS(Cart)= 0.03398041 RMS(Int)= 0.00344457 Iteration 3 RMS(Cart)= 0.00161163 RMS(Int)= 0.00312855 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00312855 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00312855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61487 -0.00027 0.00000 -0.00739 -0.00767 2.60720 R2 2.86355 -0.00015 0.00000 -0.00481 -0.00417 2.85938 R3 2.05782 -0.00001 0.00000 -0.00029 -0.00029 2.05753 R4 4.34388 -0.00029 0.00000 0.08143 0.08096 4.42484 R5 2.66696 0.00020 0.00000 -0.00042 -0.00106 2.66590 R6 2.05459 0.00001 0.00000 -0.00028 -0.00028 2.05431 R7 2.61299 -0.00004 0.00000 0.00518 0.00485 2.61784 R8 2.05473 0.00001 0.00000 -0.00123 -0.00123 2.05350 R9 2.86221 -0.00004 0.00000 0.00342 0.00416 2.86636 R10 2.05773 0.00000 0.00000 0.00053 0.00053 2.05826 R11 4.37714 -0.00029 0.00000 -0.11801 -0.11820 4.25894 R12 2.94402 0.00001 0.00000 -0.00044 0.00133 2.94535 R13 2.07570 -0.00002 0.00000 -0.00015 -0.00015 2.07555 R14 2.07639 0.00000 0.00000 -0.00091 -0.00091 2.07548 R15 2.07611 0.00003 0.00000 0.00111 0.00111 2.07722 R16 2.07550 0.00000 0.00000 0.00046 0.00046 2.07596 R17 2.62369 0.00065 0.00000 0.02007 0.02126 2.64494 R18 2.61218 0.00022 0.00000 0.00161 0.00132 2.61350 R19 2.04267 0.00001 0.00000 0.00339 0.00339 2.04606 R20 2.68882 -0.00005 0.00000 -0.01248 -0.01244 2.67639 R21 2.07059 -0.00024 0.00000 -0.00655 -0.00655 2.06403 R22 2.08443 -0.00005 0.00000 0.00844 0.00844 2.09287 R23 2.68654 0.00019 0.00000 0.00353 0.00211 2.68865 R24 2.04339 -0.00003 0.00000 -0.00110 -0.00110 2.04229 R25 2.62800 0.00026 0.00000 -0.00717 -0.00779 2.62021 A1 2.10242 0.00002 0.00000 0.01296 0.01205 2.11447 A2 2.07656 0.00000 0.00000 0.00309 0.00211 2.07867 A3 1.70869 -0.00003 0.00000 -0.03250 -0.03173 1.67697 A4 2.02292 0.00003 0.00000 0.00395 0.00461 2.02753 A5 1.64495 -0.00005 0.00000 -0.01217 -0.01307 1.63187 A6 1.73616 -0.00004 0.00000 -0.00140 -0.00109 1.73507 A7 2.06768 0.00005 0.00000 0.00612 0.00666 2.07434 A8 2.09761 -0.00005 0.00000 -0.00227 -0.00253 2.09508 A9 2.09140 -0.00002 0.00000 -0.00216 -0.00252 2.08888 A10 2.06982 -0.00002 0.00000 -0.00626 -0.00582 2.06400 A11 2.09084 0.00003 0.00000 0.00128 0.00095 2.09179 A12 2.09665 -0.00002 0.00000 0.00210 0.00185 2.09850 A13 2.10664 -0.00003 0.00000 -0.00686 -0.00765 2.09899 A14 2.07758 0.00001 0.00000 -0.00432 -0.00500 2.07257 A15 1.70089 -0.00005 0.00000 0.01209 0.01284 1.71373 A16 2.02393 0.00004 0.00000 -0.00432 -0.00367 2.02025 A17 1.63766 -0.00005 0.00000 0.02295 0.02210 1.65976 A18 1.73649 0.00004 0.00000 0.00274 0.00294 1.73944 A19 1.96890 0.00001 0.00000 -0.00043 -0.00083 1.96808 A20 1.92318 0.00000 0.00000 -0.00157 -0.00144 1.92175 A21 1.88664 -0.00003 0.00000 -0.00166 -0.00156 1.88509 A22 1.93728 0.00000 0.00000 -0.00163 -0.00140 1.93588 A23 1.90483 0.00001 0.00000 0.00277 0.00277 1.90760 A24 1.83753 0.00001 0.00000 0.00282 0.00276 1.84028 A25 1.96894 0.00006 0.00000 0.00042 -0.00009 1.96885 A26 1.88519 -0.00005 0.00000 0.00278 0.00295 1.88813 A27 1.92350 0.00000 0.00000 -0.00040 -0.00026 1.92324 A28 1.90541 -0.00002 0.00000 -0.00149 -0.00145 1.90397 A29 1.93671 -0.00002 0.00000 0.00128 0.00154 1.93825 A30 1.83868 0.00002 0.00000 -0.00278 -0.00286 1.83582 A31 1.80221 -0.00012 0.00000 -0.02024 -0.01612 1.78609 A32 1.86354 0.00003 0.00000 0.02687 0.02671 1.89025 A33 1.54049 0.00000 0.00000 0.03116 0.03100 1.57149 A34 1.90665 0.00001 0.00000 -0.01416 -0.01925 1.88740 A35 2.02370 0.00007 0.00000 0.00661 0.00895 2.03265 A36 2.22156 -0.00003 0.00000 -0.01459 -0.01434 2.20721 A37 1.86337 -0.00030 0.00000 -0.01451 -0.03349 1.82988 A38 1.91281 -0.00014 0.00000 0.00232 0.00713 1.91995 A39 1.91826 -0.00019 0.00000 0.00508 0.00871 1.92696 A40 1.87719 0.00042 0.00000 -0.00684 -0.02417 1.85301 A41 1.92163 0.00023 0.00000 0.00716 0.00690 1.92853 A42 1.91511 -0.00015 0.00000 -0.01289 -0.00805 1.90706 A43 1.91834 -0.00018 0.00000 0.00480 0.00854 1.92688 A44 1.87192 -0.00001 0.00000 -0.02500 -0.02464 1.84728 A45 1.55181 -0.00004 0.00000 -0.03579 -0.03548 1.51633 A46 1.80321 -0.00025 0.00000 -0.03427 -0.03102 1.77220 A47 2.21552 0.00002 0.00000 0.02274 0.02233 2.23786 A48 1.90399 0.00010 0.00000 0.00476 -0.00242 1.90156 A49 2.02046 0.00004 0.00000 0.02684 0.02822 2.04869 A50 1.86412 -0.00025 0.00000 -0.01965 -0.04230 1.82181 D1 0.58995 -0.00012 0.00000 -0.03461 -0.03475 0.55520 D2 -2.79727 -0.00015 0.00000 -0.02717 -0.02760 -2.82488 D3 -2.99094 0.00003 0.00000 0.01750 0.01785 -2.97309 D4 -0.09497 -0.00001 0.00000 0.02494 0.02499 -0.06998 D5 -1.15004 -0.00004 0.00000 -0.00316 -0.00212 -1.15216 D6 1.74593 -0.00007 0.00000 0.00428 0.00502 1.75095 D7 -0.56468 0.00010 0.00000 0.04910 0.04936 -0.51532 D8 1.54294 0.00008 0.00000 0.04940 0.04951 1.59245 D9 -2.74010 0.00007 0.00000 0.04742 0.04760 -2.69249 D10 3.00333 -0.00004 0.00000 -0.00118 -0.00110 3.00224 D11 -1.17224 -0.00006 0.00000 -0.00088 -0.00095 -1.17319 D12 0.82791 -0.00006 0.00000 -0.00286 -0.00285 0.82506 D13 1.21115 0.00003 0.00000 0.00593 0.00605 1.21720 D14 -2.96442 0.00001 0.00000 0.00623 0.00620 -2.95822 D15 -0.96427 0.00001 0.00000 0.00424 0.00430 -0.95997 D16 0.98978 0.00001 0.00000 0.02137 0.02023 1.01001 D17 -3.04938 0.00000 0.00000 0.02646 0.02674 -3.02264 D18 -1.02046 0.00001 0.00000 0.04178 0.04544 -0.97502 D19 -1.13198 0.00000 0.00000 0.01623 0.01531 -1.11668 D20 1.11204 0.00000 0.00000 0.02133 0.02182 1.13386 D21 3.14096 0.00001 0.00000 0.03665 0.04052 -3.10171 D22 3.10631 -0.00001 0.00000 0.01516 0.01365 3.11996 D23 -0.93285 -0.00001 0.00000 0.02025 0.02016 -0.91269 D24 1.09606 0.00000 0.00000 0.03557 0.03887 1.13493 D25 -0.00280 0.00003 0.00000 0.02361 0.02360 0.02080 D26 2.89676 -0.00003 0.00000 0.01063 0.01038 2.90714 D27 -2.89967 0.00007 0.00000 0.01622 0.01649 -2.88318 D28 -0.00010 0.00001 0.00000 0.00324 0.00327 0.00316 D29 -0.57941 0.00007 0.00000 -0.02501 -0.02497 -0.60438 D30 2.98490 0.00000 0.00000 0.01752 0.01720 3.00210 D31 1.14809 -0.00002 0.00000 0.00814 0.00736 1.15545 D32 2.80504 0.00012 0.00000 -0.01187 -0.01156 2.79348 D33 0.08617 0.00005 0.00000 0.03066 0.03061 0.11677 D34 -1.75065 0.00003 0.00000 0.02129 0.02077 -1.72988 D35 0.54323 -0.00007 0.00000 0.04003 0.03986 0.58309 D36 2.71913 -0.00007 0.00000 0.03637 0.03632 2.75545 D37 -1.56464 -0.00007 0.00000 0.03797 0.03798 -1.52666 D38 -3.00872 0.00000 0.00000 -0.00123 -0.00137 -3.01009 D39 -0.83282 0.00000 0.00000 -0.00489 -0.00491 -0.83774 D40 1.16660 0.00000 0.00000 -0.00329 -0.00326 1.16334 D41 -1.21973 0.00002 0.00000 0.01288 0.01263 -1.20709 D42 0.95617 0.00003 0.00000 0.00922 0.00909 0.96526 D43 2.95559 0.00002 0.00000 0.01082 0.01075 2.96634 D44 1.01099 -0.00003 0.00000 -0.00159 -0.00467 1.00632 D45 -0.99840 0.00001 0.00000 0.01243 0.01364 -0.98475 D46 3.04031 0.00004 0.00000 0.01127 0.01063 3.05094 D47 3.13431 -0.00008 0.00000 -0.00219 -0.00562 3.12869 D48 1.12492 -0.00004 0.00000 0.01184 0.01270 1.13762 D49 -1.11956 -0.00001 0.00000 0.01067 0.00968 -1.10988 D50 -1.10453 -0.00004 0.00000 -0.00109 -0.00380 -1.10833 D51 -3.11391 0.00000 0.00000 0.01294 0.01451 -3.09940 D52 0.92480 0.00003 0.00000 0.01177 0.01150 0.93629 D53 0.01259 -0.00002 0.00000 -0.04906 -0.04901 -0.03642 D54 -2.08344 0.00002 0.00000 -0.05182 -0.05169 -2.13512 D55 2.18077 0.00001 0.00000 -0.04829 -0.04824 2.13254 D56 -2.15558 -0.00003 0.00000 -0.04541 -0.04543 -2.20101 D57 2.03158 0.00001 0.00000 -0.04817 -0.04810 1.98348 D58 0.01260 0.00001 0.00000 -0.04464 -0.04465 -0.03205 D59 2.11005 -0.00005 0.00000 -0.04953 -0.04961 2.06043 D60 0.01402 -0.00001 0.00000 -0.05229 -0.05228 -0.03827 D61 -2.00496 -0.00001 0.00000 -0.04876 -0.04883 -2.05380 D62 -2.06380 0.00004 0.00000 -0.18423 -0.18207 -2.24587 D63 -0.08554 0.00002 0.00000 -0.16926 -0.16716 -0.25270 D64 2.56845 0.00008 0.00000 -0.21149 -0.21179 2.35666 D65 0.00504 0.00001 0.00000 -0.01962 -0.01962 -0.01458 D66 -1.77596 0.00007 0.00000 0.03832 0.03857 -1.73739 D67 1.94700 -0.00024 0.00000 -0.06935 -0.06791 1.87909 D68 -1.93288 0.00014 0.00000 -0.00295 -0.00490 -1.93778 D69 2.56931 0.00020 0.00000 0.05499 0.05329 2.62260 D70 0.00908 -0.00011 0.00000 -0.05268 -0.05319 -0.04411 D71 1.76671 0.00003 0.00000 0.03781 0.03739 1.80410 D72 -0.01428 0.00009 0.00000 0.09575 0.09558 0.08129 D73 -2.57451 -0.00022 0.00000 -0.01192 -0.01090 -2.58541 D74 2.20929 0.00010 0.00000 0.30445 0.30146 2.51075 D75 -1.95984 0.00018 0.00000 0.31803 0.32038 -1.63946 D76 0.12820 0.00011 0.00000 0.32263 0.32113 0.44933 D77 -0.12282 -0.00018 0.00000 -0.35380 -0.35203 -0.47486 D78 -2.20244 -0.00018 0.00000 -0.34532 -0.34236 -2.54480 D79 1.96517 -0.00026 0.00000 -0.34902 -0.35118 1.61399 D80 2.05843 0.00006 0.00000 0.20921 0.20602 2.26445 D81 0.07126 0.00015 0.00000 0.25220 0.24909 0.32036 D82 -2.56125 -0.00011 0.00000 0.15843 0.15650 -2.40475 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.618417 0.001800 NO RMS Displacement 0.091720 0.001200 NO Predicted change in Energy=-5.642418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146980 1.376132 0.370929 2 6 0 -0.824731 0.713953 1.537617 3 6 0 -0.808755 -0.696692 1.537558 4 6 0 -1.094537 -1.355795 0.353087 5 6 0 -2.108237 -0.779579 -0.617021 6 6 0 -2.116155 0.778990 -0.625893 7 1 0 -1.008062 2.454765 0.318598 8 1 0 -0.377159 1.257368 2.365958 9 1 0 -0.352510 -1.232469 2.365581 10 1 0 -0.956720 -2.435276 0.307810 11 1 0 -1.933280 -1.176582 -1.626041 12 1 0 -3.126152 1.134769 -0.377690 13 1 0 -3.102153 -1.145945 -0.326923 14 1 0 -1.913025 1.168950 -1.632613 15 6 0 0.708990 -0.694429 -0.825555 16 8 0 1.768216 -1.148667 -0.031384 17 6 0 2.605578 -0.018979 0.137398 18 6 0 0.739240 0.688219 -0.833930 19 1 0 0.410158 -1.336504 -1.644545 20 1 0 3.037838 -0.020799 1.140461 21 1 0 3.404786 -0.012700 -0.629268 22 1 0 0.411977 1.359447 -1.615171 23 8 0 1.767408 1.121138 -0.010531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379669 0.000000 3 C 2.402503 1.410735 0.000000 4 C 2.732489 2.399951 1.385302 0.000000 5 C 2.558740 2.918988 2.517486 1.516813 0.000000 6 C 1.513120 2.520473 2.927022 2.561135 1.558614 7 H 1.088800 2.133084 3.384859 3.811697 3.542138 8 H 2.141698 1.087092 2.165842 3.375634 4.005489 9 H 3.378553 2.167273 1.086663 2.148475 3.490501 10 H 3.816676 3.383414 2.134678 1.089184 2.218701 11 H 3.335042 3.848602 3.391638 2.156978 1.098336 12 H 2.129743 3.023578 3.520335 3.296120 2.181321 13 H 3.266584 3.481720 2.989614 2.130017 1.098295 14 H 2.154977 3.382567 3.840575 3.314704 2.205969 15 C 3.027115 3.149671 2.808534 2.253733 2.826217 16 O 3.877478 3.557316 3.050679 2.895872 3.937777 17 C 4.010307 3.776880 3.751988 3.940108 4.834016 18 C 2.341524 2.840934 3.152495 2.991612 3.210857 19 H 3.720914 3.981893 3.467115 2.501002 2.776379 20 H 4.478426 3.951839 3.925658 4.413467 5.490589 21 H 4.862903 4.807519 4.787161 4.797170 5.566119 22 H 2.524920 3.447635 3.956968 3.676434 3.453001 23 O 2.950287 3.046596 3.512506 3.802387 4.359034 6 7 8 9 10 6 C 0.000000 7 H 2.219945 0.000000 8 H 3.493441 2.454278 0.000000 9 H 4.013145 4.267972 2.489959 0.000000 10 H 3.542259 4.890322 4.267023 2.458910 0.000000 11 H 2.204087 4.221887 4.927645 4.293600 2.505545 12 H 1.099217 2.591044 3.885819 4.563161 4.233387 13 H 2.183334 4.215094 4.522511 3.849364 2.582275 14 H 1.098551 2.505893 4.284305 4.918086 4.203594 15 C 3.192534 3.764941 3.895509 3.405822 2.662641 16 O 4.376945 4.562338 4.017324 3.201554 3.032440 17 C 4.849137 4.382994 3.936021 3.897133 4.307842 18 C 2.864402 2.738991 3.436504 3.888166 3.733105 19 H 3.448945 4.498777 4.840679 4.083331 2.624375 20 H 5.506661 4.813853 3.846786 3.803094 4.741255 21 H 5.577417 5.143935 4.988744 4.957241 5.076390 22 H 2.776158 2.637365 4.059870 4.811326 4.468905 23 O 3.946872 3.096792 3.203970 3.959725 4.491135 11 12 13 14 15 11 H 0.000000 12 H 2.885077 0.000000 13 H 1.747830 2.281405 0.000000 14 H 2.345629 1.745760 2.911630 0.000000 15 C 2.802649 4.272571 3.870054 3.316396 0.000000 16 O 4.030482 5.411917 4.879329 4.635387 1.399643 17 C 5.005097 5.869342 5.836423 4.996186 2.231716 18 C 3.353698 3.917757 4.286900 2.811317 1.383004 19 H 2.348961 4.496398 3.756164 3.416814 1.082730 20 H 5.805289 6.452510 6.412383 5.797972 3.121303 21 H 5.553659 6.635746 6.611802 5.539144 2.787580 22 H 3.454243 3.755023 4.503963 2.332858 2.220387 23 O 4.645910 4.907333 5.380743 4.022315 2.254062 16 17 18 19 20 16 O 0.000000 17 C 1.416283 0.000000 18 C 2.253225 2.219645 0.000000 19 H 2.117048 3.119465 2.205650 0.000000 20 H 2.063310 1.092240 3.111990 4.048708 0.000000 21 H 2.079964 1.107497 2.763750 3.427980 1.807390 22 H 3.261657 3.127849 1.080734 2.696112 4.048918 23 O 2.269901 1.422771 1.386555 3.248404 2.059805 21 22 23 21 H 0.000000 22 H 3.436815 0.000000 23 O 2.085529 2.113967 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151654 -1.371361 0.255363 2 6 0 0.849078 -0.742078 1.445295 3 6 0 0.816829 0.667843 1.480746 4 6 0 1.067292 1.359342 0.306796 5 6 0 2.064677 0.819522 -0.700447 6 6 0 2.090369 -0.738145 -0.748324 7 1 0 1.024008 -2.449980 0.179390 8 1 0 0.427241 -1.311119 2.269927 9 1 0 0.373864 1.177491 2.332144 10 1 0 0.916011 2.437862 0.291610 11 1 0 1.861672 1.239116 -1.694968 12 1 0 3.109916 -1.087673 -0.532380 13 1 0 3.060794 1.190640 -0.424273 14 1 0 1.868333 -1.105616 -1.759501 15 6 0 -0.755476 0.705419 -0.846120 16 8 0 -1.801067 1.127090 -0.016703 17 6 0 -2.621176 -0.016474 0.143118 18 6 0 -0.769958 -0.676868 -0.888238 19 1 0 -0.483249 1.371049 -1.655523 20 1 0 -3.029922 -0.044602 1.155602 21 1 0 -3.437917 -0.013541 -0.604861 22 1 0 -0.453277 -1.324631 -1.693285 23 8 0 -1.773584 -1.142364 -0.052425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9672831 0.9964871 0.9244761 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4898607471 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_TS_b3lyp_631Gd_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 -0.015330 -0.000685 -0.006203 Ang= -1.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490034521 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000961556 0.000630346 -0.001335170 2 6 -0.000325279 -0.000257826 0.001457099 3 6 0.000017657 -0.000339384 -0.000688754 4 6 -0.000743786 0.000148000 0.000690658 5 6 0.000969047 0.000278010 -0.000062177 6 6 -0.000666911 -0.000506832 -0.000013725 7 1 -0.000502825 0.000086841 0.000152280 8 1 0.000015695 -0.000000186 -0.000015332 9 1 0.000253666 0.000028564 -0.000058566 10 1 0.000286399 0.000095949 -0.000272605 11 1 -0.000050365 0.000098961 0.000037459 12 1 0.000174800 0.000012279 -0.000001703 13 1 -0.000002179 0.000037510 0.000152516 14 1 0.000113557 -0.000117410 0.000112310 15 6 0.001327265 -0.001685647 -0.001556731 16 8 0.001240765 -0.002046867 -0.000785169 17 6 -0.001399434 0.001259030 0.002520895 18 6 -0.005607921 0.001475832 0.000313134 19 1 -0.000395004 -0.000166699 0.000291732 20 1 -0.000626065 -0.000490181 0.000494541 21 1 -0.001948253 0.000388910 0.000104806 22 1 0.000303242 -0.000129622 -0.000432710 23 8 0.006604374 0.001200423 -0.001104789 ------------------------------------------------------------------- Cartesian Forces: Max 0.006604374 RMS 0.001308086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003553378 RMS 0.000554883 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00033 0.00153 0.00276 0.00428 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02299 Eigenvalues --- 0.02372 0.02528 0.02832 0.03216 0.03496 Eigenvalues --- 0.03608 0.04079 0.04362 0.04637 0.05186 Eigenvalues --- 0.05188 0.05469 0.07197 0.07201 0.07503 Eigenvalues --- 0.07547 0.07929 0.08523 0.09184 0.09383 Eigenvalues --- 0.09513 0.09993 0.10656 0.10957 0.11801 Eigenvalues --- 0.11870 0.12563 0.14558 0.18551 0.18958 Eigenvalues --- 0.22761 0.25298 0.25518 0.25886 0.28526 Eigenvalues --- 0.28655 0.29881 0.30409 0.31505 0.31811 Eigenvalues --- 0.31906 0.32726 0.33948 0.35262 0.35271 Eigenvalues --- 0.35971 0.36062 0.36971 0.38791 0.39047 Eigenvalues --- 0.41451 0.41519 0.43826 Eigenvectors required to have negative eigenvalues: R11 R4 D69 D73 D64 1 -0.56434 -0.55918 -0.17564 0.17412 -0.15728 D82 R18 D29 D1 D66 1 0.15331 0.12363 -0.11784 0.11767 -0.11248 RFO step: Lambda0=9.582893008D-06 Lambda=-1.36570138D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04749236 RMS(Int)= 0.00263444 Iteration 2 RMS(Cart)= 0.00320518 RMS(Int)= 0.00086708 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00086707 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60720 0.00121 0.00000 0.00594 0.00586 2.61306 R2 2.85938 0.00015 0.00000 0.00255 0.00272 2.86210 R3 2.05753 0.00001 0.00000 0.00023 0.00023 2.05777 R4 4.42484 -0.00025 0.00000 -0.06218 -0.06233 4.36251 R5 2.66590 0.00040 0.00000 0.00207 0.00185 2.66776 R6 2.05431 -0.00001 0.00000 -0.00001 -0.00001 2.05430 R7 2.61784 -0.00028 0.00000 -0.00464 -0.00476 2.61308 R8 2.05350 0.00005 0.00000 0.00079 0.00079 2.05429 R9 2.86636 -0.00039 0.00000 -0.00438 -0.00415 2.86221 R10 2.05826 -0.00005 0.00000 -0.00055 -0.00055 2.05771 R11 4.25894 -0.00034 0.00000 0.08325 0.08322 4.34216 R12 2.94535 -0.00017 0.00000 -0.00266 -0.00214 2.94321 R13 2.07555 -0.00008 0.00000 -0.00026 -0.00026 2.07530 R14 2.07548 0.00003 0.00000 0.00087 0.00087 2.07635 R15 2.07722 -0.00016 0.00000 -0.00098 -0.00098 2.07624 R16 2.07596 -0.00012 0.00000 -0.00030 -0.00030 2.07566 R17 2.64494 0.00055 0.00000 -0.01208 -0.01161 2.63333 R18 2.61350 0.00191 0.00000 0.00124 0.00121 2.61471 R19 2.04606 -0.00001 0.00000 -0.00234 -0.00234 2.04373 R20 2.67639 0.00054 0.00000 0.00981 0.00990 2.68629 R21 2.06403 0.00021 0.00000 0.00289 0.00289 2.06693 R22 2.09287 -0.00148 0.00000 -0.00641 -0.00641 2.08646 R23 2.68865 -0.00125 0.00000 -0.00471 -0.00522 2.68343 R24 2.04229 0.00014 0.00000 0.00099 0.00099 2.04328 R25 2.62021 0.00355 0.00000 0.01445 0.01415 2.63436 A1 2.11447 -0.00033 0.00000 -0.00593 -0.00622 2.10825 A2 2.07867 0.00012 0.00000 -0.00053 -0.00090 2.07777 A3 1.67697 0.00008 0.00000 0.01925 0.01947 1.69643 A4 2.02753 0.00014 0.00000 -0.00446 -0.00430 2.02322 A5 1.63187 -0.00010 0.00000 0.00679 0.00655 1.63842 A6 1.73507 0.00019 0.00000 0.00252 0.00261 1.73768 A7 2.07434 -0.00026 0.00000 -0.00499 -0.00483 2.06952 A8 2.09508 0.00010 0.00000 0.00116 0.00106 2.09615 A9 2.08888 0.00015 0.00000 0.00158 0.00145 2.09033 A10 2.06400 0.00028 0.00000 0.00445 0.00457 2.06858 A11 2.09179 -0.00014 0.00000 -0.00163 -0.00171 2.09007 A12 2.09850 -0.00012 0.00000 -0.00137 -0.00144 2.09706 A13 2.09899 -0.00009 0.00000 0.00497 0.00466 2.10365 A14 2.07257 0.00007 0.00000 0.00482 0.00454 2.07711 A15 1.71373 0.00021 0.00000 -0.01246 -0.01222 1.70152 A16 2.02025 0.00010 0.00000 0.00341 0.00351 2.02376 A17 1.65976 -0.00011 0.00000 -0.01187 -0.01209 1.64767 A18 1.73944 -0.00028 0.00000 -0.00487 -0.00481 1.73462 A19 1.96808 0.00042 0.00000 0.00152 0.00149 1.96957 A20 1.92175 -0.00004 0.00000 0.00221 0.00221 1.92395 A21 1.88509 -0.00020 0.00000 -0.00091 -0.00089 1.88419 A22 1.93588 -0.00015 0.00000 0.00048 0.00051 1.93640 A23 1.90760 -0.00016 0.00000 -0.00222 -0.00225 1.90535 A24 1.84028 0.00011 0.00000 -0.00137 -0.00138 1.83891 A25 1.96885 0.00002 0.00000 0.00050 0.00040 1.96925 A26 1.88813 -0.00004 0.00000 -0.00108 -0.00105 1.88708 A27 1.92324 -0.00003 0.00000 -0.00141 -0.00138 1.92186 A28 1.90397 0.00002 0.00000 0.00165 0.00166 1.90563 A29 1.93825 -0.00001 0.00000 -0.00136 -0.00131 1.93694 A30 1.83582 0.00004 0.00000 0.00184 0.00182 1.83764 A31 1.78609 -0.00033 0.00000 -0.00327 -0.00195 1.78413 A32 1.89025 -0.00026 0.00000 -0.02036 -0.02045 1.86980 A33 1.57149 0.00013 0.00000 -0.02308 -0.02305 1.54844 A34 1.88740 0.00037 0.00000 0.01642 0.01486 1.90226 A35 2.03265 -0.00005 0.00000 -0.00158 -0.00143 2.03123 A36 2.20721 -0.00009 0.00000 0.01277 0.01250 2.21971 A37 1.82988 -0.00053 0.00000 0.02296 0.01804 1.84792 A38 1.91995 -0.00046 0.00000 -0.00884 -0.00769 1.91226 A39 1.92696 -0.00119 0.00000 -0.01184 -0.01077 1.91619 A40 1.85301 0.00214 0.00000 0.02500 0.02030 1.87332 A41 1.92853 0.00105 0.00000 0.00303 0.00291 1.93144 A42 1.90706 0.00006 0.00000 0.00712 0.00835 1.91541 A43 1.92688 -0.00157 0.00000 -0.01369 -0.01256 1.91432 A44 1.84728 0.00005 0.00000 0.01909 0.01924 1.86652 A45 1.51633 0.00036 0.00000 0.02505 0.02524 1.54158 A46 1.77220 0.00061 0.00000 0.01801 0.01870 1.79090 A47 2.23786 -0.00025 0.00000 -0.01424 -0.01474 2.22312 A48 1.90156 -0.00049 0.00000 0.00166 -0.00059 1.90098 A49 2.04869 0.00030 0.00000 -0.01723 -0.01709 2.03160 A50 1.82181 -0.00070 0.00000 0.03382 0.02725 1.84906 D1 0.55520 0.00004 0.00000 0.02091 0.02087 0.57607 D2 -2.82488 -0.00005 0.00000 0.01054 0.01043 -2.81445 D3 -2.97309 -0.00013 0.00000 -0.01244 -0.01236 -2.98545 D4 -0.06998 -0.00021 0.00000 -0.02281 -0.02281 -0.09278 D5 -1.15216 0.00017 0.00000 0.00197 0.00226 -1.14991 D6 1.75095 0.00008 0.00000 -0.00841 -0.00819 1.74276 D7 -0.51532 -0.00001 0.00000 -0.02016 -0.02009 -0.53541 D8 1.59245 0.00000 0.00000 -0.01850 -0.01847 1.57398 D9 -2.69249 0.00001 0.00000 -0.01766 -0.01761 -2.71010 D10 3.00224 0.00015 0.00000 0.01142 0.01142 3.01366 D11 -1.17319 0.00016 0.00000 0.01307 0.01304 -1.16015 D12 0.82506 0.00017 0.00000 0.01392 0.01390 0.83896 D13 1.21720 -0.00003 0.00000 0.00583 0.00586 1.22306 D14 -2.95822 -0.00002 0.00000 0.00748 0.00748 -2.95074 D15 -0.95997 -0.00001 0.00000 0.00833 0.00834 -0.95163 D16 1.01001 -0.00013 0.00000 -0.00943 -0.00979 1.00022 D17 -3.02264 -0.00027 0.00000 -0.01333 -0.01318 -3.03582 D18 -0.97502 0.00014 0.00000 -0.02509 -0.02401 -0.99903 D19 -1.11668 0.00020 0.00000 -0.00718 -0.00750 -1.12418 D20 1.13386 0.00007 0.00000 -0.01108 -0.01090 1.12296 D21 -3.10171 0.00048 0.00000 -0.02284 -0.02172 -3.12343 D22 3.11996 0.00005 0.00000 -0.00447 -0.00494 3.11502 D23 -0.91269 -0.00008 0.00000 -0.00837 -0.00834 -0.92103 D24 1.13493 0.00033 0.00000 -0.02013 -0.01916 1.11577 D25 0.02080 -0.00018 0.00000 -0.02153 -0.02153 -0.00073 D26 2.90714 -0.00011 0.00000 -0.01542 -0.01547 2.89167 D27 -2.88318 -0.00009 0.00000 -0.01114 -0.01107 -2.89425 D28 0.00316 -0.00002 0.00000 -0.00503 -0.00502 -0.00185 D29 -0.60438 0.00024 0.00000 0.01986 0.01989 -0.58449 D30 3.00210 0.00004 0.00000 -0.01258 -0.01268 2.98943 D31 1.15545 0.00022 0.00000 -0.00069 -0.00088 1.15457 D32 2.79348 0.00017 0.00000 0.01375 0.01385 2.80733 D33 0.11677 -0.00003 0.00000 -0.01869 -0.01872 0.09806 D34 -1.72988 0.00015 0.00000 -0.00679 -0.00692 -1.73680 D35 0.58309 -0.00009 0.00000 -0.01869 -0.01874 0.56435 D36 2.75545 -0.00001 0.00000 -0.01528 -0.01528 2.74017 D37 -1.52666 -0.00001 0.00000 -0.01625 -0.01625 -1.54291 D38 -3.01009 0.00010 0.00000 0.01317 0.01313 -2.99696 D39 -0.83774 0.00019 0.00000 0.01658 0.01659 -0.82115 D40 1.16334 0.00018 0.00000 0.01561 0.01562 1.17896 D41 -1.20709 -0.00025 0.00000 0.00223 0.00214 -1.20495 D42 0.96526 -0.00016 0.00000 0.00565 0.00560 0.97086 D43 2.96634 -0.00017 0.00000 0.00468 0.00463 2.97098 D44 1.00632 0.00010 0.00000 0.00118 0.00039 1.00671 D45 -0.98475 -0.00006 0.00000 -0.00785 -0.00750 -0.99226 D46 3.05094 0.00004 0.00000 -0.00650 -0.00677 3.04417 D47 3.12869 0.00002 0.00000 0.00123 0.00037 3.12906 D48 1.13762 -0.00014 0.00000 -0.00781 -0.00752 1.13009 D49 -1.10988 -0.00004 0.00000 -0.00645 -0.00679 -1.11666 D50 -1.10833 0.00004 0.00000 0.00101 0.00032 -1.10801 D51 -3.09940 -0.00012 0.00000 -0.00803 -0.00758 -3.10698 D52 0.93629 -0.00001 0.00000 -0.00667 -0.00684 0.92945 D53 -0.03642 0.00009 0.00000 0.01822 0.01822 -0.01820 D54 -2.13512 0.00011 0.00000 0.01812 0.01814 -2.11698 D55 2.13254 0.00005 0.00000 0.01568 0.01569 2.14823 D56 -2.20101 -0.00006 0.00000 0.01382 0.01380 -2.18721 D57 1.98348 -0.00004 0.00000 0.01372 0.01373 1.99720 D58 -0.03205 -0.00010 0.00000 0.01128 0.01127 -0.02078 D59 2.06043 -0.00001 0.00000 0.01653 0.01651 2.07694 D60 -0.03827 0.00001 0.00000 0.01643 0.01643 -0.02184 D61 -2.05380 -0.00005 0.00000 0.01399 0.01398 -2.03981 D62 -2.24587 0.00081 0.00000 0.08870 0.08904 -2.15682 D63 -0.25270 0.00051 0.00000 0.07073 0.07090 -0.18180 D64 2.35666 0.00084 0.00000 0.11740 0.11690 2.47356 D65 -0.01458 -0.00004 0.00000 0.00966 0.00966 -0.00491 D66 -1.73739 -0.00046 0.00000 -0.03405 -0.03386 -1.77125 D67 1.87909 0.00047 0.00000 0.03953 0.03976 1.91885 D68 -1.93778 0.00029 0.00000 0.01525 0.01473 -1.92304 D69 2.62260 -0.00013 0.00000 -0.02846 -0.02879 2.59381 D70 -0.04411 0.00080 0.00000 0.04512 0.04483 0.00072 D71 1.80410 -0.00012 0.00000 -0.03200 -0.03233 1.77178 D72 0.08129 -0.00055 0.00000 -0.07572 -0.07585 0.00545 D73 -2.58541 0.00039 0.00000 -0.00214 -0.00223 -2.58765 D74 2.51075 0.00032 0.00000 -0.13886 -0.13967 2.37108 D75 -1.63946 0.00054 0.00000 -0.14884 -0.14810 -1.78756 D76 0.44933 -0.00073 0.00000 -0.15688 -0.15713 0.29220 D77 -0.47486 0.00136 0.00000 0.18254 0.18295 -0.29191 D78 -2.54480 0.00068 0.00000 0.17536 0.17604 -2.36876 D79 1.61399 0.00034 0.00000 0.17571 0.17507 1.78906 D80 2.26445 -0.00144 0.00000 -0.10877 -0.10953 2.15492 D81 0.32036 -0.00160 0.00000 -0.13873 -0.13944 0.18092 D82 -2.40475 -0.00064 0.00000 -0.07441 -0.07499 -2.47974 Item Value Threshold Converged? Maximum Force 0.003553 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.305862 0.001800 NO RMS Displacement 0.047235 0.001200 NO Predicted change in Energy=-8.579394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.114553 1.367901 0.360504 2 6 0 -0.789438 0.706742 1.530641 3 6 0 -0.782874 -0.704958 1.529093 4 6 0 -1.102866 -1.365413 0.357134 5 6 0 -2.117439 -0.780434 -0.603338 6 6 0 -2.114127 0.777019 -0.611915 7 1 0 -0.980687 2.447308 0.308422 8 1 0 -0.325953 1.247715 2.351791 9 1 0 -0.312787 -1.243145 2.348313 10 1 0 -0.962567 -2.443900 0.303547 11 1 0 -1.957402 -1.178964 -1.614083 12 1 0 -3.113751 1.141701 -0.338236 13 1 0 -3.112484 -1.137454 -0.303862 14 1 0 -1.931417 1.164312 -1.623391 15 6 0 0.715744 -0.689297 -0.873831 16 8 0 1.781487 -1.146135 -0.100962 17 6 0 2.580508 -0.003057 0.174113 18 6 0 0.718141 0.694341 -0.871124 19 1 0 0.387068 -1.340738 -1.672095 20 1 0 2.875982 -0.007531 1.227208 21 1 0 3.469924 -0.002462 -0.480096 22 1 0 0.388330 1.352820 -1.662797 23 8 0 1.786896 1.142943 -0.096605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382770 0.000000 3 C 2.402572 1.411716 0.000000 4 C 2.733342 2.401913 1.382781 0.000000 5 C 2.559319 2.920470 2.516748 1.514617 0.000000 6 C 1.514559 2.519978 2.924450 2.559633 1.557480 7 H 1.088923 2.135408 3.386141 3.814990 3.541445 8 H 2.145124 1.087087 2.167612 3.377971 4.006943 9 H 3.378132 2.167450 1.087083 2.145686 3.490431 10 H 3.815255 3.385598 2.134987 1.088893 2.218848 11 H 3.331053 3.848288 3.388769 2.156546 1.098201 12 H 2.129835 3.014021 3.511418 3.288285 2.181174 13 H 3.272600 3.487550 2.995639 2.127779 1.098755 14 H 2.155123 3.385469 3.840764 3.317904 2.203894 15 C 3.017555 3.161643 2.831987 2.297771 2.847525 16 O 3.862691 3.564399 3.070451 2.928725 3.948132 17 C 3.945598 3.701421 3.693370 3.931509 4.824878 18 C 2.308541 2.835740 3.157867 3.011191 3.207364 19 H 3.704463 3.979178 3.467072 2.517594 2.780060 20 H 4.308986 3.746673 3.736947 4.293264 5.374247 21 H 4.858182 4.763213 4.755695 4.844481 5.642610 22 H 2.520443 3.464477 3.974208 3.700348 3.457181 23 O 2.945838 3.078262 3.558279 3.853370 4.381779 6 7 8 9 10 6 C 0.000000 7 H 2.218462 0.000000 8 H 3.493233 2.458263 0.000000 9 H 4.011090 4.269273 2.490897 0.000000 10 H 3.540971 4.891244 4.269496 2.458677 0.000000 11 H 2.203355 4.218987 4.927327 4.290625 2.503410 12 H 1.098700 2.583165 3.875475 4.555265 4.230368 13 H 2.181013 4.215444 4.528386 3.857914 2.588027 14 H 1.098390 2.506366 4.287953 4.918357 4.203683 15 C 3.197946 3.756847 3.904073 3.427366 2.698440 16 O 4.374404 4.550828 4.023409 3.224026 3.062296 17 C 4.823480 4.324863 3.841123 3.825718 4.304399 18 C 2.845306 2.711133 3.432716 3.896336 3.748758 19 H 3.444539 4.488039 4.837369 4.082034 2.634700 20 H 5.375787 4.663078 3.618386 3.598870 4.639344 21 H 5.639733 5.141116 4.898082 4.883451 5.120712 22 H 2.774562 2.637767 4.078990 4.829037 4.484028 23 O 3.951889 3.086249 3.235699 4.009951 4.537082 11 12 13 14 15 11 H 0.000000 12 H 2.889709 0.000000 13 H 1.747174 2.279415 0.000000 14 H 2.343439 1.746439 2.904169 0.000000 15 C 2.816640 4.278370 3.896285 3.317404 0.000000 16 O 4.033597 5.408683 4.898183 4.630509 1.393498 17 C 5.017274 5.830743 5.824558 4.995122 2.246432 18 C 3.349596 3.894547 4.283800 2.794089 1.383642 19 H 2.350760 4.494154 3.763010 3.413652 1.081494 20 H 5.727722 6.296686 6.283520 5.710536 3.089628 21 H 5.667976 6.683862 6.681867 5.642957 2.865706 22 H 3.451777 3.750147 4.505981 2.327727 2.213573 23 O 4.659803 4.906601 5.408058 4.019625 2.260211 16 17 18 19 20 16 O 0.000000 17 C 1.421523 0.000000 18 C 2.260797 2.246619 0.000000 19 H 2.109677 3.163709 2.211947 0.000000 20 H 2.063583 1.093771 3.090615 4.046986 0.000000 21 H 2.074258 1.104106 2.865440 3.565928 1.807673 22 H 3.259599 3.165167 1.081256 2.693574 4.048592 23 O 2.289089 1.420009 1.394045 3.257355 2.064505 21 22 23 21 H 0.000000 22 H 3.568163 0.000000 23 O 2.071618 2.110211 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112012 -1.367299 0.286240 2 6 0 0.820955 -0.708486 1.466623 3 6 0 0.812820 0.703206 1.467700 4 6 0 1.097270 1.366002 0.287923 5 6 0 2.083604 0.783796 -0.703159 6 6 0 2.081728 -0.773643 -0.714316 7 1 0 0.977833 -2.446768 0.236285 8 1 0 0.382563 -1.251370 2.300197 9 1 0 0.366601 1.239475 2.301398 10 1 0 0.954278 2.444417 0.240369 11 1 0 1.893292 1.183851 -1.708038 12 1 0 3.089408 -1.137653 -0.470969 13 1 0 3.086689 1.141438 -0.432649 14 1 0 1.869581 -1.159434 -1.720607 15 6 0 -0.756243 0.689904 -0.889844 16 8 0 -1.799139 1.144227 -0.084988 17 6 0 -2.588430 -0.000219 0.211645 18 6 0 -0.757059 -0.693739 -0.889449 19 1 0 -0.452042 1.343064 -1.696362 20 1 0 -2.852611 0.002141 1.273030 21 1 0 -3.496817 -0.000718 -0.415955 22 1 0 -0.450111 -1.350505 -1.691668 23 8 0 -1.801936 -1.144860 -0.084413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9520548 0.9974478 0.9261415 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8553586032 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_TS_b3lyp_631Gd_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.011569 0.001160 0.004541 Ang= 1.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490574808 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153451 -0.000146616 0.000160780 2 6 -0.000077582 0.000041183 -0.000305698 3 6 0.000132610 0.000050276 0.000018065 4 6 -0.000142517 -0.000013945 0.000141438 5 6 -0.000052908 -0.000035915 0.000003000 6 6 0.000039317 0.000069786 0.000016656 7 1 0.000023749 -0.000004004 0.000062228 8 1 -0.000004585 -0.000002686 0.000014960 9 1 0.000001053 0.000008241 -0.000004241 10 1 0.000031799 -0.000007235 0.000006019 11 1 0.000048068 -0.000022263 -0.000011369 12 1 -0.000005234 0.000012360 0.000031805 13 1 -0.000002025 -0.000007558 -0.000070184 14 1 -0.000042512 0.000005008 -0.000014808 15 6 0.000243815 0.000368984 0.000110664 16 8 -0.000161359 0.000517348 0.000052037 17 6 -0.000235595 -0.000602043 -0.000917153 18 6 0.001242655 -0.000405224 0.000422411 19 1 -0.000106849 0.000011301 0.000075503 20 1 -0.000141227 0.000153663 -0.000097460 21 1 0.000435276 -0.000154848 0.000206407 22 1 0.000037338 -0.000033559 -0.000006149 23 8 -0.001416739 0.000197743 0.000105086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416739 RMS 0.000302100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001062774 RMS 0.000142236 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00035 0.00179 0.00328 0.00473 Eigenvalues --- 0.01344 0.01441 0.01498 0.01600 0.02301 Eigenvalues --- 0.02384 0.02529 0.02834 0.03217 0.03509 Eigenvalues --- 0.03611 0.04079 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07201 0.07204 0.07504 Eigenvalues --- 0.07547 0.07938 0.08524 0.09193 0.09457 Eigenvalues --- 0.09539 0.10075 0.10658 0.10968 0.11803 Eigenvalues --- 0.11868 0.12640 0.14566 0.18600 0.18980 Eigenvalues --- 0.23131 0.25513 0.25761 0.25890 0.28657 Eigenvalues --- 0.29201 0.29886 0.30412 0.31507 0.31907 Eigenvalues --- 0.31968 0.32735 0.33957 0.35265 0.35273 Eigenvalues --- 0.35972 0.36064 0.37259 0.38793 0.39083 Eigenvalues --- 0.41524 0.41592 0.43833 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D69 D64 1 0.56512 0.55835 -0.17518 0.17402 0.15778 D82 R18 D29 D1 D35 1 -0.15541 -0.12391 0.11838 -0.11693 -0.11280 RFO step: Lambda0=7.500645068D-07 Lambda=-2.62374075D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00799565 RMS(Int)= 0.00004675 Iteration 2 RMS(Cart)= 0.00005520 RMS(Int)= 0.00001505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 -0.00027 0.00000 0.00055 0.00055 2.61361 R2 2.86210 -0.00001 0.00000 0.00061 0.00061 2.86271 R3 2.05777 0.00000 0.00000 0.00004 0.00004 2.05780 R4 4.36251 -0.00003 0.00000 -0.02146 -0.02146 4.34105 R5 2.66776 -0.00008 0.00000 -0.00057 -0.00056 2.66720 R6 2.05430 0.00001 0.00000 -0.00004 -0.00004 2.05426 R7 2.61308 -0.00002 0.00000 -0.00055 -0.00055 2.61253 R8 2.05429 -0.00001 0.00000 0.00004 0.00004 2.05433 R9 2.86221 0.00000 0.00000 -0.00036 -0.00036 2.86185 R10 2.05771 0.00001 0.00000 0.00004 0.00004 2.05774 R11 4.34216 0.00002 0.00000 0.01452 0.01451 4.35667 R12 2.94321 0.00001 0.00000 0.00033 0.00033 2.94354 R13 2.07530 0.00002 0.00000 0.00032 0.00032 2.07562 R14 2.07635 -0.00001 0.00000 0.00003 0.00003 2.07637 R15 2.07624 0.00002 0.00000 -0.00003 -0.00003 2.07621 R16 2.07566 0.00001 0.00000 -0.00018 -0.00018 2.07548 R17 2.63333 -0.00050 0.00000 -0.00277 -0.00277 2.63056 R18 2.61471 -0.00039 0.00000 -0.00053 -0.00054 2.61417 R19 2.04373 -0.00003 0.00000 -0.00043 -0.00043 2.04330 R20 2.68629 -0.00053 0.00000 -0.00216 -0.00216 2.68413 R21 2.06693 -0.00013 0.00000 -0.00041 -0.00041 2.06651 R22 2.08646 0.00023 0.00000 0.00087 0.00087 2.08733 R23 2.68343 0.00022 0.00000 0.00137 0.00137 2.68480 R24 2.04328 -0.00003 0.00000 0.00049 0.00049 2.04377 R25 2.63436 -0.00106 0.00000 -0.00165 -0.00165 2.63272 A1 2.10825 0.00004 0.00000 -0.00340 -0.00346 2.10480 A2 2.07777 -0.00002 0.00000 -0.00108 -0.00109 2.07668 A3 1.69643 -0.00004 0.00000 0.00413 0.00415 1.70058 A4 2.02322 -0.00002 0.00000 0.00011 0.00011 2.02334 A5 1.63842 0.00005 0.00000 0.00735 0.00735 1.64577 A6 1.73768 0.00000 0.00000 -0.00084 -0.00084 1.73684 A7 2.06952 0.00005 0.00000 -0.00113 -0.00114 2.06837 A8 2.09615 -0.00002 0.00000 0.00081 0.00082 2.09696 A9 2.09033 -0.00003 0.00000 0.00005 0.00006 2.09039 A10 2.06858 -0.00005 0.00000 0.00091 0.00090 2.06948 A11 2.09007 0.00001 0.00000 0.00007 0.00008 2.09015 A12 2.09706 0.00003 0.00000 -0.00054 -0.00053 2.09653 A13 2.10365 0.00005 0.00000 0.00352 0.00347 2.10712 A14 2.07711 -0.00001 0.00000 0.00024 0.00023 2.07734 A15 1.70152 -0.00009 0.00000 -0.00443 -0.00441 1.69711 A16 2.02376 -0.00002 0.00000 0.00031 0.00032 2.02408 A17 1.64767 0.00002 0.00000 -0.00582 -0.00582 1.64186 A18 1.73462 0.00003 0.00000 0.00064 0.00064 1.73527 A19 1.96957 -0.00007 0.00000 -0.00037 -0.00045 1.96912 A20 1.92395 0.00001 0.00000 -0.00127 -0.00125 1.92271 A21 1.88419 0.00003 0.00000 0.00226 0.00228 1.88648 A22 1.93640 0.00003 0.00000 0.00041 0.00043 1.93683 A23 1.90535 0.00003 0.00000 -0.00002 0.00000 1.90536 A24 1.83891 -0.00002 0.00000 -0.00098 -0.00099 1.83792 A25 1.96925 0.00000 0.00000 0.00002 -0.00006 1.96920 A26 1.88708 0.00000 0.00000 -0.00165 -0.00163 1.88546 A27 1.92186 0.00000 0.00000 0.00101 0.00104 1.92290 A28 1.90563 0.00001 0.00000 0.00007 0.00010 1.90572 A29 1.93694 0.00000 0.00000 -0.00039 -0.00036 1.93658 A30 1.83764 0.00000 0.00000 0.00094 0.00093 1.83858 A31 1.78413 -0.00014 0.00000 0.00087 0.00088 1.78501 A32 1.86980 0.00007 0.00000 -0.00351 -0.00352 1.86628 A33 1.54844 -0.00002 0.00000 -0.00638 -0.00637 1.54207 A34 1.90226 -0.00001 0.00000 -0.00009 -0.00010 1.90216 A35 2.03123 0.00002 0.00000 0.00207 0.00205 2.03328 A36 2.21971 0.00003 0.00000 0.00328 0.00324 2.22295 A37 1.84792 -0.00009 0.00000 -0.00058 -0.00059 1.84732 A38 1.91226 -0.00007 0.00000 -0.00047 -0.00047 1.91179 A39 1.91619 0.00016 0.00000 0.00207 0.00207 1.91826 A40 1.87332 -0.00002 0.00000 -0.00055 -0.00056 1.87275 A41 1.93144 -0.00016 0.00000 -0.00177 -0.00177 1.92967 A42 1.91541 -0.00030 0.00000 -0.00323 -0.00323 1.91218 A43 1.91432 0.00039 0.00000 0.00399 0.00399 1.91832 A44 1.86652 -0.00002 0.00000 0.00390 0.00389 1.87042 A45 1.54158 0.00005 0.00000 0.00700 0.00702 1.54860 A46 1.79090 -0.00029 0.00000 -0.00425 -0.00424 1.78665 A47 2.22312 -0.00005 0.00000 -0.00430 -0.00434 2.21878 A48 1.90098 0.00025 0.00000 0.00026 0.00026 1.90124 A49 2.03160 -0.00009 0.00000 -0.00004 -0.00004 2.03156 A50 1.84906 -0.00021 0.00000 -0.00182 -0.00183 1.84723 D1 0.57607 0.00001 0.00000 0.00840 0.00838 0.58445 D2 -2.81445 0.00001 0.00000 0.00723 0.00721 -2.80724 D3 -2.98545 0.00000 0.00000 -0.00335 -0.00335 -2.98881 D4 -0.09278 0.00000 0.00000 -0.00453 -0.00453 -0.09731 D5 -1.14991 -0.00003 0.00000 -0.00212 -0.00212 -1.15203 D6 1.74276 -0.00003 0.00000 -0.00330 -0.00329 1.73946 D7 -0.53541 -0.00001 0.00000 -0.02045 -0.02045 -0.55585 D8 1.57398 0.00000 0.00000 -0.02148 -0.02148 1.55250 D9 -2.71010 0.00000 0.00000 -0.02073 -0.02072 -2.73083 D10 3.01366 0.00000 0.00000 -0.00881 -0.00881 3.00485 D11 -1.16015 0.00001 0.00000 -0.00983 -0.00984 -1.16999 D12 0.83896 0.00001 0.00000 -0.00909 -0.00908 0.82987 D13 1.22306 -0.00001 0.00000 -0.01165 -0.01167 1.21140 D14 -2.95074 -0.00001 0.00000 -0.01268 -0.01269 -2.96344 D15 -0.95163 -0.00001 0.00000 -0.01194 -0.01194 -0.96357 D16 1.00022 0.00005 0.00000 -0.00461 -0.00462 0.99560 D17 -3.03582 0.00001 0.00000 -0.00582 -0.00580 -3.04163 D18 -0.99903 -0.00010 0.00000 -0.00455 -0.00455 -1.00357 D19 -1.12418 0.00001 0.00000 -0.00320 -0.00320 -1.12738 D20 1.12296 -0.00003 0.00000 -0.00441 -0.00438 1.11858 D21 -3.12343 -0.00014 0.00000 -0.00314 -0.00313 -3.12655 D22 3.11502 0.00002 0.00000 -0.00482 -0.00483 3.11018 D23 -0.92103 -0.00002 0.00000 -0.00603 -0.00602 -0.92705 D24 1.11577 -0.00013 0.00000 -0.00476 -0.00476 1.11101 D25 -0.00073 -0.00002 0.00000 -0.00174 -0.00174 -0.00247 D26 2.89167 -0.00002 0.00000 0.00019 0.00019 2.89186 D27 -2.89425 -0.00002 0.00000 -0.00068 -0.00068 -2.89493 D28 -0.00185 -0.00002 0.00000 0.00125 0.00125 -0.00060 D29 -0.58449 0.00002 0.00000 0.00653 0.00655 -0.57794 D30 2.98943 -0.00003 0.00000 -0.00415 -0.00415 2.98528 D31 1.15457 -0.00001 0.00000 -0.00228 -0.00229 1.15228 D32 2.80733 0.00002 0.00000 0.00451 0.00452 2.81185 D33 0.09806 -0.00003 0.00000 -0.00618 -0.00618 0.09188 D34 -1.73680 -0.00001 0.00000 -0.00431 -0.00432 -1.74112 D35 0.56435 -0.00004 0.00000 -0.01881 -0.01882 0.54554 D36 2.74017 -0.00005 0.00000 -0.01952 -0.01953 2.72063 D37 -1.54291 -0.00005 0.00000 -0.02010 -0.02010 -1.56301 D38 -2.99696 0.00001 0.00000 -0.00849 -0.00848 -3.00544 D39 -0.82115 0.00000 0.00000 -0.00920 -0.00920 -0.83035 D40 1.17896 0.00000 0.00000 -0.00977 -0.00976 1.16920 D41 -1.20495 0.00005 0.00000 -0.01070 -0.01070 -1.21565 D42 0.97086 0.00004 0.00000 -0.01141 -0.01141 0.95945 D43 2.97098 0.00004 0.00000 -0.01199 -0.01198 2.95900 D44 1.00671 -0.00003 0.00000 -0.00593 -0.00594 1.00078 D45 -0.99226 0.00002 0.00000 -0.00488 -0.00488 -0.99714 D46 3.04417 -0.00002 0.00000 -0.00521 -0.00522 3.03895 D47 3.12906 0.00001 0.00000 -0.00426 -0.00427 3.12479 D48 1.13009 0.00006 0.00000 -0.00321 -0.00321 1.12688 D49 -1.11666 0.00002 0.00000 -0.00354 -0.00356 -1.12022 D50 -1.10801 0.00000 0.00000 -0.00514 -0.00514 -1.11315 D51 -3.10698 0.00004 0.00000 -0.00409 -0.00409 -3.11107 D52 0.92945 0.00000 0.00000 -0.00442 -0.00443 0.92502 D53 -0.01820 0.00002 0.00000 0.02398 0.02398 0.00577 D54 -2.11698 0.00001 0.00000 0.02600 0.02600 -2.09098 D55 2.14823 0.00001 0.00000 0.02503 0.02502 2.17325 D56 -2.18721 0.00004 0.00000 0.02562 0.02562 -2.16159 D57 1.99720 0.00003 0.00000 0.02764 0.02765 2.02485 D58 -0.02078 0.00004 0.00000 0.02667 0.02667 0.00589 D59 2.07694 0.00003 0.00000 0.02658 0.02657 2.10351 D60 -0.02184 0.00002 0.00000 0.02860 0.02860 0.00676 D61 -2.03981 0.00003 0.00000 0.02763 0.02761 -2.01220 D62 -2.15682 -0.00009 0.00000 -0.00427 -0.00426 -2.16108 D63 -0.18180 -0.00008 0.00000 -0.00785 -0.00785 -0.18965 D64 2.47356 0.00000 0.00000 0.00206 0.00206 2.47561 D65 -0.00491 -0.00002 0.00000 0.00580 0.00580 0.00089 D66 -1.77125 -0.00005 0.00000 -0.00487 -0.00484 -1.77609 D67 1.91885 -0.00025 0.00000 0.00290 0.00291 1.92175 D68 -1.92304 0.00011 0.00000 0.00652 0.00652 -1.91653 D69 2.59381 0.00009 0.00000 -0.00415 -0.00413 2.58968 D70 0.00072 -0.00012 0.00000 0.00362 0.00362 0.00434 D71 1.77178 0.00003 0.00000 -0.00415 -0.00417 1.76761 D72 0.00545 0.00000 0.00000 -0.01482 -0.01482 -0.00937 D73 -2.58765 -0.00021 0.00000 -0.00706 -0.00707 -2.59472 D74 2.37108 -0.00022 0.00000 0.00452 0.00452 2.37560 D75 -1.78756 -0.00035 0.00000 0.00335 0.00335 -1.78422 D76 0.29220 0.00019 0.00000 0.00897 0.00897 0.30117 D77 -0.29191 -0.00026 0.00000 -0.00665 -0.00664 -0.29855 D78 -2.36876 0.00000 0.00000 -0.00397 -0.00397 -2.37273 D79 1.78906 0.00013 0.00000 -0.00226 -0.00225 1.78681 D80 2.15492 0.00015 0.00000 0.00434 0.00433 2.15925 D81 0.18092 0.00021 0.00000 0.00183 0.00183 0.18275 D82 -2.47974 0.00003 0.00000 0.01016 0.01018 -2.46956 Item Value Threshold Converged? Maximum Force 0.001063 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.040903 0.001800 NO RMS Displacement 0.007997 0.001200 NO Predicted change in Energy=-1.291253D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105574 1.365678 0.356637 2 6 0 -0.785171 0.705863 1.529176 3 6 0 -0.786211 -0.705556 1.529844 4 6 0 -1.110150 -1.367077 0.359913 5 6 0 -2.115160 -0.779329 -0.608591 6 6 0 -2.115885 0.778324 -0.607290 7 1 0 -0.968739 2.444706 0.304018 8 1 0 -0.318929 1.245667 2.349506 9 1 0 -0.320191 -1.245064 2.350544 10 1 0 -0.971829 -2.445887 0.307332 11 1 0 -1.940725 -1.171525 -1.619615 12 1 0 -3.112319 1.138756 -0.316921 13 1 0 -3.113401 -1.140816 -0.325507 14 1 0 -1.947765 1.172086 -1.618697 15 6 0 0.718142 -0.691633 -0.871441 16 8 0 1.781329 -1.142718 -0.094325 17 6 0 2.579438 0.001510 0.172583 18 6 0 0.715414 0.691722 -0.870896 19 1 0 0.387507 -1.348199 -1.664373 20 1 0 2.876950 0.002496 1.224886 21 1 0 3.469083 0.000582 -0.482092 22 1 0 0.388534 1.344174 -1.669100 23 8 0 1.781387 1.145554 -0.097159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383062 0.000000 3 C 2.401753 1.411419 0.000000 4 C 2.732761 2.402054 1.382492 0.000000 5 C 2.559684 2.923134 2.518819 1.514428 0.000000 6 C 1.514882 2.518042 2.921861 2.559244 1.557654 7 H 1.088942 2.135014 3.385279 3.814815 3.541403 8 H 2.145866 1.087066 2.167365 3.378009 4.009663 9 H 3.377642 2.167248 1.087102 2.145118 3.492177 10 H 3.814229 3.385449 2.134886 1.088912 2.218904 11 H 3.322717 3.843797 3.386609 2.155604 1.098369 12 H 2.128896 3.001847 3.496113 3.278107 2.181387 13 H 3.283169 3.502959 3.007922 2.129322 1.098770 14 H 2.156087 3.387933 3.845524 3.326236 2.203714 15 C 3.011087 3.158466 2.833627 2.305452 2.846819 16 O 3.850926 3.555268 3.069414 2.935527 3.947043 17 C 3.933719 3.695544 3.697254 3.939692 4.822778 18 C 2.297184 2.830601 3.157660 3.014337 3.200772 19 H 3.698500 3.974053 3.463182 2.518148 2.775181 20 H 4.297979 3.741450 3.743405 4.303588 5.375318 21 H 4.847107 4.758287 4.759626 4.852714 5.639861 22 H 2.517227 3.466120 3.976765 3.703219 3.449989 23 O 2.930688 3.070100 3.558976 3.857877 4.376050 6 7 8 9 10 6 C 0.000000 7 H 2.218841 0.000000 8 H 3.491433 2.458449 0.000000 9 H 4.008416 4.268874 2.490731 0.000000 10 H 3.541318 4.890595 4.268995 2.457910 0.000000 11 H 2.203950 4.209780 4.922089 4.288788 2.505172 12 H 1.098684 2.585731 3.863197 4.538055 4.221499 13 H 2.181178 4.225144 4.545335 3.869643 2.586509 14 H 1.098297 2.504973 4.290124 4.924072 4.213285 15 C 3.203476 3.750186 3.899122 3.430104 2.706088 16 O 4.375136 4.537749 4.010958 3.225562 3.072370 17 C 4.822623 4.309993 3.832421 3.834750 4.315020 18 C 2.844862 2.699953 3.427493 3.898883 3.752279 19 H 3.450579 4.483313 4.830986 4.078117 2.634451 20 H 5.374679 4.647764 3.608862 3.611816 4.652910 21 H 5.640250 5.126984 4.890523 4.892245 5.131286 22 H 2.778442 2.635631 4.081593 4.833630 4.485692 23 O 3.947635 3.067887 3.226069 4.015338 4.543375 11 12 13 14 15 11 H 0.000000 12 H 2.899490 0.000000 13 H 1.746662 2.279588 0.000000 14 H 2.343621 1.746974 2.894920 0.000000 15 C 2.803503 4.281384 3.896220 3.337499 0.000000 16 O 4.022565 5.403931 4.900187 4.646308 1.392033 17 C 5.001985 5.824863 5.827642 5.007445 2.243849 18 C 3.329766 3.893361 4.279657 2.807575 1.383358 19 H 2.335354 4.499928 3.753921 3.436192 1.081268 20 H 5.716598 6.288051 6.292470 5.721170 3.088180 21 H 5.651001 6.681135 6.682545 5.657432 2.863291 22 H 3.428795 3.758531 4.499329 2.343171 2.211201 23 O 4.641212 4.898643 5.407271 4.027699 2.259483 16 17 18 19 20 16 O 0.000000 17 C 1.420378 0.000000 18 C 2.259294 2.244956 0.000000 19 H 2.109506 3.162386 2.213235 0.000000 20 H 2.062090 1.093552 3.088620 4.045927 0.000000 21 H 2.075093 1.104567 2.865578 3.565546 1.806765 22 H 3.256444 3.161424 1.081514 2.692378 4.045673 23 O 2.288274 1.420733 1.393174 3.258508 2.062678 21 22 23 21 H 0.000000 22 H 3.564268 0.000000 23 O 2.075440 2.109618 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099561 -1.365993 0.287826 2 6 0 0.813920 -0.703664 1.467907 3 6 0 0.816340 0.707752 1.465870 4 6 0 1.106865 1.366757 0.285789 5 6 0 2.082809 0.776179 -0.710325 6 6 0 2.082069 -0.781469 -0.706094 7 1 0 0.960217 -2.444977 0.241241 8 1 0 0.371134 -1.241461 2.302430 9 1 0 0.374829 1.249265 2.298710 10 1 0 0.968118 2.445608 0.235195 11 1 0 1.879517 1.166665 -1.716610 12 1 0 3.086154 -1.142373 -0.444048 13 1 0 3.089185 1.137176 -0.456982 14 1 0 1.884321 -1.176946 -1.711454 15 6 0 -0.757005 0.690880 -0.890768 16 8 0 -1.796782 1.144498 -0.084016 17 6 0 -2.587920 0.001584 0.208084 18 6 0 -0.755596 -0.692474 -0.887680 19 1 0 -0.448862 1.345627 -1.694194 20 1 0 -2.854802 0.002865 1.268569 21 1 0 -3.496169 0.002196 -0.420528 22 1 0 -0.452623 -1.346748 -1.693786 23 8 0 -1.799129 -1.143775 -0.082509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532500 0.9986582 0.9271161 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0995747906 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_TS_b3lyp_631Gd_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001560 0.000187 0.000935 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584253 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133271 -0.000054185 0.000134143 2 6 0.000059313 0.000056665 -0.000099070 3 6 -0.000067596 0.000006860 0.000101311 4 6 0.000134044 -0.000068388 -0.000106617 5 6 -0.000091762 0.000015906 -0.000007665 6 6 0.000124908 0.000030893 -0.000004079 7 1 0.000045550 -0.000008697 -0.000028292 8 1 0.000038622 -0.000004526 -0.000018669 9 1 -0.000008435 -0.000001429 -0.000001220 10 1 -0.000066298 -0.000011110 0.000043041 11 1 0.000000124 0.000008771 0.000014532 12 1 -0.000004477 0.000001474 -0.000006067 13 1 0.000020065 -0.000012832 0.000003419 14 1 0.000005839 0.000001872 -0.000005731 15 6 -0.000356998 0.000040932 0.000088460 16 8 0.000200357 -0.000164189 0.000047563 17 6 0.000061710 0.000204737 0.000147778 18 6 0.000123184 0.000054991 -0.000358697 19 1 0.000059211 0.000040766 -0.000076607 20 1 0.000020586 0.000008743 0.000026216 21 1 -0.000066139 0.000015623 -0.000032939 22 1 -0.000073335 0.000024897 0.000051465 23 8 -0.000025203 -0.000187777 0.000087726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358697 RMS 0.000095749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277052 RMS 0.000038884 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00011 0.00236 0.00353 0.00479 Eigenvalues --- 0.01344 0.01442 0.01500 0.01601 0.02301 Eigenvalues --- 0.02386 0.02529 0.02836 0.03216 0.03523 Eigenvalues --- 0.03613 0.04079 0.04363 0.04651 0.05189 Eigenvalues --- 0.05190 0.05473 0.07202 0.07205 0.07504 Eigenvalues --- 0.07547 0.07942 0.08525 0.09193 0.09457 Eigenvalues --- 0.09554 0.10095 0.10658 0.10972 0.11803 Eigenvalues --- 0.11868 0.12639 0.14567 0.18601 0.18979 Eigenvalues --- 0.23140 0.25514 0.25761 0.25892 0.28658 Eigenvalues --- 0.29188 0.29886 0.30412 0.31507 0.31907 Eigenvalues --- 0.31969 0.32739 0.33960 0.35265 0.35273 Eigenvalues --- 0.35972 0.36064 0.37272 0.38793 0.39086 Eigenvalues --- 0.41526 0.41594 0.43833 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D69 D64 1 -0.56597 -0.55733 0.17593 -0.17350 -0.15737 D82 R18 D29 D1 D71 1 0.15494 0.12386 -0.11896 0.11634 0.11362 RFO step: Lambda0=4.644718637D-11 Lambda=-6.29728829D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00798462 RMS(Int)= 0.00003865 Iteration 2 RMS(Cart)= 0.00004827 RMS(Int)= 0.00001157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61361 -0.00007 0.00000 -0.00109 -0.00110 2.61251 R2 2.86271 -0.00006 0.00000 -0.00060 -0.00059 2.86212 R3 2.05780 0.00000 0.00000 -0.00014 -0.00014 2.05766 R4 4.34105 -0.00005 0.00000 0.01067 0.01067 4.35172 R5 2.66720 0.00002 0.00000 0.00012 0.00011 2.66731 R6 2.05426 0.00000 0.00000 0.00009 0.00009 2.05435 R7 2.61253 0.00006 0.00000 0.00105 0.00104 2.61357 R8 2.05433 0.00000 0.00000 -0.00012 -0.00012 2.05421 R9 2.86185 0.00003 0.00000 0.00044 0.00044 2.86230 R10 2.05774 0.00000 0.00000 0.00012 0.00012 2.05787 R11 4.35667 0.00001 0.00000 -0.01101 -0.01101 4.34566 R12 2.94354 0.00003 0.00000 -0.00001 0.00000 2.94354 R13 2.07562 -0.00002 0.00000 0.00014 0.00014 2.07575 R14 2.07637 -0.00001 0.00000 -0.00022 -0.00022 2.07615 R15 2.07621 0.00000 0.00000 0.00021 0.00021 2.07642 R16 2.07548 0.00001 0.00000 -0.00021 -0.00021 2.07527 R17 2.63056 0.00028 0.00000 0.00224 0.00224 2.63280 R18 2.61417 -0.00002 0.00000 0.00008 0.00007 2.61424 R19 2.04330 0.00001 0.00000 0.00038 0.00038 2.04368 R20 2.68413 0.00013 0.00000 0.00100 0.00100 2.68513 R21 2.06651 0.00003 0.00000 0.00015 0.00015 2.06666 R22 2.08733 -0.00003 0.00000 -0.00021 -0.00021 2.08712 R23 2.68480 -0.00010 0.00000 -0.00094 -0.00094 2.68386 R24 2.04377 0.00000 0.00000 -0.00036 -0.00036 2.04341 R25 2.63272 0.00001 0.00000 -0.00033 -0.00033 2.63239 A1 2.10480 0.00002 0.00000 -0.00092 -0.00094 2.10386 A2 2.07668 -0.00001 0.00000 0.00102 0.00101 2.07769 A3 1.70058 0.00000 0.00000 -0.00154 -0.00153 1.69905 A4 2.02334 0.00000 0.00000 0.00134 0.00135 2.02469 A5 1.64577 -0.00001 0.00000 0.00084 0.00082 1.64659 A6 1.73684 -0.00003 0.00000 -0.00275 -0.00275 1.73409 A7 2.06837 0.00002 0.00000 0.00043 0.00042 2.06880 A8 2.09696 -0.00001 0.00000 0.00024 0.00025 2.09721 A9 2.09039 -0.00001 0.00000 -0.00014 -0.00013 2.09026 A10 2.06948 -0.00002 0.00000 -0.00041 -0.00043 2.06905 A11 2.09015 0.00001 0.00000 0.00004 0.00004 2.09019 A12 2.09653 0.00000 0.00000 -0.00048 -0.00048 2.09605 A13 2.10712 -0.00002 0.00000 0.00113 0.00112 2.10824 A14 2.07734 0.00000 0.00000 -0.00104 -0.00105 2.07630 A15 1.69711 -0.00001 0.00000 0.00097 0.00098 1.69809 A16 2.02408 0.00001 0.00000 -0.00138 -0.00137 2.02271 A17 1.64186 -0.00001 0.00000 -0.00086 -0.00088 1.64097 A18 1.73527 0.00004 0.00000 0.00312 0.00313 1.73839 A19 1.96912 -0.00002 0.00000 -0.00040 -0.00044 1.96868 A20 1.92271 0.00000 0.00000 -0.00111 -0.00110 1.92161 A21 1.88648 0.00000 0.00000 0.00117 0.00118 1.88765 A22 1.93683 0.00001 0.00000 0.00002 0.00003 1.93686 A23 1.90536 0.00002 0.00000 0.00061 0.00062 1.90598 A24 1.83792 0.00000 0.00000 -0.00020 -0.00021 1.83771 A25 1.96920 0.00002 0.00000 0.00043 0.00038 1.96958 A26 1.88546 -0.00001 0.00000 -0.00122 -0.00121 1.88425 A27 1.92290 0.00000 0.00000 0.00104 0.00105 1.92395 A28 1.90572 -0.00001 0.00000 -0.00044 -0.00042 1.90530 A29 1.93658 0.00000 0.00000 -0.00008 -0.00007 1.93651 A30 1.83858 0.00000 0.00000 0.00020 0.00019 1.83877 A31 1.78501 0.00001 0.00000 0.00326 0.00327 1.78828 A32 1.86628 0.00000 0.00000 0.00303 0.00300 1.86928 A33 1.54207 0.00005 0.00000 0.00372 0.00374 1.54581 A34 1.90216 -0.00002 0.00000 -0.00126 -0.00126 1.90090 A35 2.03328 0.00003 0.00000 -0.00097 -0.00100 2.03228 A36 2.22295 -0.00005 0.00000 -0.00305 -0.00308 2.21987 A37 1.84732 -0.00004 0.00000 0.00035 0.00035 1.84767 A38 1.91179 0.00003 0.00000 0.00038 0.00038 1.91217 A39 1.91826 0.00000 0.00000 -0.00060 -0.00060 1.91766 A40 1.87275 -0.00003 0.00000 -0.00007 -0.00007 1.87268 A41 1.92967 0.00003 0.00000 0.00061 0.00061 1.93028 A42 1.91218 0.00004 0.00000 0.00061 0.00061 1.91279 A43 1.91832 -0.00006 0.00000 -0.00095 -0.00094 1.91737 A44 1.87042 0.00001 0.00000 -0.00300 -0.00302 1.86740 A45 1.54860 -0.00002 0.00000 -0.00245 -0.00243 1.54617 A46 1.78665 -0.00007 0.00000 -0.00472 -0.00471 1.78195 A47 2.21878 0.00003 0.00000 0.00342 0.00339 2.22217 A48 1.90124 -0.00002 0.00000 0.00096 0.00096 1.90220 A49 2.03156 0.00002 0.00000 0.00102 0.00099 2.03255 A50 1.84723 0.00012 0.00000 0.00050 0.00050 1.84772 D1 0.58445 -0.00004 0.00000 -0.00294 -0.00295 0.58151 D2 -2.80724 -0.00003 0.00000 -0.00054 -0.00055 -2.80778 D3 -2.98881 0.00001 0.00000 0.00112 0.00112 -2.98768 D4 -0.09731 0.00001 0.00000 0.00353 0.00353 -0.09378 D5 -1.15203 -0.00003 0.00000 -0.00277 -0.00276 -1.15479 D6 1.73946 -0.00002 0.00000 -0.00037 -0.00036 1.73911 D7 -0.55585 0.00002 0.00000 -0.01090 -0.01090 -0.56675 D8 1.55250 0.00002 0.00000 -0.01201 -0.01201 1.54049 D9 -2.73083 0.00001 0.00000 -0.01190 -0.01190 -2.74272 D10 3.00485 -0.00002 0.00000 -0.01479 -0.01479 2.99005 D11 -1.16999 -0.00002 0.00000 -0.01590 -0.01590 -1.18589 D12 0.82987 -0.00003 0.00000 -0.01579 -0.01579 0.81408 D13 1.21140 0.00002 0.00000 -0.01237 -0.01237 1.19902 D14 -2.96344 0.00001 0.00000 -0.01348 -0.01348 -2.97692 D15 -0.96357 0.00001 0.00000 -0.01337 -0.01337 -0.97694 D16 0.99560 -0.00001 0.00000 -0.00825 -0.00823 0.98737 D17 -3.04163 0.00002 0.00000 -0.00617 -0.00617 -3.04780 D18 -1.00357 0.00004 0.00000 -0.00610 -0.00610 -1.00968 D19 -1.12738 -0.00003 0.00000 -0.00721 -0.00718 -1.13456 D20 1.11858 0.00000 0.00000 -0.00513 -0.00512 1.11346 D21 -3.12655 0.00001 0.00000 -0.00506 -0.00505 -3.13161 D22 3.11018 -0.00003 0.00000 -0.00831 -0.00829 3.10190 D23 -0.92705 0.00001 0.00000 -0.00623 -0.00623 -0.93327 D24 1.11101 0.00002 0.00000 -0.00616 -0.00616 1.10485 D25 -0.00247 0.00004 0.00000 0.00934 0.00934 0.00688 D26 2.89186 0.00002 0.00000 0.00542 0.00542 2.89728 D27 -2.89493 0.00003 0.00000 0.00690 0.00690 -2.88803 D28 -0.00060 0.00001 0.00000 0.00297 0.00297 0.00237 D29 -0.57794 -0.00001 0.00000 -0.00229 -0.00228 -0.58022 D30 2.98528 0.00001 0.00000 0.00151 0.00151 2.98679 D31 1.15228 -0.00004 0.00000 -0.00246 -0.00247 1.14981 D32 2.81185 0.00001 0.00000 0.00158 0.00159 2.81344 D33 0.09188 0.00003 0.00000 0.00538 0.00538 0.09726 D34 -1.74112 -0.00002 0.00000 0.00141 0.00140 -1.73972 D35 0.54554 0.00000 0.00000 -0.01149 -0.01148 0.53405 D36 2.72063 0.00000 0.00000 -0.01261 -0.01261 2.70802 D37 -1.56301 -0.00001 0.00000 -0.01279 -0.01279 -1.57580 D38 -3.00544 -0.00002 0.00000 -0.01512 -0.01512 -3.02056 D39 -0.83035 -0.00003 0.00000 -0.01624 -0.01625 -0.84659 D40 1.16920 -0.00003 0.00000 -0.01643 -0.01643 1.15277 D41 -1.21565 0.00003 0.00000 -0.01230 -0.01230 -1.22794 D42 0.95945 0.00002 0.00000 -0.01343 -0.01343 0.94602 D43 2.95900 0.00002 0.00000 -0.01361 -0.01361 2.94539 D44 1.00078 -0.00002 0.00000 -0.00730 -0.00730 0.99348 D45 -0.99714 -0.00001 0.00000 -0.00845 -0.00846 -1.00560 D46 3.03895 0.00002 0.00000 -0.00719 -0.00719 3.03176 D47 3.12479 -0.00005 0.00000 -0.00615 -0.00617 3.11862 D48 1.12688 -0.00003 0.00000 -0.00730 -0.00733 1.11955 D49 -1.12022 0.00000 0.00000 -0.00605 -0.00606 -1.12628 D50 -1.11315 -0.00003 0.00000 -0.00725 -0.00726 -1.12041 D51 -3.11107 -0.00001 0.00000 -0.00840 -0.00842 -3.11949 D52 0.92502 0.00002 0.00000 -0.00715 -0.00715 0.91787 D53 0.00577 -0.00001 0.00000 0.01652 0.01652 0.02229 D54 -2.09098 -0.00001 0.00000 0.01808 0.01808 -2.07290 D55 2.17325 0.00000 0.00000 0.01815 0.01814 2.19139 D56 -2.16159 -0.00001 0.00000 0.01827 0.01828 -2.14331 D57 2.02485 0.00000 0.00000 0.01983 0.01984 2.04469 D58 0.00589 0.00000 0.00000 0.01990 0.01990 0.02579 D59 2.10351 -0.00002 0.00000 0.01815 0.01815 2.12166 D60 0.00676 -0.00001 0.00000 0.01971 0.01971 0.02647 D61 -2.01220 -0.00001 0.00000 0.01978 0.01977 -1.99243 D62 -2.16108 0.00007 0.00000 -0.00256 -0.00254 -2.16363 D63 -0.18965 0.00008 0.00000 0.00188 0.00188 -0.18777 D64 2.47561 0.00000 0.00000 -0.00826 -0.00826 2.46735 D65 0.00089 0.00003 0.00000 0.00973 0.00973 0.01062 D66 -1.77609 0.00002 0.00000 0.01390 0.01392 -1.76217 D67 1.92175 -0.00006 0.00000 0.00331 0.00331 1.92507 D68 -1.91653 0.00002 0.00000 0.00512 0.00511 -1.91142 D69 2.58968 0.00002 0.00000 0.00928 0.00930 2.59898 D70 0.00434 -0.00006 0.00000 -0.00131 -0.00131 0.00303 D71 1.76761 0.00007 0.00000 0.01585 0.01583 1.78343 D72 -0.00937 0.00007 0.00000 0.02002 0.02002 0.01064 D73 -2.59472 -0.00001 0.00000 0.00943 0.00941 -2.58531 D74 2.37560 -0.00002 0.00000 -0.00075 -0.00075 2.37485 D75 -1.78422 0.00003 0.00000 -0.00013 -0.00013 -1.78435 D76 0.30117 -0.00006 0.00000 -0.00165 -0.00165 0.29952 D77 -0.29855 0.00000 0.00000 0.00089 0.00088 -0.29767 D78 -2.37273 -0.00004 0.00000 0.00014 0.00014 -2.37259 D79 1.78681 -0.00006 0.00000 -0.00041 -0.00041 1.78640 D80 2.15925 0.00002 0.00000 -0.00488 -0.00490 2.15436 D81 0.18275 0.00005 0.00000 0.00032 0.00033 0.18308 D82 -2.46956 -0.00003 0.00000 -0.00986 -0.00985 -2.47941 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.035537 0.001800 NO RMS Displacement 0.007984 0.001200 NO Predicted change in Energy=-3.179204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104311 1.366709 0.357866 2 6 0 -0.780962 0.705815 1.528301 3 6 0 -0.788624 -0.705642 1.529797 4 6 0 -1.111179 -1.366093 0.358229 5 6 0 -2.111621 -0.776374 -0.614165 6 6 0 -2.119723 0.781206 -0.601321 7 1 0 -0.961957 2.444834 0.302937 8 1 0 -0.309761 1.243793 2.347063 9 1 0 -0.325236 -1.246854 2.350784 10 1 0 -0.978790 -2.445822 0.307941 11 1 0 -1.925575 -1.160255 -1.626389 12 1 0 -3.115089 1.134283 -0.298116 13 1 0 -3.110465 -1.145211 -0.343415 14 1 0 -1.963861 1.183090 -1.611373 15 6 0 0.717018 -0.698000 -0.866362 16 8 0 1.781191 -1.142259 -0.084551 17 6 0 2.578577 0.005011 0.174158 18 6 0 0.715701 0.685352 -0.877581 19 1 0 0.393320 -1.358452 -1.659200 20 1 0 2.875083 0.015012 1.226779 21 1 0 3.468371 -0.000871 -0.480099 22 1 0 0.382905 1.334170 -1.676046 23 8 0 1.780723 1.145874 -0.106803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382481 0.000000 3 C 2.401608 1.411479 0.000000 4 C 2.732811 2.402273 1.383043 0.000000 5 C 2.559750 2.925355 2.520297 1.514663 0.000000 6 C 1.514567 2.516597 2.919625 2.559061 1.557654 7 H 1.088869 2.135056 3.385370 3.814248 3.541043 8 H 2.145536 1.087116 2.167379 3.377756 4.012062 9 H 3.377780 2.167275 1.087042 2.145274 3.493343 10 H 3.814923 3.385444 2.134789 1.088977 2.218252 11 H 3.316216 3.839847 3.385386 2.155068 1.098442 12 H 2.127807 2.994584 3.484111 3.270830 2.181157 13 H 3.290318 3.515140 3.015475 2.130315 1.098653 14 H 2.156489 3.388893 3.849083 3.332377 2.203578 15 C 3.013137 3.154212 2.829946 2.299625 2.840941 16 O 3.849256 3.547012 3.066057 2.934614 3.945674 17 C 3.930856 3.689353 3.698760 3.940571 4.819747 18 C 2.302829 2.833494 3.161223 3.012166 3.193709 19 H 3.706474 3.974959 3.463070 2.516663 2.775903 20 H 4.291581 3.732933 3.746187 4.307216 5.374252 21 H 4.845810 4.752884 4.760083 4.851690 5.635218 22 H 2.519855 3.466592 3.976273 3.696212 3.435788 23 O 2.930547 3.070741 3.564845 3.858669 4.370674 6 7 8 9 10 6 C 0.000000 7 H 2.219406 0.000000 8 H 3.490404 2.458924 0.000000 9 H 4.006013 4.269386 2.490699 0.000000 10 H 3.541497 4.890688 4.268358 2.457207 0.000000 11 H 2.204026 4.200896 4.917176 4.287947 2.508129 12 H 1.098795 2.591290 3.857309 4.524353 4.212865 13 H 2.181553 4.233472 4.559601 3.876409 2.580677 14 H 1.098184 2.502078 4.290565 4.928328 4.221746 15 C 3.210202 3.750150 3.892420 3.426013 2.703633 16 O 4.379943 4.532355 3.997257 3.221620 3.077470 17 C 4.824714 4.301709 3.820810 3.838880 4.321959 18 C 2.850463 2.702580 3.429542 3.903757 3.752467 19 H 3.465924 4.489069 4.828679 4.075383 2.633382 20 H 5.373741 4.634695 3.592794 3.619080 4.663936 21 H 5.643858 5.120784 4.880196 4.894674 5.135760 22 H 2.779199 2.637916 4.083302 4.835133 4.480932 23 O 3.948546 3.062267 3.225084 4.024916 4.548319 11 12 13 14 15 11 H 0.000000 12 H 2.905884 0.000000 13 H 1.746486 2.279949 0.000000 14 H 2.343707 1.747098 2.888495 0.000000 15 C 2.788300 4.285465 3.888844 3.358669 0.000000 16 O 4.014685 5.403870 4.898502 4.665174 1.393218 17 C 4.988706 5.823756 5.827185 5.020930 2.245507 18 C 3.308068 3.900292 4.275026 2.822455 1.383397 19 H 2.327580 4.513891 3.748769 3.466702 1.081467 20 H 5.706850 6.281738 6.295905 5.730174 3.089801 21 H 5.634962 6.683086 6.679018 5.673684 2.864459 22 H 3.399073 3.764918 4.486298 2.352513 2.212902 23 O 4.622123 4.899563 5.406365 4.035720 2.260148 16 17 18 19 20 16 O 0.000000 17 C 1.420908 0.000000 18 C 2.259275 2.244844 0.000000 19 H 2.110082 3.161578 2.211784 0.000000 20 H 2.062878 1.093631 3.088789 4.046533 0.000000 21 H 2.075042 1.104455 2.864626 3.562197 1.807118 22 H 3.258950 3.164000 1.081325 2.692694 4.046915 23 O 2.288241 1.420238 1.393001 3.256758 2.062744 21 22 23 21 H 0.000000 22 H 3.568294 0.000000 23 O 2.074254 2.109947 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098764 -1.365651 0.293818 2 6 0 0.809379 -0.698704 1.469698 3 6 0 0.817819 0.712737 1.463901 4 6 0 1.107067 1.367114 0.280290 5 6 0 2.078970 0.771879 -0.717360 6 6 0 2.086623 -0.785622 -0.696947 7 1 0 0.954333 -2.443942 0.248388 8 1 0 0.361515 -1.232273 2.304290 9 1 0 0.378393 1.258351 2.295086 10 1 0 0.973858 2.446666 0.228399 11 1 0 1.864240 1.150825 -1.725757 12 1 0 3.090072 -1.137843 -0.420575 13 1 0 3.085345 1.141400 -0.477147 14 1 0 1.901716 -1.192442 -1.700100 15 6 0 -0.755767 0.694130 -0.888135 16 8 0 -1.796903 1.142996 -0.078438 17 6 0 -2.587160 -0.002435 0.208723 18 6 0 -0.755495 -0.689261 -0.892456 19 1 0 -0.454540 1.350399 -1.693209 20 1 0 -2.853434 -0.006982 1.269433 21 1 0 -3.495306 0.000771 -0.419832 22 1 0 -0.446018 -1.342280 -1.696853 23 8 0 -1.798269 -1.145218 -0.089226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531828 0.9989602 0.9273939 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1178935125 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_TS_b3lyp_631Gd_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000989 0.000190 -0.000093 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490580565 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029510 0.000021896 -0.000150080 2 6 0.000040924 -0.000055842 0.000139788 3 6 -0.000000114 -0.000031753 -0.000172622 4 6 -0.000043740 0.000012965 0.000174511 5 6 0.000055522 0.000034784 -0.000013036 6 6 -0.000075893 0.000008772 0.000015025 7 1 -0.000052835 0.000014914 0.000036378 8 1 -0.000004466 -0.000014741 -0.000006813 9 1 -0.000019748 -0.000014369 0.000021616 10 1 0.000063276 0.000012807 -0.000033385 11 1 -0.000048652 -0.000005026 -0.000003862 12 1 -0.000002831 0.000005939 -0.000058710 13 1 -0.000007158 0.000017993 0.000055230 14 1 0.000050927 -0.000005709 -0.000010676 15 6 0.000390712 0.000014342 -0.000036123 16 8 -0.000116918 0.000195934 -0.000044075 17 6 -0.000091375 -0.000261767 -0.000191336 18 6 0.000000384 -0.000036266 0.000256055 19 1 -0.000096427 -0.000033118 0.000070727 20 1 -0.000023180 0.000000331 -0.000026268 21 1 0.000071506 -0.000019616 0.000042049 22 1 0.000106556 -0.000037343 -0.000056115 23 8 -0.000225978 0.000174874 -0.000008280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390712 RMS 0.000097441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263490 RMS 0.000041767 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03897 0.00011 0.00314 0.00354 0.00483 Eigenvalues --- 0.01345 0.01443 0.01500 0.01601 0.02301 Eigenvalues --- 0.02388 0.02532 0.02837 0.03216 0.03523 Eigenvalues --- 0.03614 0.04079 0.04363 0.04654 0.05189 Eigenvalues --- 0.05190 0.05473 0.07199 0.07205 0.07504 Eigenvalues --- 0.07546 0.07945 0.08525 0.09193 0.09458 Eigenvalues --- 0.09569 0.10113 0.10658 0.10976 0.11803 Eigenvalues --- 0.11867 0.12640 0.14568 0.18601 0.18979 Eigenvalues --- 0.23170 0.25515 0.25778 0.25891 0.28658 Eigenvalues --- 0.29191 0.29886 0.30412 0.31508 0.31908 Eigenvalues --- 0.31972 0.32743 0.33963 0.35265 0.35273 Eigenvalues --- 0.35974 0.36064 0.37302 0.38793 0.39092 Eigenvalues --- 0.41546 0.41601 0.43833 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D69 D64 1 -0.56656 -0.55642 0.17560 -0.17410 -0.15718 D82 R18 D29 D1 D35 1 0.15456 0.12388 -0.11932 0.11603 0.11398 RFO step: Lambda0=1.611853176D-08 Lambda=-1.93293496D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02704685 RMS(Int)= 0.00042527 Iteration 2 RMS(Cart)= 0.00053012 RMS(Int)= 0.00012127 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00012127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61251 0.00012 0.00000 -0.00123 -0.00118 2.61133 R2 2.86212 0.00001 0.00000 -0.00059 -0.00062 2.86150 R3 2.05766 0.00001 0.00000 0.00007 0.00007 2.05774 R4 4.35172 0.00000 0.00000 0.03262 0.03261 4.38433 R5 2.66731 -0.00001 0.00000 0.00017 0.00026 2.66757 R6 2.05435 -0.00001 0.00000 0.00013 0.00013 2.05449 R7 2.61357 -0.00013 0.00000 0.00111 0.00116 2.61473 R8 2.05421 0.00002 0.00000 -0.00010 -0.00010 2.05412 R9 2.86230 0.00001 0.00000 0.00054 0.00052 2.86282 R10 2.05787 0.00000 0.00000 -0.00010 -0.00010 2.05777 R11 4.34566 0.00002 0.00000 -0.02790 -0.02791 4.31775 R12 2.94354 -0.00003 0.00000 -0.00005 -0.00011 2.94343 R13 2.07575 0.00000 0.00000 -0.00058 -0.00058 2.07517 R14 2.07615 0.00001 0.00000 -0.00004 -0.00004 2.07611 R15 2.07642 -0.00001 0.00000 0.00003 0.00003 2.07645 R16 2.07527 0.00001 0.00000 0.00057 0.00057 2.07584 R17 2.63280 -0.00026 0.00000 0.00377 0.00374 2.63654 R18 2.61424 -0.00002 0.00000 0.00011 0.00000 2.61424 R19 2.04368 0.00000 0.00000 0.00041 0.00041 2.04408 R20 2.68513 -0.00019 0.00000 -0.00137 -0.00131 2.68382 R21 2.06666 -0.00003 0.00000 0.00011 0.00011 2.06678 R22 2.08712 0.00003 0.00000 -0.00033 -0.00033 2.08679 R23 2.68386 0.00012 0.00000 0.00159 0.00166 2.68552 R24 2.04341 -0.00001 0.00000 -0.00051 -0.00051 2.04290 R25 2.63239 -0.00017 0.00000 -0.00310 -0.00312 2.62927 A1 2.10386 0.00000 0.00000 0.00799 0.00769 2.11155 A2 2.07769 0.00001 0.00000 0.00031 0.00034 2.07803 A3 1.69905 -0.00003 0.00000 -0.00839 -0.00832 1.69074 A4 2.02469 -0.00002 0.00000 -0.00146 -0.00134 2.02335 A5 1.64659 0.00002 0.00000 -0.01355 -0.01361 1.63298 A6 1.73409 0.00002 0.00000 0.00573 0.00578 1.73987 A7 2.06880 -0.00004 0.00000 0.00251 0.00237 2.07117 A8 2.09721 0.00003 0.00000 -0.00207 -0.00200 2.09521 A9 2.09026 0.00001 0.00000 -0.00040 -0.00033 2.08993 A10 2.06905 0.00003 0.00000 -0.00224 -0.00238 2.06667 A11 2.09019 -0.00001 0.00000 0.00030 0.00038 2.09057 A12 2.09605 -0.00002 0.00000 0.00204 0.00210 2.09815 A13 2.10824 0.00000 0.00000 -0.00794 -0.00823 2.10001 A14 2.07630 0.00000 0.00000 0.00018 0.00021 2.07651 A15 1.69809 0.00000 0.00000 0.00970 0.00977 1.70786 A16 2.02271 0.00001 0.00000 0.00106 0.00118 2.02388 A17 1.64097 0.00000 0.00000 0.01249 0.01243 1.65340 A18 1.73839 -0.00002 0.00000 -0.00637 -0.00632 1.73207 A19 1.96868 0.00003 0.00000 0.00079 0.00011 1.96878 A20 1.92161 0.00000 0.00000 0.00252 0.00275 1.92435 A21 1.88765 -0.00002 0.00000 -0.00423 -0.00403 1.88362 A22 1.93686 -0.00002 0.00000 -0.00085 -0.00067 1.93619 A23 1.90598 -0.00001 0.00000 -0.00042 -0.00020 1.90578 A24 1.83771 0.00001 0.00000 0.00214 0.00204 1.83975 A25 1.96958 -0.00003 0.00000 0.00028 -0.00041 1.96917 A26 1.88425 0.00002 0.00000 0.00364 0.00384 1.88809 A27 1.92395 0.00000 0.00000 -0.00261 -0.00239 1.92156 A28 1.90530 0.00000 0.00000 0.00002 0.00024 1.90554 A29 1.93651 0.00001 0.00000 0.00074 0.00091 1.93742 A30 1.83877 -0.00001 0.00000 -0.00209 -0.00219 1.83657 A31 1.78828 -0.00003 0.00000 -0.00620 -0.00604 1.78224 A32 1.86928 -0.00001 0.00000 0.00749 0.00724 1.87652 A33 1.54581 -0.00002 0.00000 0.01192 0.01203 1.55784 A34 1.90090 0.00003 0.00000 -0.00058 -0.00060 1.90030 A35 2.03228 -0.00002 0.00000 -0.00318 -0.00318 2.02910 A36 2.21987 0.00002 0.00000 -0.00429 -0.00438 2.21549 A37 1.84767 0.00000 0.00000 0.00104 0.00092 1.84859 A38 1.91217 -0.00004 0.00000 0.00207 0.00205 1.91422 A39 1.91766 0.00002 0.00000 -0.00075 -0.00073 1.91693 A40 1.87268 0.00004 0.00000 0.00060 0.00059 1.87327 A41 1.93028 -0.00003 0.00000 0.00031 0.00031 1.93058 A42 1.91279 -0.00005 0.00000 -0.00122 -0.00124 1.91156 A43 1.91737 0.00006 0.00000 -0.00099 -0.00097 1.91640 A44 1.86740 0.00001 0.00000 -0.00742 -0.00768 1.85971 A45 1.54617 0.00003 0.00000 -0.01444 -0.01430 1.53187 A46 1.78195 -0.00002 0.00000 0.01030 0.01046 1.79241 A47 2.22217 -0.00003 0.00000 0.00474 0.00462 2.22679 A48 1.90220 0.00004 0.00000 0.00094 0.00094 1.90314 A49 2.03255 -0.00002 0.00000 0.00159 0.00161 2.03416 A50 1.84772 -0.00013 0.00000 0.00022 0.00013 1.84785 D1 0.58151 0.00001 0.00000 -0.01120 -0.01132 0.57019 D2 -2.80778 0.00001 0.00000 -0.01104 -0.01115 -2.81893 D3 -2.98768 -0.00001 0.00000 0.00648 0.00645 -2.98123 D4 -0.09378 -0.00001 0.00000 0.00664 0.00662 -0.08716 D5 -1.15479 0.00000 0.00000 0.00821 0.00828 -1.14651 D6 1.73911 0.00000 0.00000 0.00836 0.00845 1.74756 D7 -0.56675 0.00001 0.00000 0.05352 0.05352 -0.51323 D8 1.54049 0.00001 0.00000 0.05619 0.05619 1.59668 D9 -2.74272 0.00002 0.00000 0.05435 0.05445 -2.68827 D10 2.99005 0.00003 0.00000 0.03603 0.03597 3.02602 D11 -1.18589 0.00003 0.00000 0.03870 0.03865 -1.14725 D12 0.81408 0.00003 0.00000 0.03686 0.03690 0.85099 D13 1.19902 0.00000 0.00000 0.03683 0.03670 1.23573 D14 -2.97692 0.00000 0.00000 0.03951 0.03938 -2.93754 D15 -0.97694 0.00000 0.00000 0.03767 0.03764 -0.93931 D16 0.98737 0.00001 0.00000 0.02741 0.02733 1.01470 D17 -3.04780 -0.00001 0.00000 0.02551 0.02554 -3.02226 D18 -1.00968 -0.00003 0.00000 0.02468 0.02469 -0.98499 D19 -1.13456 0.00001 0.00000 0.02334 0.02338 -1.11118 D20 1.11346 -0.00001 0.00000 0.02144 0.02158 1.13504 D21 -3.13161 -0.00003 0.00000 0.02061 0.02073 -3.11088 D22 3.10190 0.00001 0.00000 0.02690 0.02686 3.12875 D23 -0.93327 -0.00001 0.00000 0.02500 0.02506 -0.90821 D24 1.10485 -0.00002 0.00000 0.02417 0.02421 1.12906 D25 0.00688 -0.00001 0.00000 -0.00912 -0.00911 -0.00223 D26 2.89728 0.00001 0.00000 -0.00840 -0.00838 2.88889 D27 -2.88803 -0.00001 0.00000 -0.00903 -0.00904 -2.89707 D28 0.00237 0.00001 0.00000 -0.00831 -0.00831 -0.00594 D29 -0.58022 0.00001 0.00000 -0.01137 -0.01124 -0.59146 D30 2.98679 -0.00001 0.00000 0.00615 0.00618 2.99297 D31 1.14981 0.00001 0.00000 0.00770 0.00762 1.15743 D32 2.81344 -0.00001 0.00000 -0.01183 -0.01172 2.80172 D33 0.09726 -0.00003 0.00000 0.00569 0.00571 0.10297 D34 -1.73972 0.00000 0.00000 0.00724 0.00714 -1.73257 D35 0.53405 0.00001 0.00000 0.05354 0.05353 0.58758 D36 2.70802 0.00001 0.00000 0.05493 0.05483 2.76285 D37 -1.57580 0.00001 0.00000 0.05647 0.05646 -1.51934 D38 -3.02056 0.00003 0.00000 0.03642 0.03647 -2.98409 D39 -0.84659 0.00003 0.00000 0.03781 0.03777 -0.80882 D40 1.15277 0.00003 0.00000 0.03934 0.03940 1.19218 D41 -1.22794 0.00001 0.00000 0.03585 0.03596 -1.19198 D42 0.94602 0.00001 0.00000 0.03724 0.03727 0.98329 D43 2.94539 0.00001 0.00000 0.03877 0.03890 2.98429 D44 0.99348 0.00001 0.00000 0.02754 0.02752 1.02100 D45 -1.00560 -0.00001 0.00000 0.02804 0.02810 -0.97750 D46 3.03176 -0.00002 0.00000 0.02655 0.02654 3.05830 D47 3.11862 0.00001 0.00000 0.02342 0.02330 -3.14126 D48 1.11955 0.00000 0.00000 0.02392 0.02388 1.14343 D49 -1.12628 -0.00001 0.00000 0.02244 0.02232 -1.10396 D50 -1.12041 0.00002 0.00000 0.02628 0.02624 -1.09417 D51 -3.11949 0.00000 0.00000 0.02678 0.02681 -3.09267 D52 0.91787 -0.00001 0.00000 0.02530 0.02526 0.94313 D53 0.02229 -0.00001 0.00000 -0.06911 -0.06910 -0.04681 D54 -2.07290 -0.00002 0.00000 -0.07388 -0.07385 -2.14675 D55 2.19139 -0.00002 0.00000 -0.07178 -0.07186 2.11953 D56 -2.14331 -0.00002 0.00000 -0.07237 -0.07229 -2.21560 D57 2.04469 -0.00003 0.00000 -0.07715 -0.07704 1.96765 D58 0.02579 -0.00003 0.00000 -0.07504 -0.07504 -0.04925 D59 2.12166 -0.00001 0.00000 -0.07423 -0.07426 2.04740 D60 0.02647 -0.00002 0.00000 -0.07901 -0.07901 -0.05254 D61 -1.99243 -0.00002 0.00000 -0.07691 -0.07702 -2.06945 D62 -2.16363 -0.00003 0.00000 0.01384 0.01402 -2.14960 D63 -0.18777 -0.00004 0.00000 0.01915 0.01912 -0.16865 D64 2.46735 0.00002 0.00000 0.00421 0.00418 2.47153 D65 0.01062 -0.00002 0.00000 -0.03230 -0.03228 -0.02166 D66 -1.76217 -0.00005 0.00000 -0.00891 -0.00879 -1.77095 D67 1.92507 -0.00003 0.00000 -0.02356 -0.02351 1.90156 D68 -1.91142 0.00001 0.00000 -0.02848 -0.02852 -1.93993 D69 2.59898 -0.00002 0.00000 -0.00509 -0.00502 2.59396 D70 0.00303 0.00000 0.00000 -0.01975 -0.01975 -0.01672 D71 1.78343 -0.00005 0.00000 -0.01206 -0.01216 1.77127 D72 0.01064 -0.00008 0.00000 0.01133 0.01133 0.02198 D73 -2.58531 -0.00005 0.00000 -0.00333 -0.00339 -2.58870 D74 2.37485 0.00000 0.00000 -0.01185 -0.01184 2.36301 D75 -1.78435 -0.00005 0.00000 -0.01062 -0.01061 -1.79496 D76 0.29952 0.00005 0.00000 -0.01187 -0.01184 0.28769 D77 -0.29767 -0.00004 0.00000 0.00000 -0.00003 -0.29769 D78 -2.37259 0.00001 0.00000 -0.00214 -0.00214 -2.37473 D79 1.78640 0.00004 0.00000 -0.00110 -0.00110 1.78529 D80 2.15436 0.00002 0.00000 0.00860 0.00842 2.16278 D81 0.18308 0.00001 0.00000 0.01179 0.01182 0.19490 D82 -2.47941 0.00003 0.00000 -0.00222 -0.00216 -2.48158 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.123663 0.001800 NO RMS Displacement 0.027049 0.001200 NO Predicted change in Energy=-1.067745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.125498 1.371009 0.362283 2 6 0 -0.795939 0.711034 1.530766 3 6 0 -0.776146 -0.700444 1.528857 4 6 0 -1.091002 -1.361681 0.354919 5 6 0 -2.118716 -0.783851 -0.596375 6 6 0 -2.112233 0.773573 -0.618712 7 1 0 -0.997571 2.451147 0.310746 8 1 0 -0.339357 1.255766 2.353430 9 1 0 -0.299809 -1.234813 2.346844 10 1 0 -0.944096 -2.439289 0.300755 11 1 0 -1.973965 -1.191357 -1.605772 12 1 0 -3.115336 1.142441 -0.363555 13 1 0 -3.109518 -1.136391 -0.278543 14 1 0 -1.914440 1.152050 -1.630793 15 6 0 0.709270 -0.683549 -0.877849 16 8 0 1.779561 -1.152641 -0.115613 17 6 0 2.579895 -0.015533 0.173286 18 6 0 0.724200 0.699722 -0.866858 19 1 0 0.379805 -1.323677 -1.685145 20 1 0 2.874040 -0.030220 1.226578 21 1 0 3.470822 -0.008924 -0.479125 22 1 0 0.394425 1.368946 -1.649206 23 8 0 1.787345 1.135996 -0.082487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381857 0.000000 3 C 2.402886 1.411618 0.000000 4 C 2.732918 2.401214 1.383655 0.000000 5 C 2.559087 2.917044 2.515166 1.514940 0.000000 6 C 1.514242 2.521269 2.927441 2.559333 1.557598 7 H 1.088907 2.134736 3.386052 3.814228 3.541898 8 H 2.143820 1.087187 2.167363 3.377876 4.003436 9 H 3.377951 2.167591 1.086991 2.147056 3.489173 10 H 3.815110 3.385176 2.135421 1.088923 2.219245 11 H 3.340488 3.852883 3.391411 2.157068 1.098133 12 H 2.130384 3.025585 3.528351 3.299206 2.181297 13 H 3.260989 3.469759 2.983517 2.127543 1.098631 14 H 2.154698 3.382454 3.835471 3.307559 2.204419 15 C 3.020847 3.164165 2.828247 2.284855 2.843729 16 O 3.877701 3.580090 3.072524 2.916373 3.945086 17 C 3.960828 3.710379 3.683706 3.914153 4.822824 18 C 2.320086 2.838935 3.154514 3.006175 3.218124 19 H 3.703948 3.983027 3.471952 2.515269 2.778388 20 H 4.325130 3.756425 3.723497 4.272486 5.368307 21 H 4.872201 4.771085 4.748361 4.830717 5.644218 22 H 2.521163 3.458618 3.968967 3.698559 3.472588 23 O 2.955962 3.075148 3.541247 3.835961 4.382602 6 7 8 9 10 6 C 0.000000 7 H 2.218246 0.000000 8 H 3.494171 2.456571 0.000000 9 H 4.014103 4.268356 2.490902 0.000000 10 H 3.540120 4.890738 4.269967 2.460153 0.000000 11 H 2.203261 4.230156 4.933116 4.292768 2.500561 12 H 1.098810 2.579209 3.885989 4.574363 4.240799 13 H 2.181342 4.204522 4.508158 3.846663 2.592717 14 H 1.098487 2.509556 4.285519 4.911797 4.191678 15 C 3.186101 3.761965 3.911742 3.423562 2.684278 16 O 4.371438 4.569631 4.048013 3.224008 3.040910 17 C 4.823486 4.347605 3.858920 3.808372 4.278944 18 C 2.848225 2.723736 3.436655 3.888304 3.741647 19 H 3.427242 4.486651 4.845700 4.089830 2.634597 20 H 5.377183 4.688848 3.639983 3.574823 4.608571 21 H 5.639352 5.161626 4.913275 4.868939 5.099646 22 H 2.774837 2.636328 4.070914 4.819745 4.482927 23 O 3.952923 3.104837 3.235877 3.984796 4.515563 11 12 13 14 15 11 H 0.000000 12 H 2.879660 0.000000 13 H 1.747580 2.280424 0.000000 14 H 2.344297 1.745890 2.914404 0.000000 15 C 2.826216 4.269233 3.891963 3.289409 0.000000 16 O 4.038692 5.411921 4.891820 4.610100 1.395196 17 C 5.028444 5.836502 5.816348 4.981667 2.247302 18 C 3.376725 3.897608 4.291250 2.783994 1.383396 19 H 2.358822 4.477091 3.766826 3.375757 1.081683 20 H 5.733550 6.306843 6.268331 5.700164 3.088960 21 H 5.684469 6.687038 6.679244 5.628077 2.870587 22 H 3.488024 3.744679 4.520293 2.319104 2.215142 23 O 4.678079 4.910735 5.401986 4.012571 2.259555 16 17 18 19 20 16 O 0.000000 17 C 1.420216 0.000000 18 C 2.260399 2.244347 0.000000 19 H 2.109977 3.163132 2.209603 0.000000 20 H 2.063780 1.093691 3.088219 4.046278 0.000000 21 H 2.073788 1.104280 2.862944 3.568956 1.807215 22 H 3.260201 3.164575 1.081055 2.692902 4.046762 23 O 2.288890 1.421117 1.391348 3.255714 2.062672 21 22 23 21 H 0.000000 22 H 3.568169 0.000000 23 O 2.074188 2.109289 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.129138 -1.370193 0.267051 2 6 0 0.830774 -0.731735 1.455696 3 6 0 0.803039 0.679434 1.478062 4 6 0 1.079156 1.361982 0.306573 5 6 0 2.081352 0.806299 -0.684317 6 6 0 2.082919 -0.750550 -0.732586 7 1 0 1.005778 -2.450084 0.201207 8 1 0 0.401902 -1.292824 2.282269 9 1 0 0.348248 1.197234 2.318656 10 1 0 0.924681 2.439426 0.274877 11 1 0 1.904383 1.229625 -1.682001 12 1 0 3.095210 -1.117491 -0.513488 13 1 0 3.079178 1.159537 -0.390110 14 1 0 1.857247 -1.113363 -1.744571 15 6 0 -0.753146 0.693471 -0.883520 16 8 0 -1.802912 1.143313 -0.082142 17 6 0 -2.587932 -0.003288 0.211219 18 6 0 -0.760007 -0.689858 -0.895307 19 1 0 -0.451409 1.348912 -1.689367 20 1 0 -2.850713 -0.007888 1.272862 21 1 0 -3.497809 -0.004484 -0.414527 22 1 0 -0.449896 -1.343975 -1.698203 23 8 0 -1.796908 -1.145563 -0.087213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9525140 0.9978484 0.9265208 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9541158543 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_TS_b3lyp_631Gd_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009471 -0.000393 -0.002847 Ang= -1.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490564703 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131240 0.000059825 -0.000245940 2 6 0.000053327 -0.000093413 0.000251144 3 6 0.000056514 -0.000050990 -0.000379623 4 6 -0.000154162 0.000011202 0.000417417 5 6 0.000134148 0.000080738 -0.000035398 6 6 -0.000154250 0.000016563 -0.000014063 7 1 -0.000039297 0.000021788 0.000075888 8 1 0.000010107 -0.000024556 -0.000019075 9 1 -0.000003498 -0.000013663 0.000022161 10 1 0.000050833 0.000012076 -0.000013932 11 1 0.000042675 0.000041795 -0.000005140 12 1 0.000014763 -0.000042687 0.000023348 13 1 -0.000036894 -0.000009466 -0.000017990 14 1 -0.000025837 0.000017675 -0.000033969 15 6 0.000959110 0.000077010 -0.000101055 16 8 -0.000675420 0.000218065 0.000065148 17 6 -0.000081294 -0.000103464 -0.000394758 18 6 -0.000153025 -0.000123103 0.000280284 19 1 -0.000121895 -0.000049856 0.000106851 20 1 -0.000043130 -0.000032653 -0.000040781 21 1 0.000211549 0.000029549 0.000091667 22 1 0.000078086 -0.000074205 -0.000075706 23 8 -0.000253649 0.000031768 0.000043524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959110 RMS 0.000189691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597684 RMS 0.000078071 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03897 0.00063 0.00322 0.00365 0.00485 Eigenvalues --- 0.01346 0.01443 0.01500 0.01602 0.02301 Eigenvalues --- 0.02395 0.02532 0.02837 0.03216 0.03529 Eigenvalues --- 0.03617 0.04079 0.04363 0.04654 0.05189 Eigenvalues --- 0.05190 0.05473 0.07198 0.07207 0.07504 Eigenvalues --- 0.07546 0.07948 0.08525 0.09194 0.09465 Eigenvalues --- 0.09578 0.10134 0.10659 0.10981 0.11803 Eigenvalues --- 0.11867 0.12646 0.14568 0.18597 0.18978 Eigenvalues --- 0.23180 0.25515 0.25810 0.25887 0.28656 Eigenvalues --- 0.29224 0.29886 0.30412 0.31508 0.31908 Eigenvalues --- 0.31984 0.32747 0.33967 0.35265 0.35273 Eigenvalues --- 0.35974 0.36065 0.37319 0.38793 0.39096 Eigenvalues --- 0.41555 0.41605 0.43833 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D69 D64 1 -0.56726 -0.55577 0.17557 -0.17387 -0.15876 D82 R18 D29 D1 D35 1 0.15415 0.12390 -0.11871 0.11648 0.11272 RFO step: Lambda0=2.395290949D-07 Lambda=-4.39418085D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01657958 RMS(Int)= 0.00016044 Iteration 2 RMS(Cart)= 0.00019455 RMS(Int)= 0.00005309 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61133 0.00018 0.00000 0.00190 0.00194 2.61327 R2 2.86150 0.00005 0.00000 0.00087 0.00085 2.86236 R3 2.05774 0.00001 0.00000 0.00006 0.00006 2.05780 R4 4.38433 -0.00005 0.00000 -0.03714 -0.03714 4.34718 R5 2.66757 -0.00004 0.00000 -0.00047 -0.00041 2.66716 R6 2.05449 -0.00002 0.00000 -0.00022 -0.00022 2.05427 R7 2.61473 -0.00028 0.00000 -0.00185 -0.00182 2.61291 R8 2.05412 0.00002 0.00000 0.00019 0.00019 2.05430 R9 2.86282 0.00002 0.00000 -0.00060 -0.00061 2.86221 R10 2.05777 0.00000 0.00000 -0.00002 -0.00002 2.05775 R11 4.31775 0.00002 0.00000 0.03154 0.03154 4.34929 R12 2.94343 -0.00005 0.00000 0.00011 0.00007 2.94350 R13 2.07517 -0.00001 0.00000 0.00032 0.00032 2.07549 R14 2.07611 0.00003 0.00000 0.00022 0.00022 2.07633 R15 2.07645 -0.00002 0.00000 -0.00020 -0.00020 2.07625 R16 2.07584 0.00003 0.00000 -0.00025 -0.00025 2.07559 R17 2.63654 -0.00060 0.00000 -0.00488 -0.00489 2.63165 R18 2.61424 -0.00014 0.00000 0.00001 -0.00002 2.61422 R19 2.04408 -0.00001 0.00000 -0.00059 -0.00059 2.04349 R20 2.68382 -0.00008 0.00000 0.00062 0.00063 2.68445 R21 2.06678 -0.00005 0.00000 -0.00024 -0.00024 2.06654 R22 2.08679 0.00012 0.00000 0.00053 0.00053 2.08732 R23 2.68552 0.00001 0.00000 -0.00117 -0.00116 2.68436 R24 2.04290 -0.00001 0.00000 0.00069 0.00069 2.04359 R25 2.62927 -0.00022 0.00000 0.00281 0.00281 2.63208 A1 2.11155 0.00000 0.00000 -0.00512 -0.00528 2.10627 A2 2.07803 0.00000 0.00000 -0.00127 -0.00127 2.07675 A3 1.69074 -0.00007 0.00000 0.00786 0.00789 1.69863 A4 2.02335 -0.00001 0.00000 0.00012 0.00013 2.02348 A5 1.63298 0.00004 0.00000 0.01066 0.01066 1.64364 A6 1.73987 0.00005 0.00000 -0.00297 -0.00296 1.73691 A7 2.07117 -0.00007 0.00000 -0.00226 -0.00230 2.06887 A8 2.09521 0.00004 0.00000 0.00140 0.00142 2.09663 A9 2.08993 0.00002 0.00000 0.00032 0.00034 2.09027 A10 2.06667 0.00008 0.00000 0.00237 0.00233 2.06900 A11 2.09057 -0.00003 0.00000 -0.00036 -0.00034 2.09023 A12 2.09815 -0.00004 0.00000 -0.00141 -0.00139 2.09676 A13 2.10001 0.00003 0.00000 0.00590 0.00574 2.10575 A14 2.07651 -0.00002 0.00000 0.00062 0.00062 2.07712 A15 1.70786 -0.00004 0.00000 -0.00933 -0.00929 1.69856 A16 2.02388 0.00002 0.00000 0.00008 0.00010 2.02398 A17 1.65340 0.00000 0.00000 -0.00917 -0.00917 1.64423 A18 1.73207 -0.00002 0.00000 0.00341 0.00342 1.73549 A19 1.96878 0.00006 0.00000 0.00071 0.00046 1.96924 A20 1.92435 0.00000 0.00000 -0.00147 -0.00139 1.92297 A21 1.88362 -0.00002 0.00000 0.00206 0.00214 1.88576 A22 1.93619 -0.00003 0.00000 0.00037 0.00044 1.93663 A23 1.90578 -0.00002 0.00000 -0.00039 -0.00031 1.90547 A24 1.83975 0.00002 0.00000 -0.00136 -0.00140 1.83834 A25 1.96917 -0.00007 0.00000 0.00018 -0.00008 1.96909 A26 1.88809 0.00005 0.00000 -0.00194 -0.00187 1.88622 A27 1.92156 0.00001 0.00000 0.00095 0.00103 1.92259 A28 1.90554 0.00000 0.00000 -0.00002 0.00007 1.90561 A29 1.93742 0.00002 0.00000 -0.00080 -0.00074 1.93669 A30 1.83657 -0.00001 0.00000 0.00170 0.00166 1.83823 A31 1.78224 -0.00018 0.00000 0.00187 0.00194 1.78419 A32 1.87652 -0.00003 0.00000 -0.00837 -0.00846 1.86806 A33 1.55784 -0.00001 0.00000 -0.01247 -0.01239 1.54545 A34 1.90030 0.00011 0.00000 0.00161 0.00156 1.90186 A35 2.02910 -0.00002 0.00000 0.00369 0.00363 2.03273 A36 2.21549 0.00001 0.00000 0.00595 0.00583 2.22131 A37 1.84859 0.00000 0.00000 -0.00120 -0.00125 1.84734 A38 1.91422 -0.00009 0.00000 -0.00225 -0.00224 1.91198 A39 1.91693 0.00014 0.00000 0.00131 0.00132 1.91825 A40 1.87327 -0.00004 0.00000 -0.00062 -0.00064 1.87263 A41 1.93058 -0.00008 0.00000 -0.00081 -0.00081 1.92978 A42 1.91156 -0.00006 0.00000 0.00063 0.00063 1.91219 A43 1.91640 0.00012 0.00000 0.00174 0.00175 1.91815 A44 1.85971 0.00005 0.00000 0.00909 0.00899 1.86871 A45 1.53187 0.00005 0.00000 0.01417 0.01426 1.54613 A46 1.79241 -0.00010 0.00000 -0.00643 -0.00636 1.78605 A47 2.22679 -0.00003 0.00000 -0.00610 -0.00625 2.22055 A48 1.90314 0.00001 0.00000 -0.00177 -0.00179 1.90135 A49 2.03416 0.00002 0.00000 -0.00176 -0.00179 2.03237 A50 1.84785 -0.00012 0.00000 -0.00033 -0.00036 1.84749 D1 0.57019 0.00000 0.00000 0.01127 0.01122 0.58141 D2 -2.81893 0.00000 0.00000 0.00884 0.00879 -2.81014 D3 -2.98123 -0.00002 0.00000 -0.00613 -0.00614 -2.98737 D4 -0.08716 -0.00002 0.00000 -0.00856 -0.00857 -0.09573 D5 -1.14651 -0.00001 0.00000 -0.00519 -0.00517 -1.15168 D6 1.74756 -0.00001 0.00000 -0.00763 -0.00760 1.73996 D7 -0.51323 0.00000 0.00000 -0.03496 -0.03495 -0.54819 D8 1.59668 -0.00001 0.00000 -0.03620 -0.03620 1.56048 D9 -2.68827 0.00002 0.00000 -0.03476 -0.03472 -2.72299 D10 3.02602 0.00002 0.00000 -0.01781 -0.01783 3.00819 D11 -1.14725 0.00001 0.00000 -0.01906 -0.01908 -1.16632 D12 0.85099 0.00003 0.00000 -0.01761 -0.01760 0.83339 D13 1.23573 -0.00006 0.00000 -0.01995 -0.02000 1.21573 D14 -2.93754 -0.00007 0.00000 -0.02119 -0.02125 -2.95879 D15 -0.93931 -0.00004 0.00000 -0.01975 -0.01976 -0.95907 D16 1.01470 -0.00002 0.00000 -0.01639 -0.01646 0.99825 D17 -3.02226 -0.00003 0.00000 -0.01619 -0.01613 -3.03839 D18 -0.98499 -0.00001 0.00000 -0.01515 -0.01515 -1.00014 D19 -1.11118 -0.00002 0.00000 -0.01426 -0.01431 -1.12549 D20 1.13504 -0.00003 0.00000 -0.01406 -0.01399 1.12105 D21 -3.11088 -0.00001 0.00000 -0.01302 -0.01300 -3.12388 D22 3.12875 -0.00003 0.00000 -0.01630 -0.01636 3.11239 D23 -0.90821 -0.00004 0.00000 -0.01610 -0.01604 -0.92425 D24 1.12906 -0.00002 0.00000 -0.01506 -0.01506 1.11400 D25 -0.00223 -0.00001 0.00000 0.00058 0.00058 -0.00165 D26 2.88889 0.00002 0.00000 0.00304 0.00305 2.89194 D27 -2.89707 -0.00001 0.00000 0.00286 0.00285 -2.89422 D28 -0.00594 0.00002 0.00000 0.00531 0.00532 -0.00063 D29 -0.59146 0.00005 0.00000 0.01065 0.01070 -0.58076 D30 2.99297 -0.00002 0.00000 -0.00603 -0.00602 2.98695 D31 1.15743 0.00003 0.00000 -0.00454 -0.00456 1.15287 D32 2.80172 0.00002 0.00000 0.00802 0.00807 2.80979 D33 0.10297 -0.00004 0.00000 -0.00866 -0.00865 0.09431 D34 -1.73257 0.00001 0.00000 -0.00716 -0.00720 -1.73977 D35 0.58758 -0.00004 0.00000 -0.03457 -0.03458 0.55300 D36 2.76285 -0.00004 0.00000 -0.03468 -0.03473 2.72812 D37 -1.51934 -0.00003 0.00000 -0.03593 -0.03594 -1.55527 D38 -2.98409 0.00001 0.00000 -0.01830 -0.01827 -3.00237 D39 -0.80882 0.00001 0.00000 -0.01841 -0.01842 -0.82724 D40 1.19218 0.00002 0.00000 -0.01966 -0.01963 1.17254 D41 -1.19198 -0.00001 0.00000 -0.01918 -0.01913 -1.21111 D42 0.98329 -0.00001 0.00000 -0.01929 -0.01928 0.96402 D43 2.98429 0.00000 0.00000 -0.02054 -0.02049 2.96380 D44 1.02100 -0.00002 0.00000 -0.01778 -0.01779 1.00321 D45 -0.97750 -0.00005 0.00000 -0.01724 -0.01718 -0.99468 D46 3.05830 -0.00006 0.00000 -0.01674 -0.01677 3.04153 D47 -3.14126 0.00001 0.00000 -0.01538 -0.01540 3.12653 D48 1.14343 -0.00002 0.00000 -0.01484 -0.01479 1.12863 D49 -1.10396 -0.00003 0.00000 -0.01433 -0.01438 -1.11834 D50 -1.09417 0.00002 0.00000 -0.01676 -0.01677 -1.11094 D51 -3.09267 -0.00001 0.00000 -0.01622 -0.01616 -3.10884 D52 0.94313 -0.00002 0.00000 -0.01571 -0.01575 0.92738 D53 -0.04681 0.00004 0.00000 0.04336 0.04335 -0.00346 D54 -2.14675 0.00003 0.00000 0.04571 0.04572 -2.10103 D55 2.11953 0.00003 0.00000 0.04412 0.04409 2.16362 D56 -2.21560 0.00002 0.00000 0.04447 0.04450 -2.17110 D57 1.96765 0.00001 0.00000 0.04682 0.04686 2.01452 D58 -0.04925 0.00000 0.00000 0.04523 0.04523 -0.00402 D59 2.04740 0.00004 0.00000 0.04615 0.04613 2.09353 D60 -0.05254 0.00002 0.00000 0.04850 0.04850 -0.00404 D61 -2.06945 0.00002 0.00000 0.04691 0.04687 -2.02258 D62 -2.14960 -0.00007 0.00000 -0.00981 -0.00973 -2.15933 D63 -0.16865 -0.00014 0.00000 -0.01772 -0.01774 -0.18639 D64 2.47153 0.00003 0.00000 0.00254 0.00253 2.47406 D65 -0.02166 0.00000 0.00000 0.01957 0.01958 -0.00208 D66 -1.77095 -0.00009 0.00000 -0.00428 -0.00419 -1.77514 D67 1.90156 -0.00009 0.00000 0.01575 0.01577 1.91732 D68 -1.93993 0.00016 0.00000 0.02067 0.02067 -1.91926 D69 2.59396 0.00007 0.00000 -0.00318 -0.00310 2.59086 D70 -0.01672 0.00007 0.00000 0.01685 0.01686 0.00014 D71 1.77127 -0.00003 0.00000 -0.00131 -0.00137 1.76990 D72 0.02198 -0.00012 0.00000 -0.02516 -0.02515 -0.00317 D73 -2.58870 -0.00012 0.00000 -0.00512 -0.00519 -2.59389 D74 2.36301 0.00000 0.00000 0.01148 0.01148 2.37449 D75 -1.79496 -0.00006 0.00000 0.00987 0.00988 -1.78508 D76 0.28769 0.00014 0.00000 0.01233 0.01234 0.30002 D77 -0.29769 -0.00008 0.00000 -0.00228 -0.00227 -0.29997 D78 -2.37473 0.00008 0.00000 0.00043 0.00043 -2.37430 D79 1.78529 0.00014 0.00000 -0.00009 -0.00009 1.78520 D80 2.16278 0.00002 0.00000 -0.00219 -0.00225 2.16053 D81 0.19490 0.00001 0.00000 -0.00874 -0.00872 0.18618 D82 -2.48158 0.00003 0.00000 0.01030 0.01035 -2.47122 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.073085 0.001800 NO RMS Displacement 0.016574 0.001200 NO Predicted change in Energy=-2.278336D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108407 1.366320 0.357377 2 6 0 -0.785797 0.706300 1.528982 3 6 0 -0.784031 -0.705100 1.529248 4 6 0 -1.106851 -1.366437 0.358670 5 6 0 -2.116095 -0.779897 -0.606454 6 6 0 -2.115143 0.777734 -0.609238 7 1 0 -0.972370 2.445456 0.304930 8 1 0 -0.319970 1.246688 2.349170 9 1 0 -0.316320 -1.243982 2.349382 10 1 0 -0.967936 -2.445170 0.306027 11 1 0 -1.947378 -1.174701 -1.617358 12 1 0 -3.112710 1.139880 -0.324880 13 1 0 -3.113030 -1.139669 -0.316748 14 1 0 -1.941875 1.168790 -1.620888 15 6 0 0.716570 -0.690636 -0.872398 16 8 0 1.780566 -1.144153 -0.096769 17 6 0 2.578677 -0.000497 0.173469 18 6 0 0.716446 0.692747 -0.870709 19 1 0 0.387110 -1.344570 -1.668127 20 1 0 2.875740 -0.001993 1.225912 21 1 0 3.468528 0.000304 -0.480915 22 1 0 0.389183 1.347935 -1.666386 23 8 0 1.780826 1.143967 -0.093866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382881 0.000000 3 C 2.401932 1.411401 0.000000 4 C 2.732758 2.401862 1.382690 0.000000 5 C 2.559424 2.922081 2.518176 1.514618 0.000000 6 C 1.514693 2.518779 2.922974 2.559486 1.557633 7 H 1.088941 2.134895 3.385326 3.814644 3.541417 8 H 2.145503 1.087071 2.167279 3.377824 4.008594 9 H 3.377745 2.167271 1.087091 2.145430 3.491637 10 H 3.814423 3.385345 2.134933 1.088914 2.219014 11 H 3.325693 3.845372 3.387482 2.155907 1.098300 12 H 2.129315 3.006546 3.502069 3.282124 2.181299 13 H 3.279167 3.497189 3.003462 2.128935 1.098746 14 H 2.155741 3.387047 3.843881 3.323145 2.203817 15 C 3.012300 3.158347 2.831946 2.301543 2.846522 16 O 3.854203 3.557170 3.068201 2.931554 3.946698 17 C 3.936572 3.695492 3.693564 3.934871 4.822513 18 C 2.300431 2.831154 3.156771 3.012644 3.203404 19 H 3.699752 3.975334 3.464636 2.517996 2.777057 20 H 4.301170 3.741709 3.739024 4.298238 5.374116 21 H 4.849440 4.757878 4.756324 4.848400 5.640257 22 H 2.517683 3.464484 3.975357 3.702268 3.453628 23 O 2.932700 3.068019 3.554158 3.852998 4.376071 6 7 8 9 10 6 C 0.000000 7 H 2.218768 0.000000 8 H 3.492097 2.457965 0.000000 9 H 4.009555 4.268740 2.490672 0.000000 10 H 3.541314 4.890629 4.268971 2.458202 0.000000 11 H 2.203736 4.213237 4.923913 4.289543 2.504557 12 H 1.098704 2.585005 3.867991 4.544697 4.225007 13 H 2.181229 4.221615 4.539053 3.865322 2.587201 14 H 1.098354 2.505711 4.289289 4.922087 4.209782 15 C 3.200618 3.751492 3.899504 3.428253 2.702709 16 O 4.374107 4.541510 4.013849 3.223437 3.067434 17 C 4.821848 4.313920 3.832923 3.829081 4.309578 18 C 2.844904 2.703001 3.427628 3.896987 3.750783 19 H 3.447708 4.483909 4.832521 4.079866 2.635290 20 H 5.374445 4.652545 3.610191 3.604714 4.646412 21 H 5.638993 5.130097 4.890355 4.887116 5.126581 22 H 2.777470 2.635236 4.078951 4.831372 4.485513 23 O 3.946936 3.071319 3.223713 4.008713 4.538448 11 12 13 14 15 11 H 0.000000 12 H 2.895821 0.000000 13 H 1.746871 2.279563 0.000000 14 H 2.343500 1.746805 2.898511 0.000000 15 C 2.808185 4.279480 3.895665 3.329418 0.000000 16 O 4.026250 5.404904 4.898539 4.639957 1.392611 17 C 5.007094 5.825865 5.825251 5.002233 2.244454 18 C 3.337784 3.893622 4.281297 2.802865 1.383384 19 H 2.341211 4.497282 3.757551 3.426862 1.081369 20 H 5.720305 6.290499 6.288042 5.717029 3.088551 21 H 5.657223 6.680994 6.681571 5.651315 2.864251 22 H 3.438838 3.755820 4.502798 2.338374 2.212096 23 O 4.647230 4.898988 5.405043 4.023793 2.259318 16 17 18 19 20 16 O 0.000000 17 C 1.420549 0.000000 18 C 2.259544 2.244728 0.000000 19 H 2.109752 3.162432 2.212464 0.000000 20 H 2.062382 1.093565 3.088857 4.046141 0.000000 21 H 2.075227 1.104560 2.864503 3.565571 1.806837 22 H 3.257322 3.161838 1.081422 2.692506 4.046067 23 O 2.288121 1.420504 1.392835 3.257845 2.062493 21 22 23 21 H 0.000000 22 H 3.564241 0.000000 23 O 2.075117 2.109761 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103470 -1.366523 0.285566 2 6 0 0.814577 -0.707102 1.466271 3 6 0 0.812899 0.704297 1.467324 4 6 0 1.102107 1.366233 0.288328 5 6 0 2.083270 0.780155 -0.705604 6 6 0 2.082150 -0.777473 -0.709172 7 1 0 0.965927 -2.445626 0.236473 8 1 0 0.372395 -1.247899 2.299180 9 1 0 0.368893 1.242770 2.300794 10 1 0 0.961802 2.444999 0.240245 11 1 0 1.885699 1.175494 -1.711057 12 1 0 3.087430 -1.139809 -0.453683 13 1 0 3.088111 1.139734 -0.444375 14 1 0 1.879964 -1.167994 -1.715649 15 6 0 -0.755853 0.691151 -0.890378 16 8 0 -1.797179 1.144307 -0.084365 17 6 0 -2.587290 0.000543 0.208017 18 6 0 -0.755759 -0.692233 -0.889415 19 1 0 -0.449276 1.345488 -1.694873 20 1 0 -2.854097 0.001502 1.268536 21 1 0 -3.495513 0.000121 -0.420619 22 1 0 -0.451450 -1.347018 -1.694477 23 8 0 -1.797486 -1.143814 -0.082649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533763 0.9990442 0.9274397 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1477142126 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_TS_b3lyp_631Gd_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007421 0.000362 0.002517 Ang= 0.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586185 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024708 -0.000013132 0.000056703 2 6 0.000001845 0.000028279 -0.000052283 3 6 -0.000009407 -0.000006471 0.000062116 4 6 0.000023808 -0.000005413 -0.000064748 5 6 -0.000024988 -0.000017781 0.000010548 6 6 0.000040733 0.000011347 -0.000002046 7 1 0.000016897 -0.000004753 -0.000015922 8 1 0.000005694 0.000002962 -0.000001687 9 1 -0.000001767 0.000002300 -0.000003354 10 1 -0.000028943 -0.000004554 0.000013203 11 1 0.000008487 -0.000002853 0.000000266 12 1 0.000002279 0.000008011 0.000005770 13 1 0.000007700 -0.000009155 -0.000014023 14 1 -0.000007263 0.000002549 0.000007519 15 6 -0.000154769 -0.000006938 0.000009364 16 8 0.000116153 -0.000028485 0.000014490 17 6 0.000018802 0.000002750 0.000064310 18 6 0.000032450 0.000010967 -0.000098425 19 1 0.000034297 0.000013038 -0.000029689 20 1 0.000011194 0.000010727 0.000016147 21 1 -0.000046578 -0.000012247 -0.000018495 22 1 -0.000023893 0.000001583 0.000008898 23 8 0.000001977 0.000017268 0.000031337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154769 RMS 0.000034628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106574 RMS 0.000014390 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00059 0.00332 0.00357 0.00496 Eigenvalues --- 0.01346 0.01443 0.01499 0.01602 0.02301 Eigenvalues --- 0.02404 0.02534 0.02830 0.03215 0.03523 Eigenvalues --- 0.03618 0.04079 0.04363 0.04649 0.05185 Eigenvalues --- 0.05190 0.05473 0.07150 0.07203 0.07504 Eigenvalues --- 0.07528 0.07949 0.08525 0.09186 0.09470 Eigenvalues --- 0.09585 0.10142 0.10659 0.10986 0.11803 Eigenvalues --- 0.11868 0.12650 0.14570 0.18603 0.18972 Eigenvalues --- 0.23170 0.25515 0.25802 0.25893 0.28660 Eigenvalues --- 0.29212 0.29886 0.30412 0.31508 0.31909 Eigenvalues --- 0.31973 0.32749 0.33968 0.35265 0.35273 Eigenvalues --- 0.35974 0.36065 0.37329 0.38793 0.39098 Eigenvalues --- 0.41559 0.41604 0.43834 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D69 D64 1 -0.56543 -0.55765 0.17574 -0.17377 -0.15743 D82 R18 D29 D1 D71 1 0.15505 0.12379 -0.11866 0.11642 0.11307 RFO step: Lambda0=1.424804753D-09 Lambda=-8.89215745D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00211458 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61327 -0.00004 0.00000 -0.00025 -0.00025 2.61302 R2 2.86236 -0.00002 0.00000 -0.00015 -0.00014 2.86221 R3 2.05780 0.00000 0.00000 -0.00003 -0.00003 2.05777 R4 4.34718 -0.00001 0.00000 0.00147 0.00147 4.34866 R5 2.66716 0.00002 0.00000 0.00009 0.00009 2.66725 R6 2.05427 0.00000 0.00000 0.00002 0.00002 2.05428 R7 2.61291 0.00004 0.00000 0.00019 0.00019 2.61309 R8 2.05430 0.00000 0.00000 -0.00003 -0.00003 2.05428 R9 2.86221 -0.00001 0.00000 0.00003 0.00003 2.86224 R10 2.05775 0.00000 0.00000 0.00003 0.00003 2.05778 R11 4.34929 0.00001 0.00000 -0.00114 -0.00114 4.34814 R12 2.94350 0.00003 0.00000 0.00005 0.00005 2.94355 R13 2.07549 0.00000 0.00000 0.00005 0.00005 2.07554 R14 2.07633 -0.00001 0.00000 -0.00005 -0.00005 2.07628 R15 2.07625 0.00000 0.00000 0.00005 0.00005 2.07630 R16 2.07559 -0.00001 0.00000 -0.00008 -0.00008 2.07551 R17 2.63165 0.00011 0.00000 0.00057 0.00057 2.63222 R18 2.61422 0.00001 0.00000 0.00002 0.00002 2.61424 R19 2.04349 0.00000 0.00000 0.00007 0.00007 2.04356 R20 2.68445 0.00001 0.00000 -0.00011 -0.00011 2.68434 R21 2.06654 0.00002 0.00000 0.00003 0.00003 2.06657 R22 2.08732 -0.00003 0.00000 -0.00009 -0.00009 2.08722 R23 2.68436 0.00001 0.00000 0.00016 0.00016 2.68452 R24 2.04359 0.00000 0.00000 -0.00004 -0.00004 2.04355 R25 2.63208 0.00003 0.00000 0.00008 0.00008 2.63216 A1 2.10627 0.00000 0.00000 -0.00032 -0.00032 2.10596 A2 2.07675 0.00000 0.00000 0.00025 0.00025 2.07700 A3 1.69863 0.00001 0.00000 -0.00015 -0.00015 1.69848 A4 2.02348 0.00000 0.00000 0.00026 0.00026 2.02374 A5 1.64364 -0.00001 0.00000 0.00044 0.00044 1.64408 A6 1.73691 -0.00001 0.00000 -0.00078 -0.00078 1.73614 A7 2.06887 0.00001 0.00000 0.00007 0.00007 2.06893 A8 2.09663 -0.00001 0.00000 0.00007 0.00007 2.09670 A9 2.09027 0.00000 0.00000 -0.00004 -0.00004 2.09023 A10 2.06900 -0.00001 0.00000 -0.00006 -0.00006 2.06894 A11 2.09023 0.00001 0.00000 0.00001 0.00001 2.09024 A12 2.09676 0.00001 0.00000 -0.00012 -0.00012 2.09664 A13 2.10575 0.00000 0.00000 0.00043 0.00042 2.10618 A14 2.07712 0.00000 0.00000 -0.00020 -0.00020 2.07693 A15 1.69856 0.00000 0.00000 -0.00007 -0.00006 1.69850 A16 2.02398 0.00000 0.00000 -0.00036 -0.00036 2.02362 A17 1.64423 0.00000 0.00000 -0.00047 -0.00047 1.64376 A18 1.73549 0.00001 0.00000 0.00089 0.00089 1.73638 A19 1.96924 -0.00001 0.00000 -0.00008 -0.00008 1.96916 A20 1.92297 0.00000 0.00000 -0.00030 -0.00030 1.92267 A21 1.88576 0.00000 0.00000 0.00030 0.00030 1.88606 A22 1.93663 0.00001 0.00000 0.00004 0.00004 1.93667 A23 1.90547 0.00001 0.00000 0.00017 0.00017 1.90565 A24 1.83834 0.00000 0.00000 -0.00013 -0.00013 1.83821 A25 1.96909 0.00001 0.00000 0.00012 0.00011 1.96921 A26 1.88622 -0.00001 0.00000 -0.00036 -0.00035 1.88587 A27 1.92259 0.00000 0.00000 0.00022 0.00022 1.92281 A28 1.90561 0.00000 0.00000 -0.00001 -0.00001 1.90560 A29 1.93669 0.00000 0.00000 -0.00003 -0.00002 1.93666 A30 1.83823 0.00000 0.00000 0.00004 0.00004 1.83827 A31 1.78419 0.00001 0.00000 0.00090 0.00091 1.78509 A32 1.86806 0.00000 0.00000 0.00039 0.00039 1.86845 A33 1.54545 0.00002 0.00000 0.00060 0.00060 1.54605 A34 1.90186 -0.00001 0.00000 -0.00036 -0.00035 1.90150 A35 2.03273 0.00001 0.00000 -0.00016 -0.00016 2.03257 A36 2.22131 -0.00001 0.00000 -0.00047 -0.00047 2.22084 A37 1.84734 -0.00001 0.00000 0.00002 0.00002 1.84736 A38 1.91198 0.00002 0.00000 0.00033 0.00033 1.91230 A39 1.91825 -0.00003 0.00000 -0.00040 -0.00040 1.91785 A40 1.87263 0.00001 0.00000 0.00001 0.00001 1.87264 A41 1.92978 0.00002 0.00000 0.00032 0.00032 1.93009 A42 1.91219 0.00001 0.00000 -0.00001 -0.00001 1.91218 A43 1.91815 -0.00002 0.00000 -0.00025 -0.00025 1.91790 A44 1.86871 0.00000 0.00000 -0.00040 -0.00040 1.86831 A45 1.54613 0.00000 0.00000 -0.00004 -0.00004 1.54609 A46 1.78605 -0.00002 0.00000 -0.00140 -0.00140 1.78464 A47 2.22055 0.00000 0.00000 0.00038 0.00038 2.22092 A48 1.90135 0.00000 0.00000 0.00028 0.00028 1.90164 A49 2.03237 0.00000 0.00000 0.00027 0.00026 2.03263 A50 1.84749 0.00001 0.00000 -0.00024 -0.00024 1.84725 D1 0.58141 -0.00001 0.00000 -0.00045 -0.00045 0.58096 D2 -2.81014 -0.00001 0.00000 0.00001 0.00001 -2.81013 D3 -2.98737 0.00000 0.00000 0.00013 0.00013 -2.98724 D4 -0.09573 0.00000 0.00000 0.00058 0.00058 -0.09515 D5 -1.15168 -0.00001 0.00000 -0.00081 -0.00081 -1.15249 D6 1.73996 0.00000 0.00000 -0.00035 -0.00035 1.73961 D7 -0.54819 0.00000 0.00000 -0.00315 -0.00315 -0.55134 D8 1.56048 0.00001 0.00000 -0.00333 -0.00333 1.55715 D9 -2.72299 0.00000 0.00000 -0.00337 -0.00337 -2.72636 D10 3.00819 -0.00001 0.00000 -0.00372 -0.00372 3.00448 D11 -1.16632 -0.00001 0.00000 -0.00390 -0.00390 -1.17022 D12 0.83339 -0.00001 0.00000 -0.00393 -0.00393 0.82946 D13 1.21573 0.00000 0.00000 -0.00311 -0.00311 1.21262 D14 -2.95879 0.00001 0.00000 -0.00329 -0.00329 -2.96208 D15 -0.95907 0.00000 0.00000 -0.00333 -0.00333 -0.96240 D16 0.99825 0.00000 0.00000 -0.00215 -0.00215 0.99610 D17 -3.03839 0.00000 0.00000 -0.00185 -0.00185 -3.04024 D18 -1.00014 0.00000 0.00000 -0.00170 -0.00170 -1.00183 D19 -1.12549 0.00000 0.00000 -0.00189 -0.00189 -1.12738 D20 1.12105 0.00000 0.00000 -0.00159 -0.00158 1.11946 D21 -3.12388 0.00000 0.00000 -0.00144 -0.00144 -3.12532 D22 3.11239 0.00000 0.00000 -0.00212 -0.00212 3.11027 D23 -0.92425 0.00000 0.00000 -0.00182 -0.00182 -0.92607 D24 1.11400 0.00000 0.00000 -0.00167 -0.00167 1.11233 D25 -0.00165 0.00001 0.00000 0.00205 0.00205 0.00040 D26 2.89194 0.00000 0.00000 0.00130 0.00130 2.89325 D27 -2.89422 0.00001 0.00000 0.00158 0.00158 -2.89265 D28 -0.00063 0.00000 0.00000 0.00083 0.00083 0.00021 D29 -0.58076 -0.00001 0.00000 -0.00016 -0.00016 -0.58092 D30 2.98695 0.00000 0.00000 0.00028 0.00028 2.98724 D31 1.15287 -0.00001 0.00000 -0.00066 -0.00067 1.15220 D32 2.80979 0.00000 0.00000 0.00056 0.00056 2.81035 D33 0.09431 0.00001 0.00000 0.00101 0.00101 0.09533 D34 -1.73977 0.00000 0.00000 0.00006 0.00006 -1.73971 D35 0.55300 0.00000 0.00000 -0.00342 -0.00342 0.54958 D36 2.72812 0.00000 0.00000 -0.00365 -0.00365 2.72447 D37 -1.55527 0.00000 0.00000 -0.00379 -0.00379 -1.55907 D38 -3.00237 -0.00001 0.00000 -0.00382 -0.00382 -3.00619 D39 -0.82724 -0.00001 0.00000 -0.00405 -0.00405 -0.83129 D40 1.17254 -0.00001 0.00000 -0.00420 -0.00420 1.16835 D41 -1.21111 0.00000 0.00000 -0.00313 -0.00313 -1.21424 D42 0.96402 0.00000 0.00000 -0.00336 -0.00336 0.96066 D43 2.96380 0.00000 0.00000 -0.00351 -0.00350 2.96030 D44 1.00321 -0.00001 0.00000 -0.00209 -0.00209 1.00112 D45 -0.99468 0.00000 0.00000 -0.00223 -0.00223 -0.99692 D46 3.04153 0.00001 0.00000 -0.00204 -0.00204 3.03949 D47 3.12653 -0.00001 0.00000 -0.00176 -0.00176 3.12477 D48 1.12863 0.00000 0.00000 -0.00190 -0.00190 1.12673 D49 -1.11834 0.00000 0.00000 -0.00171 -0.00171 -1.12005 D50 -1.11094 -0.00001 0.00000 -0.00208 -0.00208 -1.11303 D51 -3.10884 0.00000 0.00000 -0.00223 -0.00223 -3.11107 D52 0.92738 0.00000 0.00000 -0.00204 -0.00204 0.92534 D53 -0.00346 0.00000 0.00000 0.00466 0.00466 0.00120 D54 -2.10103 0.00000 0.00000 0.00504 0.00504 -2.09599 D55 2.16362 0.00000 0.00000 0.00501 0.00501 2.16863 D56 -2.17110 0.00000 0.00000 0.00508 0.00508 -2.16602 D57 2.01452 0.00001 0.00000 0.00546 0.00546 2.01997 D58 -0.00402 0.00001 0.00000 0.00543 0.00543 0.00141 D59 2.09353 0.00000 0.00000 0.00511 0.00511 2.09864 D60 -0.00404 0.00000 0.00000 0.00549 0.00549 0.00144 D61 -2.02258 0.00000 0.00000 0.00546 0.00546 -2.01712 D62 -2.15933 0.00002 0.00000 -0.00106 -0.00106 -2.16039 D63 -0.18639 0.00003 0.00000 -0.00033 -0.00034 -0.18673 D64 2.47406 0.00000 0.00000 -0.00217 -0.00217 2.47189 D65 -0.00208 0.00001 0.00000 0.00256 0.00256 0.00048 D66 -1.77514 0.00001 0.00000 0.00277 0.00277 -1.77237 D67 1.91732 -0.00001 0.00000 0.00088 0.00089 1.91821 D68 -1.91926 0.00000 0.00000 0.00149 0.00149 -1.91777 D69 2.59086 0.00000 0.00000 0.00170 0.00170 2.59256 D70 0.00014 -0.00002 0.00000 -0.00018 -0.00018 -0.00004 D71 1.76990 0.00003 0.00000 0.00347 0.00347 1.77337 D72 -0.00317 0.00003 0.00000 0.00368 0.00368 0.00051 D73 -2.59389 0.00001 0.00000 0.00180 0.00180 -2.59209 D74 2.37449 0.00000 0.00000 0.00091 0.00091 2.37540 D75 -1.78508 0.00001 0.00000 0.00125 0.00125 -1.78383 D76 0.30002 -0.00002 0.00000 0.00073 0.00073 0.30076 D77 -0.29997 0.00001 0.00000 -0.00080 -0.00080 -0.30077 D78 -2.37430 -0.00002 0.00000 -0.00119 -0.00119 -2.37549 D79 1.78520 -0.00004 0.00000 -0.00142 -0.00142 1.78379 D80 2.16053 0.00000 0.00000 -0.00040 -0.00040 2.16012 D81 0.18618 0.00000 0.00000 0.00059 0.00059 0.18677 D82 -2.47122 -0.00001 0.00000 -0.00110 -0.00110 -2.47233 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009536 0.001800 NO RMS Displacement 0.002115 0.001200 NO Predicted change in Energy=-4.439145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107811 1.366411 0.357596 2 6 0 -0.784853 0.706161 1.528820 3 6 0 -0.785028 -0.705288 1.529368 4 6 0 -1.107692 -1.366392 0.358497 5 6 0 -2.115300 -0.779190 -0.607957 6 6 0 -2.116013 0.778468 -0.607762 7 1 0 -0.970314 2.445314 0.304554 8 1 0 -0.317746 1.246039 2.348629 9 1 0 -0.318228 -1.244654 2.349683 10 1 0 -0.970404 -2.445377 0.306431 11 1 0 -1.943321 -1.171931 -1.619144 12 1 0 -3.113234 1.139003 -0.320063 13 1 0 -3.112579 -1.140754 -0.321794 14 1 0 -1.945820 1.171601 -1.619082 15 6 0 0.716620 -0.692184 -0.870992 16 8 0 1.780802 -1.143753 -0.093944 17 6 0 2.578674 0.000617 0.173661 18 6 0 0.716408 0.691212 -0.871996 19 1 0 0.388854 -1.347304 -1.666495 20 1 0 2.876524 0.001508 1.225899 21 1 0 3.467790 0.000270 -0.481638 22 1 0 0.388056 1.345140 -1.668228 23 8 0 1.780348 1.144397 -0.095613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382750 0.000000 3 C 2.401911 1.411449 0.000000 4 C 2.732803 2.401949 1.382790 0.000000 5 C 2.559478 2.922700 2.518579 1.514633 0.000000 6 C 1.514617 2.518373 2.922393 2.559452 1.557658 7 H 1.088923 2.134919 3.385380 3.814563 3.541341 8 H 2.145437 1.087080 2.167307 3.377785 4.009258 9 H 3.377797 2.167310 1.087076 2.145436 3.491956 10 H 3.814607 3.385389 2.134912 1.088929 2.218799 11 H 3.323967 3.844341 3.387112 2.155727 1.098327 12 H 2.129004 3.004510 3.498907 3.280191 2.181335 13 H 3.281241 3.500597 3.005649 2.129151 1.098719 14 H 2.155798 3.387295 3.844852 3.324859 2.203789 15 C 3.012605 3.157355 2.831403 2.300938 2.845440 16 O 3.853426 3.555015 3.067715 2.932178 3.946736 17 C 3.935657 3.694261 3.694690 3.936010 4.822076 18 C 2.301209 2.831594 3.157700 3.012506 3.201620 19 H 3.701513 3.975469 3.464639 2.518056 2.777417 20 H 4.300214 3.740853 3.741472 4.300874 5.375018 21 H 4.848379 4.756595 4.756933 4.848569 5.638653 22 H 2.518340 3.464842 3.975550 3.700985 3.450181 23 O 2.931919 3.067750 3.555706 3.853706 4.374786 6 7 8 9 10 6 C 0.000000 7 H 2.218857 0.000000 8 H 3.491795 2.458118 0.000000 9 H 4.008932 4.268915 2.490694 0.000000 10 H 3.541377 4.890692 4.268851 2.458038 0.000000 11 H 2.203809 4.210917 4.922631 4.289267 2.505209 12 H 1.098729 2.586253 3.866280 4.541082 4.222795 13 H 2.181361 4.223920 4.543020 3.867297 2.585657 14 H 1.098311 2.504862 4.289392 4.923255 4.212074 15 C 3.202486 3.751206 3.897766 3.427664 2.702973 16 O 4.375398 4.539696 4.010134 3.222952 3.069798 17 C 4.822422 4.311495 3.830249 3.831163 4.312363 18 C 2.846057 2.702993 3.427788 3.898367 3.751296 19 H 3.451692 4.485123 4.831763 4.079239 2.635486 20 H 5.375073 4.649648 3.607318 3.608636 4.650970 21 H 5.639180 5.127680 4.888009 4.888778 5.128334 22 H 2.777781 2.635796 4.079597 4.832130 4.484720 23 O 3.946875 3.068983 3.222832 4.011366 4.540347 11 12 13 14 15 11 H 0.000000 12 H 2.897710 0.000000 13 H 1.746784 2.279758 0.000000 14 H 2.343534 1.746817 2.896769 0.000000 15 C 2.804493 4.280719 3.894304 3.334954 0.000000 16 O 4.024441 5.404969 4.898684 4.644849 1.392911 17 C 5.003745 5.825590 5.825681 5.005614 2.244664 18 C 3.332221 3.895036 4.280183 2.806487 1.383397 19 H 2.339239 4.501025 3.756450 3.434797 1.081406 20 H 5.718579 6.289761 6.290427 5.719968 3.089231 21 H 5.652265 6.680770 6.680474 5.654464 2.863568 22 H 3.431236 3.757536 4.499667 2.340835 2.212290 23 O 4.642438 4.898729 5.404979 4.025670 2.259592 16 17 18 19 20 16 O 0.000000 17 C 1.420491 0.000000 18 C 2.259512 2.244628 0.000000 19 H 2.109946 3.162022 2.212255 0.000000 20 H 2.062575 1.093582 3.089168 4.046448 0.000000 21 H 2.074855 1.104511 2.863543 3.563662 1.807009 22 H 3.257714 3.162136 1.081398 2.692445 4.046454 23 O 2.288150 1.420586 1.392879 3.257683 2.062569 21 22 23 21 H 0.000000 22 H 3.563906 0.000000 23 O 2.074970 2.109950 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102706 -1.366390 0.287134 2 6 0 0.813366 -0.705582 1.466801 3 6 0 0.813737 0.705868 1.466720 4 6 0 1.102961 1.366414 0.286831 5 6 0 2.082522 0.778647 -0.707706 6 6 0 2.083041 -0.779011 -0.706844 7 1 0 0.963613 -2.445297 0.238512 8 1 0 0.369761 -1.245035 2.299836 9 1 0 0.370591 1.245658 2.299776 10 1 0 0.964383 2.445395 0.238225 11 1 0 1.881825 1.170969 -1.713751 12 1 0 3.088015 -1.139560 -0.447543 13 1 0 3.087603 1.140196 -0.450262 14 1 0 1.884024 -1.172564 -1.712724 15 6 0 -0.755759 0.691923 -0.889831 16 8 0 -1.797289 1.143981 -0.082949 17 6 0 -2.587351 -0.000160 0.207807 18 6 0 -0.755753 -0.691474 -0.890230 19 1 0 -0.450729 1.346649 -1.694648 20 1 0 -2.855071 -0.000547 1.268112 21 1 0 -3.494794 0.000025 -0.421869 22 1 0 -0.450326 -1.345796 -1.695213 23 8 0 -1.797175 -1.144169 -0.083619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533654 0.9990623 0.9274410 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1426799331 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_TS_b3lyp_631Gd_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000353 0.000027 0.000046 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586511 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003398 0.000000576 -0.000007551 2 6 0.000003392 -0.000009608 0.000007591 3 6 -0.000001578 0.000002773 -0.000012624 4 6 -0.000003709 0.000005304 0.000012523 5 6 0.000003813 -0.000000854 -0.000002863 6 6 -0.000007763 0.000001031 -0.000000050 7 1 -0.000002486 0.000001196 0.000002480 8 1 -0.000003654 -0.000000777 0.000000869 9 1 -0.000001634 -0.000000162 0.000000999 10 1 0.000004308 0.000000661 -0.000001608 11 1 -0.000002089 -0.000000495 -0.000001507 12 1 -0.000000105 -0.000000128 -0.000005505 13 1 -0.000000929 0.000001311 0.000001763 14 1 0.000004331 -0.000000049 -0.000002936 15 6 0.000053486 0.000007365 0.000008975 16 8 -0.000047767 -0.000012648 0.000003170 17 6 -0.000016692 0.000029084 -0.000029939 18 6 0.000008624 -0.000000747 0.000023290 19 1 -0.000001291 -0.000000716 0.000004019 20 1 -0.000002601 -0.000004679 -0.000003761 21 1 0.000013558 0.000007483 0.000008673 22 1 0.000003645 0.000001342 0.000000643 23 8 -0.000006256 -0.000027262 -0.000006652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053486 RMS 0.000012105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037266 RMS 0.000005537 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00060 0.00321 0.00363 0.00539 Eigenvalues --- 0.01347 0.01442 0.01497 0.01602 0.02300 Eigenvalues --- 0.02412 0.02536 0.02820 0.03214 0.03504 Eigenvalues --- 0.03620 0.04078 0.04362 0.04638 0.05179 Eigenvalues --- 0.05191 0.05471 0.07086 0.07201 0.07503 Eigenvalues --- 0.07516 0.07952 0.08525 0.09180 0.09478 Eigenvalues --- 0.09587 0.10160 0.10659 0.10991 0.11803 Eigenvalues --- 0.11868 0.12654 0.14570 0.18603 0.18962 Eigenvalues --- 0.23172 0.25514 0.25814 0.25892 0.28660 Eigenvalues --- 0.29213 0.29886 0.30412 0.31508 0.31909 Eigenvalues --- 0.31971 0.32752 0.33970 0.35265 0.35273 Eigenvalues --- 0.35974 0.36065 0.37336 0.38793 0.39100 Eigenvalues --- 0.41563 0.41606 0.43834 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D73 D82 1 -0.56193 -0.56106 -0.17553 0.17389 0.15664 D64 R18 D1 D29 D7 1 -0.15524 0.12367 0.11794 -0.11727 -0.11215 RFO step: Lambda0=3.557560496D-10 Lambda=-5.95656035D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044037 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61302 0.00001 0.00000 0.00004 0.00004 2.61306 R2 2.86221 0.00000 0.00000 0.00003 0.00003 2.86224 R3 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R4 4.34866 0.00000 0.00000 -0.00025 -0.00025 4.34841 R5 2.66725 -0.00001 0.00000 -0.00003 -0.00003 2.66723 R6 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R7 2.61309 -0.00001 0.00000 -0.00003 -0.00003 2.61306 R8 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R9 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R10 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R11 4.34814 0.00000 0.00000 0.00013 0.00013 4.34827 R12 2.94355 0.00000 0.00000 0.00001 0.00001 2.94355 R13 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R14 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R15 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R16 2.07551 0.00000 0.00000 0.00002 0.00002 2.07552 R17 2.63222 -0.00004 0.00000 -0.00012 -0.00012 2.63210 R18 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R19 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R20 2.68434 0.00001 0.00000 0.00010 0.00010 2.68444 R21 2.06657 -0.00001 0.00000 -0.00002 -0.00002 2.06655 R22 2.08722 0.00001 0.00000 0.00003 0.00003 2.08725 R23 2.68452 -0.00003 0.00000 -0.00015 -0.00015 2.68437 R24 2.04355 0.00000 0.00000 0.00001 0.00001 2.04355 R25 2.63216 -0.00003 0.00000 -0.00004 -0.00004 2.63212 A1 2.10596 0.00000 0.00000 0.00010 0.00010 2.10606 A2 2.07700 0.00000 0.00000 -0.00005 -0.00005 2.07696 A3 1.69848 0.00000 0.00000 0.00002 0.00002 1.69850 A4 2.02374 0.00000 0.00000 -0.00005 -0.00005 2.02369 A5 1.64408 0.00000 0.00000 -0.00015 -0.00015 1.64393 A6 1.73614 0.00000 0.00000 0.00012 0.00012 1.73626 A7 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A8 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A9 2.09023 0.00000 0.00000 0.00001 0.00001 2.09025 A10 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A11 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A12 2.09664 0.00000 0.00000 0.00003 0.00003 2.09668 A13 2.10618 0.00000 0.00000 -0.00010 -0.00010 2.10608 A14 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A15 1.69850 0.00000 0.00000 0.00000 0.00000 1.69850 A16 2.02362 0.00000 0.00000 0.00006 0.00006 2.02368 A17 1.64376 0.00000 0.00000 0.00017 0.00017 1.64393 A18 1.73638 0.00000 0.00000 -0.00012 -0.00012 1.73626 A19 1.96916 0.00000 0.00000 0.00001 0.00001 1.96917 A20 1.92267 0.00000 0.00000 0.00006 0.00006 1.92274 A21 1.88606 0.00000 0.00000 -0.00008 -0.00008 1.88598 A22 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A23 1.90565 0.00000 0.00000 -0.00003 -0.00003 1.90562 A24 1.83821 0.00000 0.00000 0.00003 0.00003 1.83824 A25 1.96921 0.00000 0.00000 -0.00003 -0.00003 1.96918 A26 1.88587 0.00000 0.00000 0.00010 0.00010 1.88596 A27 1.92281 0.00000 0.00000 -0.00006 -0.00006 1.92274 A28 1.90560 0.00000 0.00000 0.00002 0.00002 1.90562 A29 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A31 1.78509 -0.00001 0.00000 -0.00024 -0.00024 1.78485 A32 1.86845 0.00000 0.00000 -0.00006 -0.00006 1.86840 A33 1.54605 0.00000 0.00000 -0.00001 -0.00001 1.54604 A34 1.90150 0.00001 0.00000 0.00006 0.00006 1.90157 A35 2.03257 0.00000 0.00000 0.00006 0.00006 2.03263 A36 2.22084 0.00000 0.00000 0.00003 0.00003 2.22087 A37 1.84736 -0.00001 0.00000 -0.00012 -0.00012 1.84723 A38 1.91230 -0.00001 0.00000 -0.00013 -0.00013 1.91217 A39 1.91785 0.00001 0.00000 0.00011 0.00011 1.91796 A40 1.87264 0.00000 0.00000 -0.00002 -0.00002 1.87262 A41 1.93009 -0.00001 0.00000 -0.00006 -0.00006 1.93003 A42 1.91218 0.00000 0.00000 0.00004 0.00004 1.91222 A43 1.91790 0.00000 0.00000 0.00005 0.00005 1.91795 A44 1.86831 0.00000 0.00000 0.00006 0.00005 1.86836 A45 1.54609 0.00000 0.00000 -0.00004 -0.00004 1.54605 A46 1.78464 0.00000 0.00000 0.00021 0.00021 1.78486 A47 2.22092 0.00000 0.00000 -0.00002 -0.00002 2.22090 A48 1.90164 0.00000 0.00000 -0.00007 -0.00007 1.90156 A49 2.03263 0.00000 0.00000 -0.00001 -0.00001 2.03262 A50 1.84725 0.00000 0.00000 0.00000 0.00000 1.84726 D1 0.58096 0.00000 0.00000 0.00000 0.00000 0.58095 D2 -2.81013 0.00000 0.00000 -0.00003 -0.00003 -2.81016 D3 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98725 D4 -0.09515 0.00000 0.00000 -0.00003 -0.00003 -0.09518 D5 -1.15249 0.00000 0.00000 0.00014 0.00014 -1.15235 D6 1.73961 0.00000 0.00000 0.00011 0.00011 1.73972 D7 -0.55134 0.00000 0.00000 0.00077 0.00077 -0.55057 D8 1.55715 0.00000 0.00000 0.00084 0.00084 1.55799 D9 -2.72636 0.00000 0.00000 0.00083 0.00083 -2.72552 D10 3.00448 0.00000 0.00000 0.00077 0.00077 3.00524 D11 -1.17022 0.00000 0.00000 0.00084 0.00084 -1.16938 D12 0.82946 0.00000 0.00000 0.00083 0.00083 0.83029 D13 1.21262 0.00000 0.00000 0.00072 0.00072 1.21333 D14 -2.96208 0.00000 0.00000 0.00079 0.00079 -2.96129 D15 -0.96240 0.00000 0.00000 0.00078 0.00078 -0.96162 D16 0.99610 0.00000 0.00000 0.00032 0.00032 0.99642 D17 -3.04024 0.00000 0.00000 0.00029 0.00029 -3.03995 D18 -1.00183 0.00000 0.00000 0.00029 0.00029 -1.00155 D19 -1.12738 0.00000 0.00000 0.00024 0.00024 -1.12714 D20 1.11946 0.00000 0.00000 0.00021 0.00021 1.11968 D21 -3.12532 0.00000 0.00000 0.00021 0.00021 -3.12510 D22 3.11027 0.00000 0.00000 0.00031 0.00031 3.11057 D23 -0.92607 0.00000 0.00000 0.00028 0.00028 -0.92580 D24 1.11233 0.00000 0.00000 0.00027 0.00027 1.11261 D25 0.00040 0.00000 0.00000 -0.00034 -0.00034 0.00006 D26 2.89325 0.00000 0.00000 -0.00023 -0.00023 2.89302 D27 -2.89265 0.00000 0.00000 -0.00031 -0.00031 -2.89296 D28 0.00021 0.00000 0.00000 -0.00020 -0.00020 0.00001 D29 -0.58092 0.00000 0.00000 -0.00005 -0.00005 -0.58097 D30 2.98724 0.00000 0.00000 -0.00001 -0.00001 2.98723 D31 1.15220 0.00000 0.00000 0.00013 0.00013 1.15233 D32 2.81035 0.00000 0.00000 -0.00016 -0.00016 2.81019 D33 0.09533 0.00000 0.00000 -0.00012 -0.00012 0.09521 D34 -1.73971 0.00000 0.00000 0.00002 0.00002 -1.73969 D35 0.54958 0.00000 0.00000 0.00081 0.00081 0.55039 D36 2.72447 0.00000 0.00000 0.00086 0.00086 2.72533 D37 -1.55907 0.00000 0.00000 0.00089 0.00089 -1.55818 D38 -3.00619 0.00000 0.00000 0.00076 0.00076 -3.00543 D39 -0.83129 0.00000 0.00000 0.00081 0.00081 -0.83048 D40 1.16835 0.00000 0.00000 0.00084 0.00084 1.16919 D41 -1.21424 0.00000 0.00000 0.00072 0.00072 -1.21352 D42 0.96066 0.00000 0.00000 0.00077 0.00077 0.96143 D43 2.96030 0.00000 0.00000 0.00080 0.00080 2.96110 D44 1.00112 0.00000 0.00000 0.00027 0.00027 1.00139 D45 -0.99692 0.00000 0.00000 0.00032 0.00032 -0.99660 D46 3.03949 0.00000 0.00000 0.00031 0.00031 3.03980 D47 3.12477 0.00001 0.00000 0.00020 0.00020 3.12497 D48 1.12673 0.00000 0.00000 0.00025 0.00025 1.12699 D49 -1.12005 0.00000 0.00000 0.00024 0.00024 -1.11981 D50 -1.11303 0.00000 0.00000 0.00028 0.00028 -1.11275 D51 -3.11107 0.00000 0.00000 0.00033 0.00033 -3.11074 D52 0.92534 0.00000 0.00000 0.00032 0.00032 0.92566 D53 0.00120 0.00000 0.00000 -0.00107 -0.00107 0.00013 D54 -2.09599 0.00000 0.00000 -0.00119 -0.00119 -2.09718 D55 2.16863 0.00000 0.00000 -0.00118 -0.00118 2.16745 D56 -2.16602 0.00000 0.00000 -0.00117 -0.00117 -2.16718 D57 2.01997 0.00000 0.00000 -0.00128 -0.00128 2.01869 D58 0.00141 0.00000 0.00000 -0.00127 -0.00127 0.00014 D59 2.09864 0.00000 0.00000 -0.00118 -0.00118 2.09746 D60 0.00144 0.00000 0.00000 -0.00130 -0.00130 0.00014 D61 -2.01712 0.00000 0.00000 -0.00129 -0.00129 -2.01841 D62 -2.16039 0.00000 0.00000 -0.00020 -0.00020 -2.16059 D63 -0.18673 -0.00001 0.00000 -0.00034 -0.00034 -0.18707 D64 2.47189 0.00000 0.00000 -0.00007 -0.00007 2.47181 D65 0.00048 0.00000 0.00000 -0.00039 -0.00039 0.00010 D66 -1.77237 0.00000 0.00000 -0.00036 -0.00036 -1.77274 D67 1.91821 0.00000 0.00000 -0.00015 -0.00015 1.91806 D68 -1.91777 0.00000 0.00000 -0.00011 -0.00011 -1.91788 D69 2.59256 0.00000 0.00000 -0.00009 -0.00009 2.59247 D70 -0.00004 0.00001 0.00000 0.00012 0.00012 0.00008 D71 1.77337 0.00000 0.00000 -0.00044 -0.00044 1.77293 D72 0.00051 0.00000 0.00000 -0.00041 -0.00041 0.00010 D73 -2.59209 0.00000 0.00000 -0.00020 -0.00020 -2.59229 D74 2.37540 0.00000 0.00000 0.00042 0.00042 2.37582 D75 -1.78383 0.00000 0.00000 0.00033 0.00033 -1.78350 D76 0.30076 0.00001 0.00000 0.00045 0.00045 0.30121 D77 -0.30077 -0.00001 0.00000 -0.00039 -0.00039 -0.30116 D78 -2.37549 0.00000 0.00000 -0.00025 -0.00025 -2.37574 D79 1.78379 0.00001 0.00000 -0.00024 -0.00024 1.78355 D80 2.16012 0.00000 0.00000 0.00031 0.00031 2.16043 D81 0.18677 0.00000 0.00000 0.00017 0.00017 0.18695 D82 -2.47233 0.00000 0.00000 0.00036 0.00036 -2.47196 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002239 0.001800 NO RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-2.960516D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107953 1.366367 0.357610 2 6 0 -0.785094 0.706121 1.528887 3 6 0 -0.784928 -0.705314 1.529356 4 6 0 -1.107567 -1.366417 0.358498 5 6 0 -2.115493 -0.779315 -0.607679 6 6 0 -2.115783 0.778346 -0.608111 7 1 0 -0.970687 2.445311 0.304707 8 1 0 -0.318281 1.246076 2.348810 9 1 0 -0.317995 -1.244610 2.349643 10 1 0 -0.970027 -2.445363 0.306328 11 1 0 -1.944220 -1.172503 -1.618807 12 1 0 -3.113093 1.139284 -0.321248 13 1 0 -3.112709 -1.140467 -0.320760 14 1 0 -1.944797 1.171034 -1.619481 15 6 0 0.716646 -0.691915 -0.871102 16 8 0 1.780658 -1.143789 -0.094116 17 6 0 2.578718 0.000507 0.173522 18 6 0 0.716429 0.691482 -0.871669 19 1 0 0.388734 -1.346808 -1.666729 20 1 0 2.876859 0.000986 1.225668 21 1 0 3.467704 0.000341 -0.481979 22 1 0 0.388239 1.345643 -1.667782 23 8 0 1.780374 1.144321 -0.095132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382771 0.000000 3 C 2.401916 1.411435 0.000000 4 C 2.732785 2.401919 1.382773 0.000000 5 C 2.559467 2.922567 2.518492 1.514630 0.000000 6 C 1.514631 2.518474 2.922531 2.559462 1.557661 7 H 1.088927 2.134911 3.385367 3.814565 3.541362 8 H 2.145444 1.087078 2.167300 3.377785 4.009116 9 H 3.377785 2.167296 1.087078 2.145441 3.491884 10 H 3.814569 3.385366 2.134907 1.088927 2.218833 11 H 3.324369 3.844578 3.387205 2.155766 1.098322 12 H 2.129084 3.005031 3.499662 3.280660 2.181347 13 H 3.280770 3.499839 3.005138 2.129094 1.098724 14 H 2.155772 3.387223 3.844627 3.324457 2.203801 15 C 3.012544 3.157480 2.831449 2.301005 2.845706 16 O 3.853442 3.555192 3.067597 2.931939 3.946718 17 C 3.935861 3.694609 3.694669 3.935911 4.822241 18 C 2.301079 2.831511 3.157536 3.012511 3.201986 19 H 3.701262 3.975469 3.464673 2.518104 2.777551 20 H 4.300758 3.741531 3.741627 4.300863 5.375277 21 H 4.848461 4.756890 4.756921 4.848457 5.638772 22 H 2.518180 3.464736 3.975480 3.701151 3.450788 23 O 2.932015 3.067750 3.555403 3.853543 4.375027 6 7 8 9 10 6 C 0.000000 7 H 2.218841 0.000000 8 H 3.491872 2.458079 0.000000 9 H 4.009078 4.268875 2.490687 0.000000 10 H 3.541364 4.890674 4.268867 2.458066 0.000000 11 H 2.203804 4.211443 4.922925 4.289336 2.505069 12 H 1.098724 2.586007 3.866728 4.541936 4.223302 13 H 2.181347 4.223420 4.542138 3.866824 2.585939 14 H 1.098320 2.505030 4.289349 4.922984 4.211560 15 C 3.202107 3.751241 3.898040 3.427705 2.702922 16 O 4.375048 4.539890 4.010597 3.222805 3.069319 17 C 4.822273 4.311908 3.830916 3.831027 4.312018 18 C 2.845774 2.702986 3.427781 3.898120 3.751214 19 H 3.451023 4.484948 4.831922 4.079358 2.635528 20 H 5.375268 4.650430 3.608409 3.608590 4.650628 21 H 5.638841 5.127969 4.888650 4.888712 5.127997 22 H 2.777562 2.635652 4.079472 4.831965 4.484832 23 O 3.946787 3.069330 3.222974 4.010870 4.540012 11 12 13 14 15 11 H 0.000000 12 H 2.897289 0.000000 13 H 1.746803 2.279752 0.000000 14 H 2.343537 1.746806 2.897193 0.000000 15 C 2.805394 4.280483 3.894617 3.333756 0.000000 16 O 4.024950 5.404888 4.898615 4.643723 1.392846 17 C 5.004534 5.825660 5.825674 5.004716 2.244548 18 C 3.333423 3.894705 4.280402 2.805587 1.383398 19 H 2.339947 4.500419 3.756902 3.433239 1.081404 20 H 5.719346 6.290325 6.290412 5.719462 3.089187 21 H 5.653040 6.680563 6.680515 5.653283 2.863382 22 H 3.432757 3.757002 4.500206 2.340060 2.212282 23 O 4.643475 4.898691 5.404945 4.025078 2.259515 16 17 18 19 20 16 O 0.000000 17 C 1.420542 0.000000 18 C 2.259512 2.244547 0.000000 19 H 2.109925 3.161931 2.212269 0.000000 20 H 2.062521 1.093572 3.089185 4.046390 0.000000 21 H 2.074993 1.104526 2.863399 3.563496 1.806974 22 H 3.257687 3.161959 1.081402 2.692451 4.046403 23 O 2.288110 1.420506 1.392857 3.257653 2.062524 21 22 23 21 H 0.000000 22 H 3.563576 0.000000 23 O 2.074951 2.109928 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102809 -1.366382 0.287072 2 6 0 0.813579 -0.705611 1.466810 3 6 0 0.813633 0.705824 1.466706 4 6 0 1.102848 1.366402 0.286853 5 6 0 2.082726 0.778750 -0.707434 6 6 0 2.082776 -0.778911 -0.707237 7 1 0 0.963933 -2.445326 0.238547 8 1 0 0.370258 -1.245160 2.299932 9 1 0 0.370361 1.245526 2.299754 10 1 0 0.964034 2.445348 0.238184 11 1 0 1.882746 1.171555 -1.713428 12 1 0 3.087808 -1.139891 -0.448782 13 1 0 3.087772 1.139861 -0.449217 14 1 0 1.882962 -1.171982 -1.713158 15 6 0 -0.755786 0.691690 -0.889951 16 8 0 -1.797142 1.144046 -0.083123 17 6 0 -2.587412 -0.000015 0.207631 18 6 0 -0.755787 -0.691708 -0.889957 19 1 0 -0.450600 1.346209 -1.694873 20 1 0 -2.855428 -0.000021 1.267852 21 1 0 -3.494730 0.000026 -0.422252 22 1 0 -0.450529 -1.346242 -1.694838 23 8 0 -1.797222 -1.144064 -0.083211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534063 0.9990706 0.9274469 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1472507755 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_TS_b3lyp_631Gd_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000007 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586539 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000125 -0.000000067 -0.000000728 2 6 -0.000001382 0.000000024 -0.000000589 3 6 -0.000000805 0.000000034 0.000000253 4 6 -0.000001184 -0.000000557 0.000000526 5 6 -0.000000146 0.000000209 -0.000001142 6 6 0.000001230 0.000000379 -0.000001225 7 1 -0.000000348 0.000000006 -0.000000267 8 1 -0.000001158 -0.000000213 -0.000000203 9 1 -0.000001248 -0.000000176 -0.000000067 10 1 -0.000000217 0.000000003 -0.000000381 11 1 0.000000894 -0.000000039 -0.000000898 12 1 0.000000206 0.000000163 -0.000001644 13 1 0.000000253 0.000000113 -0.000001457 14 1 0.000000922 -0.000000139 -0.000000926 15 6 -0.000004437 -0.000000057 -0.000003262 16 8 0.000010064 0.000007200 0.000002229 17 6 0.000000424 -0.000012892 0.000003170 18 6 0.000003762 -0.000001335 -0.000000102 19 1 -0.000000118 -0.000000183 0.000000689 20 1 0.000000040 0.000001523 0.000001826 21 1 -0.000000887 -0.000001763 0.000001015 22 1 0.000002278 -0.000000279 -0.000000176 23 8 -0.000008268 0.000008049 0.000003358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012892 RMS 0.000002857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008123 RMS 0.000001120 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00037 0.00307 0.00347 0.00533 Eigenvalues --- 0.01346 0.01441 0.01495 0.01602 0.02299 Eigenvalues --- 0.02418 0.02537 0.02810 0.03214 0.03490 Eigenvalues --- 0.03620 0.04077 0.04362 0.04630 0.05173 Eigenvalues --- 0.05191 0.05469 0.07022 0.07200 0.07501 Eigenvalues --- 0.07509 0.07955 0.08525 0.09174 0.09491 Eigenvalues --- 0.09589 0.10174 0.10659 0.10993 0.11804 Eigenvalues --- 0.11868 0.12656 0.14570 0.18604 0.18953 Eigenvalues --- 0.23177 0.25514 0.25825 0.25892 0.28659 Eigenvalues --- 0.29213 0.29886 0.30412 0.31508 0.31909 Eigenvalues --- 0.31969 0.32753 0.33972 0.35265 0.35273 Eigenvalues --- 0.35974 0.36065 0.37346 0.38793 0.39103 Eigenvalues --- 0.41565 0.41606 0.43834 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D73 D82 1 -0.56221 -0.56080 -0.17554 0.17359 0.15747 D64 R18 D1 D29 D7 1 -0.15572 0.12357 0.11814 -0.11690 -0.11282 RFO step: Lambda0=1.076730025D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023009 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R3 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R4 4.34841 0.00000 0.00000 0.00003 0.00003 4.34843 R5 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R6 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R9 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 4.34827 0.00000 0.00000 -0.00006 -0.00006 4.34821 R12 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R13 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.63210 0.00000 0.00000 0.00006 0.00006 2.63215 R18 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R19 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R20 2.68444 -0.00001 0.00000 -0.00008 -0.00008 2.68436 R21 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R22 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R23 2.68437 0.00001 0.00000 0.00007 0.00007 2.68444 R24 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 A1 2.10606 0.00000 0.00000 0.00005 0.00005 2.10611 A2 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07694 A3 1.69850 0.00000 0.00000 -0.00005 -0.00005 1.69845 A4 2.02369 0.00000 0.00000 -0.00002 -0.00002 2.02368 A5 1.64393 0.00000 0.00000 -0.00006 -0.00006 1.64388 A6 1.73626 0.00000 0.00000 0.00005 0.00005 1.73630 A7 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 A8 2.09668 0.00000 0.00000 -0.00002 -0.00002 2.09667 A9 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A10 2.06893 0.00000 0.00000 -0.00001 -0.00001 2.06892 A11 2.09024 0.00000 0.00000 0.00000 0.00000 2.09025 A12 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A13 2.10608 0.00000 0.00000 -0.00005 -0.00005 2.10603 A14 2.07695 0.00000 0.00000 0.00001 0.00001 2.07696 A15 1.69850 0.00000 0.00000 0.00004 0.00004 1.69853 A16 2.02368 0.00000 0.00000 0.00002 0.00002 2.02370 A17 1.64393 0.00000 0.00000 0.00006 0.00006 1.64399 A18 1.73626 0.00000 0.00000 -0.00004 -0.00004 1.73622 A19 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A20 1.92274 0.00000 0.00000 0.00002 0.00002 1.92275 A21 1.88598 0.00000 0.00000 -0.00003 -0.00003 1.88595 A22 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A23 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A24 1.83824 0.00000 0.00000 0.00001 0.00001 1.83826 A25 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A26 1.88596 0.00000 0.00000 0.00003 0.00003 1.88599 A27 1.92274 0.00000 0.00000 -0.00002 -0.00002 1.92273 A28 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.93667 0.00000 0.00000 0.00001 0.00001 1.93667 A30 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83824 A31 1.78485 0.00000 0.00000 -0.00006 -0.00006 1.78479 A32 1.86840 0.00000 0.00000 0.00001 0.00001 1.86841 A33 1.54604 0.00000 0.00000 0.00006 0.00006 1.54610 A34 1.90157 0.00000 0.00000 -0.00002 -0.00002 1.90155 A35 2.03263 0.00000 0.00000 -0.00001 -0.00001 2.03263 A36 2.22087 0.00000 0.00000 0.00001 0.00001 2.22089 A37 1.84723 0.00000 0.00000 0.00000 0.00000 1.84724 A38 1.91217 0.00000 0.00000 0.00006 0.00006 1.91224 A39 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91794 A40 1.87262 0.00000 0.00000 -0.00001 -0.00001 1.87260 A41 1.93003 0.00000 0.00000 0.00002 0.00002 1.93005 A42 1.91222 0.00000 0.00000 -0.00004 -0.00004 1.91218 A43 1.91795 0.00000 0.00000 0.00000 0.00000 1.91794 A44 1.86836 0.00000 0.00000 -0.00001 -0.00001 1.86836 A45 1.54605 0.00000 0.00000 -0.00004 -0.00004 1.54601 A46 1.78486 0.00000 0.00000 0.00002 0.00002 1.78488 A47 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A48 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A49 2.03262 0.00000 0.00000 0.00002 0.00002 2.03265 A50 1.84726 0.00000 0.00000 -0.00004 -0.00004 1.84721 D1 0.58095 0.00000 0.00000 -0.00003 -0.00003 0.58092 D2 -2.81016 0.00000 0.00000 -0.00009 -0.00009 -2.81025 D3 -2.98725 0.00000 0.00000 0.00003 0.00003 -2.98722 D4 -0.09518 0.00000 0.00000 -0.00002 -0.00002 -0.09520 D5 -1.15235 0.00000 0.00000 0.00005 0.00005 -1.15230 D6 1.73972 0.00000 0.00000 0.00000 0.00000 1.73972 D7 -0.55057 0.00000 0.00000 0.00038 0.00038 -0.55019 D8 1.55799 0.00000 0.00000 0.00040 0.00040 1.55839 D9 -2.72552 0.00000 0.00000 0.00039 0.00039 -2.72513 D10 3.00524 0.00000 0.00000 0.00032 0.00032 3.00556 D11 -1.16938 0.00000 0.00000 0.00034 0.00034 -1.16904 D12 0.83029 0.00000 0.00000 0.00033 0.00033 0.83062 D13 1.21333 0.00000 0.00000 0.00030 0.00030 1.21363 D14 -2.96129 0.00000 0.00000 0.00032 0.00032 -2.96098 D15 -0.96162 0.00000 0.00000 0.00031 0.00031 -0.96131 D16 0.99642 0.00000 0.00000 0.00027 0.00027 0.99669 D17 -3.03995 0.00000 0.00000 0.00025 0.00025 -3.03970 D18 -1.00155 0.00000 0.00000 0.00026 0.00026 -1.00128 D19 -1.12714 0.00000 0.00000 0.00023 0.00023 -1.12690 D20 1.11968 0.00000 0.00000 0.00021 0.00021 1.11989 D21 -3.12510 0.00000 0.00000 0.00023 0.00023 -3.12488 D22 3.11057 0.00000 0.00000 0.00025 0.00025 3.11083 D23 -0.92580 0.00000 0.00000 0.00023 0.00023 -0.92556 D24 1.11261 0.00000 0.00000 0.00025 0.00025 1.11286 D25 0.00006 0.00000 0.00000 -0.00014 -0.00014 -0.00008 D26 2.89302 0.00000 0.00000 -0.00011 -0.00011 2.89292 D27 -2.89296 0.00000 0.00000 -0.00008 -0.00008 -2.89304 D28 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D29 -0.58097 0.00000 0.00000 -0.00003 -0.00003 -0.58100 D30 2.98723 0.00000 0.00000 0.00004 0.00004 2.98727 D31 1.15233 0.00000 0.00000 0.00006 0.00006 1.15239 D32 2.81019 0.00000 0.00000 -0.00005 -0.00005 2.81014 D33 0.09521 0.00000 0.00000 0.00001 0.00001 0.09522 D34 -1.73969 0.00000 0.00000 0.00003 0.00003 -1.73966 D35 0.55039 0.00000 0.00000 0.00037 0.00037 0.55076 D36 2.72533 0.00000 0.00000 0.00038 0.00038 2.72572 D37 -1.55818 0.00000 0.00000 0.00039 0.00039 -1.55779 D38 -3.00543 0.00000 0.00000 0.00031 0.00031 -3.00512 D39 -0.83048 0.00000 0.00000 0.00032 0.00032 -0.83016 D40 1.16919 0.00000 0.00000 0.00033 0.00033 1.16952 D41 -1.21352 0.00000 0.00000 0.00030 0.00030 -1.21321 D42 0.96143 0.00000 0.00000 0.00031 0.00031 0.96174 D43 2.96110 0.00000 0.00000 0.00032 0.00032 2.96142 D44 1.00139 0.00000 0.00000 0.00022 0.00022 1.00161 D45 -0.99660 0.00000 0.00000 0.00027 0.00027 -0.99633 D46 3.03980 0.00000 0.00000 0.00022 0.00022 3.04002 D47 3.12497 0.00000 0.00000 0.00019 0.00019 3.12516 D48 1.12699 0.00000 0.00000 0.00023 0.00023 1.12722 D49 -1.11981 0.00000 0.00000 0.00019 0.00019 -1.11962 D50 -1.11275 0.00000 0.00000 0.00021 0.00021 -1.11254 D51 -3.11074 0.00000 0.00000 0.00025 0.00025 -3.11048 D52 0.92566 0.00000 0.00000 0.00021 0.00021 0.92587 D53 0.00013 0.00000 0.00000 -0.00051 -0.00051 -0.00038 D54 -2.09718 0.00000 0.00000 -0.00054 -0.00054 -2.09772 D55 2.16745 0.00000 0.00000 -0.00053 -0.00053 2.16692 D56 -2.16718 0.00000 0.00000 -0.00053 -0.00053 -2.16771 D57 2.01869 0.00000 0.00000 -0.00056 -0.00056 2.01813 D58 0.00014 0.00000 0.00000 -0.00055 -0.00055 -0.00041 D59 2.09746 0.00000 0.00000 -0.00054 -0.00054 2.09691 D60 0.00014 0.00000 0.00000 -0.00057 -0.00057 -0.00043 D61 -2.01841 0.00000 0.00000 -0.00056 -0.00056 -2.01897 D62 -2.16059 0.00000 0.00000 0.00006 0.00006 -2.16053 D63 -0.18707 0.00000 0.00000 0.00004 0.00004 -0.18703 D64 2.47181 0.00000 0.00000 0.00003 0.00003 2.47184 D65 0.00010 0.00000 0.00000 -0.00031 -0.00031 -0.00021 D66 -1.77274 0.00000 0.00000 -0.00024 -0.00024 -1.77298 D67 1.91806 0.00000 0.00000 -0.00029 -0.00029 1.91777 D68 -1.91788 0.00000 0.00000 -0.00024 -0.00024 -1.91811 D69 2.59247 0.00000 0.00000 -0.00017 -0.00017 2.59230 D70 0.00008 0.00000 0.00000 -0.00022 -0.00022 -0.00013 D71 1.77293 0.00000 0.00000 -0.00021 -0.00021 1.77273 D72 0.00010 0.00000 0.00000 -0.00014 -0.00014 -0.00004 D73 -2.59229 0.00000 0.00000 -0.00019 -0.00019 -2.59248 D74 2.37582 0.00000 0.00000 0.00011 0.00011 2.37593 D75 -1.78350 0.00000 0.00000 0.00016 0.00016 -1.78333 D76 0.30121 0.00000 0.00000 0.00013 0.00013 0.30134 D77 -0.30116 0.00000 0.00000 -0.00026 -0.00026 -0.30142 D78 -2.37574 0.00000 0.00000 -0.00031 -0.00031 -2.37604 D79 1.78355 0.00000 0.00000 -0.00030 -0.00030 1.78325 D80 2.16043 0.00000 0.00000 0.00028 0.00028 2.16071 D81 0.18695 0.00000 0.00000 0.00029 0.00029 0.18723 D82 -2.47196 0.00000 0.00000 0.00026 0.00026 -2.47171 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001023 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-2.549694D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5146 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,18) 2.3011 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4114 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0871 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5146 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0889 -DE/DX = 0.0 ! ! R11 R(4,15) 2.301 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5577 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0987 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3928 -DE/DX = 0.0 ! ! R18 R(15,18) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,19) 1.0814 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4205 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0936 -DE/DX = 0.0 ! ! R22 R(17,21) 1.1045 -DE/DX = 0.0 ! ! R23 R(17,23) 1.4205 -DE/DX = 0.0 ! ! R24 R(18,22) 1.0814 -DE/DX = 0.0 ! ! R25 R(18,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6682 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0009 -DE/DX = 0.0 ! ! A3 A(2,1,18) 97.3166 -DE/DX = 0.0 ! ! A4 A(6,1,7) 115.9489 -DE/DX = 0.0 ! ! A5 A(6,1,18) 94.1905 -DE/DX = 0.0 ! ! A6 A(7,1,18) 99.4802 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5411 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.1312 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.7623 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.5412 -DE/DX = 0.0 ! ! A11 A(2,3,9) 119.762 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.1308 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6695 -DE/DX = 0.0 ! ! A14 A(3,4,10) 119.0003 -DE/DX = 0.0 ! ! A15 A(3,4,15) 97.3167 -DE/DX = 0.0 ! ! A16 A(5,4,10) 115.9483 -DE/DX = 0.0 ! ! A17 A(5,4,15) 94.1903 -DE/DX = 0.0 ! ! A18 A(10,4,15) 99.4803 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8253 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.1646 -DE/DX = 0.0 ! ! A21 A(4,5,13) 108.0586 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.9629 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.1841 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3236 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.8255 -DE/DX = 0.0 ! ! A26 A(1,6,12) 108.0577 -DE/DX = 0.0 ! ! A27 A(1,6,14) 110.165 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.184 -DE/DX = 0.0 ! ! A29 A(5,6,14) 110.9628 -DE/DX = 0.0 ! ! A30 A(12,6,14) 105.3239 -DE/DX = 0.0 ! ! A31 A(4,15,16) 102.2645 -DE/DX = 0.0 ! ! A32 A(4,15,18) 107.0513 -DE/DX = 0.0 ! ! A33 A(4,15,19) 88.5813 -DE/DX = 0.0 ! ! A34 A(16,15,18) 108.9518 -DE/DX = 0.0 ! ! A35 A(16,15,19) 116.4613 -DE/DX = 0.0 ! ! A36 A(18,15,19) 127.2466 -DE/DX = 0.0 ! ! A37 A(15,16,17) 105.8387 -DE/DX = 0.0 ! ! A38 A(16,17,20) 109.5594 -DE/DX = 0.0 ! ! A39 A(16,17,21) 109.8912 -DE/DX = 0.0 ! ! A40 A(16,17,23) 107.293 -DE/DX = 0.0 ! ! A41 A(20,17,21) 110.5826 -DE/DX = 0.0 ! ! A42 A(20,17,23) 109.5622 -DE/DX = 0.0 ! ! A43 A(21,17,23) 109.8904 -DE/DX = 0.0 ! ! A44 A(1,18,15) 107.0494 -DE/DX = 0.0 ! ! A45 A(1,18,22) 88.5819 -DE/DX = 0.0 ! ! A46 A(1,18,23) 102.2647 -DE/DX = 0.0 ! ! A47 A(15,18,22) 127.2481 -DE/DX = 0.0 ! ! A48 A(15,18,23) 108.9514 -DE/DX = 0.0 ! ! A49 A(22,18,23) 116.4608 -DE/DX = 0.0 ! ! A50 A(17,23,18) 105.8399 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.2862 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -161.0104 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -171.1565 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -5.4532 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) -66.0248 -DE/DX = 0.0 ! ! D6 D(18,1,2,8) 99.6786 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -31.5453 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 89.2663 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -156.1609 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 172.1878 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -67.0006 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 47.5722 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) 69.5188 -DE/DX = 0.0 ! ! D14 D(18,1,6,12) -169.6696 -DE/DX = 0.0 ! ! D15 D(18,1,6,14) -55.0968 -DE/DX = 0.0 ! ! D16 D(2,1,18,15) 57.0907 -DE/DX = 0.0 ! ! D17 D(2,1,18,22) -174.1762 -DE/DX = 0.0 ! ! D18 D(2,1,18,23) -57.3843 -DE/DX = 0.0 ! ! D19 D(6,1,18,15) -64.5802 -DE/DX = 0.0 ! ! D20 D(6,1,18,22) 64.1529 -DE/DX = 0.0 ! ! D21 D(6,1,18,23) -179.0552 -DE/DX = 0.0 ! ! D22 D(7,1,18,15) 178.2227 -DE/DX = 0.0 ! ! D23 D(7,1,18,22) -53.0442 -DE/DX = 0.0 ! ! D24 D(7,1,18,23) 63.7477 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0032 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 165.758 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -165.7543 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) 0.0006 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -33.2872 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 171.1557 -DE/DX = 0.0 ! ! D31 D(2,3,4,15) 66.0239 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) 161.012 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 5.4549 -DE/DX = 0.0 ! ! D34 D(9,3,4,15) -99.6769 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 31.5349 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 156.1502 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -89.2772 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -172.1983 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -47.583 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 66.9896 -DE/DX = 0.0 ! ! D41 D(15,4,5,6) -69.5294 -DE/DX = 0.0 ! ! D42 D(15,4,5,11) 55.0859 -DE/DX = 0.0 ! ! D43 D(15,4,5,13) 169.6586 -DE/DX = 0.0 ! ! D44 D(3,4,15,16) 57.3755 -DE/DX = 0.0 ! ! D45 D(3,4,15,18) -57.1007 -DE/DX = 0.0 ! ! D46 D(3,4,15,19) 174.1677 -DE/DX = 0.0 ! ! D47 D(5,4,15,16) 179.0477 -DE/DX = 0.0 ! ! D48 D(5,4,15,18) 64.5715 -DE/DX = 0.0 ! ! D49 D(5,4,15,19) -64.1601 -DE/DX = 0.0 ! ! D50 D(10,4,15,16) -63.756 -DE/DX = 0.0 ! ! D51 D(10,4,15,18) -178.2321 -DE/DX = 0.0 ! ! D52 D(10,4,15,19) 53.0362 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0074 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) -120.1597 -DE/DX = 0.0 ! ! D55 D(4,5,6,14) 124.1859 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) -124.1705 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) 115.6625 -DE/DX = 0.0 ! ! D58 D(11,5,6,14) 0.008 -DE/DX = 0.0 ! ! D59 D(13,5,6,1) 120.1753 -DE/DX = 0.0 ! ! D60 D(13,5,6,12) 0.0083 -DE/DX = 0.0 ! ! D61 D(13,5,6,14) -115.6462 -DE/DX = 0.0 ! ! D62 D(4,15,16,17) -123.7927 -DE/DX = 0.0 ! ! D63 D(18,15,16,17) -10.7185 -DE/DX = 0.0 ! ! D64 D(19,15,16,17) 141.6245 -DE/DX = 0.0 ! ! D65 D(4,15,18,1) 0.0056 -DE/DX = 0.0 ! ! D66 D(4,15,18,22) -101.5703 -DE/DX = 0.0 ! ! D67 D(4,15,18,23) 109.8967 -DE/DX = 0.0 ! ! D68 D(16,15,18,1) -109.8864 -DE/DX = 0.0 ! ! D69 D(16,15,18,22) 148.5377 -DE/DX = 0.0 ! ! D70 D(16,15,18,23) 0.0047 -DE/DX = 0.0 ! ! D71 D(19,15,18,1) 101.5816 -DE/DX = 0.0 ! ! D72 D(19,15,18,22) 0.0057 -DE/DX = 0.0 ! ! D73 D(19,15,18,23) -148.5273 -DE/DX = 0.0 ! ! D74 D(15,16,17,20) 136.1243 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -102.1868 -DE/DX = 0.0 ! ! D76 D(15,16,17,23) 17.2579 -DE/DX = 0.0 ! ! D77 D(16,17,23,18) -17.2551 -DE/DX = 0.0 ! ! D78 D(20,17,23,18) -136.1198 -DE/DX = 0.0 ! ! D79 D(21,17,23,18) 102.19 -DE/DX = 0.0 ! ! D80 D(1,18,23,17) 123.7834 -DE/DX = 0.0 ! ! D81 D(15,18,23,17) 10.7113 -DE/DX = 0.0 ! ! D82 D(22,18,23,17) -141.6331 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107953 1.366367 0.357610 2 6 0 -0.785094 0.706121 1.528887 3 6 0 -0.784928 -0.705314 1.529356 4 6 0 -1.107567 -1.366417 0.358498 5 6 0 -2.115493 -0.779315 -0.607679 6 6 0 -2.115783 0.778346 -0.608111 7 1 0 -0.970687 2.445311 0.304707 8 1 0 -0.318281 1.246076 2.348810 9 1 0 -0.317995 -1.244610 2.349643 10 1 0 -0.970027 -2.445363 0.306328 11 1 0 -1.944220 -1.172503 -1.618807 12 1 0 -3.113093 1.139284 -0.321248 13 1 0 -3.112709 -1.140467 -0.320760 14 1 0 -1.944797 1.171034 -1.619481 15 6 0 0.716646 -0.691915 -0.871102 16 8 0 1.780658 -1.143789 -0.094116 17 6 0 2.578718 0.000507 0.173522 18 6 0 0.716429 0.691482 -0.871669 19 1 0 0.388734 -1.346808 -1.666729 20 1 0 2.876859 0.000986 1.225668 21 1 0 3.467704 0.000341 -0.481979 22 1 0 0.388239 1.345643 -1.667782 23 8 0 1.780374 1.144321 -0.095132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382771 0.000000 3 C 2.401916 1.411435 0.000000 4 C 2.732785 2.401919 1.382773 0.000000 5 C 2.559467 2.922567 2.518492 1.514630 0.000000 6 C 1.514631 2.518474 2.922531 2.559462 1.557661 7 H 1.088927 2.134911 3.385367 3.814565 3.541362 8 H 2.145444 1.087078 2.167300 3.377785 4.009116 9 H 3.377785 2.167296 1.087078 2.145441 3.491884 10 H 3.814569 3.385366 2.134907 1.088927 2.218833 11 H 3.324369 3.844578 3.387205 2.155766 1.098322 12 H 2.129084 3.005031 3.499662 3.280660 2.181347 13 H 3.280770 3.499839 3.005138 2.129094 1.098724 14 H 2.155772 3.387223 3.844627 3.324457 2.203801 15 C 3.012544 3.157480 2.831449 2.301005 2.845706 16 O 3.853442 3.555192 3.067597 2.931939 3.946718 17 C 3.935861 3.694609 3.694669 3.935911 4.822241 18 C 2.301079 2.831511 3.157536 3.012511 3.201986 19 H 3.701262 3.975469 3.464673 2.518104 2.777551 20 H 4.300758 3.741531 3.741627 4.300863 5.375277 21 H 4.848461 4.756890 4.756921 4.848457 5.638772 22 H 2.518180 3.464736 3.975480 3.701151 3.450788 23 O 2.932015 3.067750 3.555403 3.853543 4.375027 6 7 8 9 10 6 C 0.000000 7 H 2.218841 0.000000 8 H 3.491872 2.458079 0.000000 9 H 4.009078 4.268875 2.490687 0.000000 10 H 3.541364 4.890674 4.268867 2.458066 0.000000 11 H 2.203804 4.211443 4.922925 4.289336 2.505069 12 H 1.098724 2.586007 3.866728 4.541936 4.223302 13 H 2.181347 4.223420 4.542138 3.866824 2.585939 14 H 1.098320 2.505030 4.289349 4.922984 4.211560 15 C 3.202107 3.751241 3.898040 3.427705 2.702922 16 O 4.375048 4.539890 4.010597 3.222805 3.069319 17 C 4.822273 4.311908 3.830916 3.831027 4.312018 18 C 2.845774 2.702986 3.427781 3.898120 3.751214 19 H 3.451023 4.484948 4.831922 4.079358 2.635528 20 H 5.375268 4.650430 3.608409 3.608590 4.650628 21 H 5.638841 5.127969 4.888650 4.888712 5.127997 22 H 2.777562 2.635652 4.079472 4.831965 4.484832 23 O 3.946787 3.069330 3.222974 4.010870 4.540012 11 12 13 14 15 11 H 0.000000 12 H 2.897289 0.000000 13 H 1.746803 2.279752 0.000000 14 H 2.343537 1.746806 2.897193 0.000000 15 C 2.805394 4.280483 3.894617 3.333756 0.000000 16 O 4.024950 5.404888 4.898615 4.643723 1.392846 17 C 5.004534 5.825660 5.825674 5.004716 2.244548 18 C 3.333423 3.894705 4.280402 2.805587 1.383398 19 H 2.339947 4.500419 3.756902 3.433239 1.081404 20 H 5.719346 6.290325 6.290412 5.719462 3.089187 21 H 5.653040 6.680563 6.680515 5.653283 2.863382 22 H 3.432757 3.757002 4.500206 2.340060 2.212282 23 O 4.643475 4.898691 5.404945 4.025078 2.259515 16 17 18 19 20 16 O 0.000000 17 C 1.420542 0.000000 18 C 2.259512 2.244547 0.000000 19 H 2.109925 3.161931 2.212269 0.000000 20 H 2.062521 1.093572 3.089185 4.046390 0.000000 21 H 2.074993 1.104526 2.863399 3.563496 1.806974 22 H 3.257687 3.161959 1.081402 2.692451 4.046403 23 O 2.288110 1.420506 1.392857 3.257653 2.062524 21 22 23 21 H 0.000000 22 H 3.563576 0.000000 23 O 2.074951 2.109928 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102809 -1.366382 0.287072 2 6 0 0.813579 -0.705611 1.466810 3 6 0 0.813633 0.705824 1.466706 4 6 0 1.102848 1.366402 0.286853 5 6 0 2.082726 0.778750 -0.707434 6 6 0 2.082776 -0.778911 -0.707237 7 1 0 0.963933 -2.445326 0.238547 8 1 0 0.370258 -1.245160 2.299932 9 1 0 0.370361 1.245526 2.299754 10 1 0 0.964034 2.445348 0.238184 11 1 0 1.882746 1.171555 -1.713428 12 1 0 3.087808 -1.139891 -0.448782 13 1 0 3.087772 1.139861 -0.449217 14 1 0 1.882962 -1.171982 -1.713158 15 6 0 -0.755786 0.691690 -0.889951 16 8 0 -1.797142 1.144046 -0.083123 17 6 0 -2.587412 -0.000015 0.207631 18 6 0 -0.755787 -0.691708 -0.889957 19 1 0 -0.450600 1.346209 -1.694873 20 1 0 -2.855428 -0.000021 1.267852 21 1 0 -3.494730 0.000026 -0.422252 22 1 0 -0.450529 -1.346242 -1.694838 23 8 0 -1.797222 -1.144064 -0.083211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534063 0.9990706 0.9274469 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85910 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07610 1.12045 1.12966 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31434 1.32932 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56383 1.58416 Alpha virt. eigenvalues -- 1.62901 1.64401 1.67988 1.73241 1.74685 Alpha virt. eigenvalues -- 1.75981 1.79214 1.85800 1.87091 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01314 2.01546 2.02325 2.05923 2.07781 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18126 2.18376 2.23783 Alpha virt. eigenvalues -- 2.26189 2.27819 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55043 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70150 2.75475 Alpha virt. eigenvalues -- 2.76762 2.80346 2.88868 2.89673 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01191 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 2 2S -0.00012 -0.00007 0.00008 -0.00040 0.00093 3 2PX -0.00003 -0.00003 -0.00004 0.00006 -0.00005 4 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 5 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 6 3S 0.00097 0.00037 -0.00054 0.00143 -0.00417 7 3PX 0.00007 0.00013 0.00018 -0.00077 0.00116 8 3PY 0.00041 0.00013 -0.00038 0.00028 -0.00133 9 3PZ -0.00020 -0.00025 -0.00029 -0.00005 -0.00027 10 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 11 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 13 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 14 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 15 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 16 2 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 17 2S 0.00008 0.00000 -0.00003 -0.00021 0.00032 18 2PX -0.00006 -0.00003 0.00004 0.00009 -0.00005 19 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 20 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 21 3S -0.00096 0.00011 0.00056 0.00021 -0.00042 22 3PX 0.00010 0.00001 -0.00004 -0.00015 0.00041 23 3PY -0.00029 0.00003 -0.00012 0.00018 -0.00110 24 3PZ 0.00033 0.00002 -0.00013 -0.00010 -0.00054 25 4XX 0.00008 0.00003 -0.00003 -0.00015 0.00015 26 4YY 0.00005 0.00002 -0.00001 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0.00394 -0.00025 -0.00069 0.00138 0.00027 180 3S 0.00123 -0.00005 0.00061 0.00101 0.00119 181 3PX -0.00176 -0.00162 0.00391 -0.00001 0.00080 182 3PY 0.00111 -0.00053 0.00066 0.00077 0.00085 183 3PZ 0.00637 -0.00071 -0.00229 0.00089 -0.00001 184 4XX -0.00004 -0.00001 0.00005 0.00002 0.00001 185 4YY 0.00008 -0.00004 0.00003 0.00002 0.00010 186 4ZZ 0.00009 0.00000 -0.00003 0.00002 -0.00002 187 4XY -0.00006 0.00000 0.00004 0.00000 0.00011 188 4XZ -0.00001 -0.00003 0.00000 0.00003 0.00007 189 4YZ 0.00018 0.00000 -0.00003 -0.00002 0.00002 166 167 168 169 170 166 4YZ 0.00181 167 19 H 1S 0.00004 0.21512 168 2S 0.00022 0.10465 0.14252 169 20 H 1S 0.00000 0.00000 -0.00001 0.22384 170 2S 0.00000 -0.00001 -0.00030 0.11188 0.15549 171 21 H 1S 0.00000 0.00000 0.00002 -0.00071 -0.01130 172 2S -0.00001 0.00002 0.00068 -0.01252 -0.04313 173 22 H 1S 0.00359 0.00000 -0.00011 0.00000 -0.00001 174 2S 0.00064 -0.00011 -0.00002 -0.00001 -0.00030 175 23 O 1S -0.00003 0.00000 0.00000 0.00000 0.00008 176 2S 0.00057 0.00000 0.00002 -0.00006 -0.00109 177 2PX 0.00102 0.00000 0.00009 0.00000 0.00071 178 2PY 0.00016 0.00000 0.00014 -0.00004 -0.00113 179 2PZ 0.00003 0.00000 -0.00001 -0.00019 -0.00457 180 3S 0.00077 0.00001 -0.00002 -0.00220 -0.00660 181 3PX 0.00057 0.00002 0.00085 0.00067 0.00501 182 3PY 0.00048 0.00003 0.00113 -0.00045 -0.00346 183 3PZ 0.00000 0.00001 -0.00016 -0.00420 -0.01727 184 4XX -0.00002 0.00000 0.00000 0.00001 -0.00005 185 4YY 0.00001 0.00000 0.00002 0.00000 -0.00021 186 4ZZ -0.00001 0.00000 0.00000 0.00005 0.00068 187 4XY -0.00003 0.00000 0.00000 0.00001 0.00002 188 4XZ 0.00000 0.00000 0.00000 0.00006 0.00016 189 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00006 171 172 173 174 175 171 21 H 1S 0.22403 172 2S 0.12518 0.21155 173 22 H 1S 0.00000 0.00002 0.21512 174 2S 0.00002 0.00068 0.10465 0.14252 175 23 O 1S 0.00000 0.00001 0.00000 0.00013 2.07561 176 2S -0.00004 -0.00042 -0.00005 -0.00188 -0.04155 177 2PX -0.00022 -0.00591 -0.00002 -0.00014 0.00000 178 2PY -0.00003 -0.00110 -0.00001 -0.00015 0.00000 179 2PZ -0.00004 -0.00125 -0.00014 -0.00395 0.00000 180 3S -0.00132 0.00071 -0.00231 -0.01051 -0.04121 181 3PX -0.00548 -0.02470 0.00014 0.00252 0.00000 182 3PY -0.00051 -0.00360 -0.00014 -0.00045 0.00000 183 3PZ -0.00094 -0.00542 -0.00334 -0.01531 0.00000 184 4XX 0.00008 0.00050 0.00002 0.00006 -0.00054 185 4YY 0.00000 -0.00032 0.00000 0.00015 -0.00042 186 4ZZ -0.00001 -0.00031 0.00005 0.00026 -0.00043 187 4XY 0.00002 -0.00016 0.00001 0.00002 0.00000 188 4XZ 0.00001 0.00003 0.00005 0.00006 0.00000 189 4YZ 0.00000 -0.00002 0.00001 0.00004 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.61893 178 2PY 0.00000 0.00000 0.66748 179 2PZ 0.00000 0.00000 0.00000 0.74389 180 3S 0.45390 0.00000 0.00000 0.00000 0.76066 181 3PX 0.00000 0.18662 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21361 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24768 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00754 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23557 182 3PY 0.00000 0.27448 183 3PZ 0.00000 0.00000 0.33563 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70375 3 2PX 0.60227 4 2PY 0.72574 5 2PZ 0.69716 6 3S 0.58678 7 3PX 0.33969 8 3PY 0.24543 9 3PZ 0.24619 10 4XX -0.01606 11 4YY 0.01166 12 4ZZ -0.00554 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00693 16 2 C 1S 1.99196 17 2S 0.70787 18 2PX 0.60697 19 2PY 0.74878 20 2PZ 0.72128 21 3S 0.49776 22 3PX 0.40281 23 3PY 0.20001 24 3PZ 0.21534 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00312 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99196 32 2S 0.70788 33 2PX 0.60697 34 2PY 0.74878 35 2PZ 0.72129 36 3S 0.49775 37 3PX 0.40282 38 3PY 0.20002 39 3PZ 0.21532 40 4XX -0.01975 41 4YY 0.00166 42 4ZZ 0.00312 43 4XY 0.00646 44 4XZ 0.00532 45 4YZ 0.01200 46 4 C 1S 1.99262 47 2S 0.70375 48 2PX 0.60226 49 2PY 0.72573 50 2PZ 0.69718 51 3S 0.58678 52 3PX 0.33971 53 3PY 0.24543 54 3PZ 0.24618 55 4XX -0.01606 56 4YY 0.01166 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00783 60 4YZ 0.00693 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70886 64 2PY 0.68425 65 2PZ 0.71024 66 3S 0.58576 67 3PX 0.31162 68 3PY 0.27242 69 3PZ 0.30475 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00713 74 4XZ 0.00535 75 4YZ 0.00752 76 6 C 1S 1.99218 77 2S 0.68146 78 2PX 0.70886 79 2PY 0.68425 80 2PZ 0.71024 81 3S 0.58576 82 3PX 0.31162 83 3PY 0.27242 84 3PZ 0.30475 85 4XX 0.00442 86 4YY -0.00230 87 4ZZ 0.00462 88 4XY 0.00713 89 4XZ 0.00536 90 4YZ 0.00752 91 7 H 1S 0.53316 92 2S 0.34212 93 8 H 1S 0.53326 94 2S 0.34345 95 9 H 1S 0.53326 96 2S 0.34345 97 10 H 1S 0.53316 98 2S 0.34212 99 11 H 1S 0.53342 100 2S 0.33924 101 12 H 1S 0.52925 102 2S 0.32172 103 13 H 1S 0.52925 104 2S 0.32172 105 14 H 1S 0.53342 106 2S 0.33924 107 15 C 1S 1.99220 108 2S 0.70368 109 2PX 0.60644 110 2PY 0.75457 111 2PZ 0.64392 112 3S 0.48906 113 3PX 0.27372 114 3PY 0.17607 115 3PZ 0.24779 116 4XX -0.00674 117 4YY 0.00492 118 4ZZ -0.00147 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 O 1S 1.99235 123 2S 0.89849 124 2PX 0.90463 125 2PY 0.96623 126 2PZ 1.04401 127 3S 1.01131 128 3PX 0.48634 129 3PY 0.56110 130 3PZ 0.60065 131 4XX 0.00298 132 4YY -0.00142 133 4ZZ -0.00756 134 4XY 0.00877 135 4XZ 0.00462 136 4YZ 0.00584 137 17 C 1S 1.99194 138 2S 0.71161 139 2PX 0.67634 140 2PY 0.53363 141 2PZ 0.77480 142 3S 0.44897 143 3PX 0.18882 144 3PY 0.10122 145 3PZ 0.28843 146 4XX 0.00762 147 4YY 0.00402 148 4ZZ 0.01051 149 4XY 0.02512 150 4XZ 0.01632 151 4YZ 0.01271 152 18 C 1S 1.99220 153 2S 0.70368 154 2PX 0.60644 155 2PY 0.75457 156 2PZ 0.64392 157 3S 0.48906 158 3PX 0.27371 159 3PY 0.17607 160 3PZ 0.24781 161 4XX -0.00673 162 4YY 0.00492 163 4ZZ -0.00147 164 4XY 0.01211 165 4XZ 0.01183 166 4YZ 0.01347 167 19 H 1S 0.52886 168 2S 0.31107 169 20 H 1S 0.54105 170 2S 0.30638 171 21 H 1S 0.54065 172 2S 0.33333 173 22 H 1S 0.52886 174 2S 0.31107 175 23 O 1S 1.99235 176 2S 0.89848 177 2PX 0.90463 178 2PY 0.96623 179 2PZ 1.04403 180 3S 1.01130 181 3PX 0.48633 182 3PY 0.56109 183 3PZ 0.60066 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996745 0.567561 -0.040454 -0.023077 -0.035090 0.371237 2 C 0.567561 4.863751 0.513838 -0.040451 -0.030119 -0.024796 3 C -0.040454 0.513838 4.863745 0.567561 -0.024796 -0.030116 4 C -0.023077 -0.040451 0.567561 4.996747 0.371240 -0.035092 5 C -0.035090 -0.030119 -0.024796 0.371240 5.075088 0.329148 6 C 0.371237 -0.024796 -0.030116 -0.035092 0.329148 5.075081 7 H 0.361728 -0.038391 0.007059 0.000197 0.005215 -0.053191 8 H -0.049077 0.366954 -0.050071 0.005863 -0.000116 0.005622 9 H 0.005863 -0.050071 0.366954 -0.049076 0.005622 -0.000116 10 H 0.000197 0.007059 -0.038390 0.361727 -0.053192 0.005215 11 H 0.001628 0.000899 0.003489 -0.037711 0.356908 -0.028744 12 H -0.034291 -0.005807 0.001828 0.002205 -0.035155 0.368641 13 H 0.002206 0.001827 -0.005805 -0.034288 0.368640 -0.035154 14 H -0.037706 0.003490 0.000899 0.001630 -0.028745 0.356913 15 C -0.005097 -0.027138 -0.014281 0.108685 -0.016332 -0.008677 16 O -0.000064 0.002495 0.001626 -0.020447 0.000367 0.000172 17 C 0.001061 0.002093 0.002093 0.001062 0.000003 0.000003 18 C 0.108676 -0.014273 -0.027139 -0.005100 -0.008677 -0.016329 19 H 0.001566 0.001155 -0.000242 -0.025387 -0.002067 0.000177 20 H 0.000223 -0.000027 -0.000027 0.000223 -0.000003 -0.000003 21 H -0.000104 0.000173 0.000173 -0.000104 0.000003 0.000003 22 H -0.025382 -0.000242 0.001155 0.001566 0.000177 -0.002064 23 O -0.020443 0.001624 0.002494 -0.000063 0.000172 0.000367 7 8 9 10 11 12 1 C 0.361728 -0.049077 0.005863 0.000197 0.001628 -0.034291 2 C -0.038391 0.366954 -0.050071 0.007059 0.000899 -0.005807 3 C 0.007059 -0.050071 0.366954 -0.038390 0.003489 0.001828 4 C 0.000197 0.005863 -0.049076 0.361727 -0.037711 0.002205 5 C 0.005215 -0.000116 0.005622 -0.053192 0.356908 -0.035155 6 C -0.053191 0.005622 -0.000116 0.005215 -0.028744 0.368641 7 H 0.610156 -0.007911 -0.000146 -0.000003 -0.000165 -0.000542 8 H -0.007911 0.612039 -0.007056 -0.000146 0.000016 -0.000064 9 H -0.000146 -0.007056 0.612037 -0.007911 -0.000185 -0.000002 10 H -0.000003 -0.000146 -0.007911 0.610158 -0.001210 -0.000109 11 H -0.000165 0.000016 -0.000185 -0.001210 0.625254 0.004712 12 H -0.000542 -0.000064 -0.000002 -0.000109 0.004712 0.601474 13 H -0.000109 -0.000002 -0.000064 -0.000543 -0.043451 -0.010679 14 H -0.001212 -0.000185 0.000016 -0.000165 -0.011487 -0.043449 15 C 0.000944 0.000247 0.000046 -0.008926 -0.005289 0.000388 16 O -0.000014 -0.000013 0.000455 0.000694 0.000142 -0.000001 17 C -0.000074 0.000109 0.000109 -0.000074 -0.000011 0.000000 18 C -0.008925 0.000047 0.000247 0.000944 0.000464 0.002106 19 H -0.000045 0.000012 -0.000105 0.000007 0.007914 0.000014 20 H 0.000003 0.000088 0.000088 0.000003 -0.000001 0.000000 21 H 0.000000 0.000002 0.000002 0.000000 0.000001 0.000000 22 H 0.000007 -0.000105 0.000012 -0.000045 -0.000511 -0.000275 23 O 0.000695 0.000454 -0.000013 -0.000014 -0.000004 -0.000024 13 14 15 16 17 18 1 C 0.002206 -0.037706 -0.005097 -0.000064 0.001061 0.108676 2 C 0.001827 0.003490 -0.027138 0.002495 0.002093 -0.014273 3 C -0.005805 0.000899 -0.014281 0.001626 0.002093 -0.027139 4 C -0.034288 0.001630 0.108685 -0.020447 0.001062 -0.005100 5 C 0.368640 -0.028745 -0.016332 0.000367 0.000003 -0.008677 6 C -0.035154 0.356913 -0.008677 0.000172 0.000003 -0.016329 7 H -0.000109 -0.001212 0.000944 -0.000014 -0.000074 -0.008925 8 H -0.000002 -0.000185 0.000247 -0.000013 0.000109 0.000047 9 H -0.000064 0.000016 0.000046 0.000455 0.000109 0.000247 10 H -0.000543 -0.000165 -0.008926 0.000694 -0.000074 0.000944 11 H -0.043451 -0.011487 -0.005289 0.000142 -0.000011 0.000464 12 H -0.010679 -0.043449 0.000388 -0.000001 0.000000 0.002106 13 H 0.601476 0.004711 0.002106 -0.000024 0.000000 0.000388 14 H 0.004711 0.625242 0.000464 -0.000004 -0.000011 -0.005288 15 C 0.002106 0.000464 4.925812 0.232650 -0.062512 0.511391 16 O -0.000024 -0.000004 0.232650 8.198869 0.265664 -0.040895 17 C 0.000000 -0.000011 -0.062512 0.265664 4.653390 -0.062513 18 C 0.000388 -0.005288 0.511391 -0.040895 -0.062513 4.925795 19 H -0.000275 -0.000510 0.363414 -0.034865 0.005511 -0.045551 20 H 0.000000 -0.000001 0.005086 -0.034087 0.370047 0.005084 21 H 0.000000 0.000001 0.005052 -0.050461 0.344927 0.005054 22 H 0.000014 0.007910 -0.045548 0.002095 0.005512 0.363413 23 O -0.000001 0.000142 -0.040896 -0.046010 0.265674 0.232661 19 20 21 22 23 1 C 0.001566 0.000223 -0.000104 -0.025382 -0.020443 2 C 0.001155 -0.000027 0.000173 -0.000242 0.001624 3 C -0.000242 -0.000027 0.000173 0.001155 0.002494 4 C -0.025387 0.000223 -0.000104 0.001566 -0.000063 5 C -0.002067 -0.000003 0.000003 0.000177 0.000172 6 C 0.000177 -0.000003 0.000003 -0.002064 0.000367 7 H -0.000045 0.000003 0.000000 0.000007 0.000695 8 H 0.000012 0.000088 0.000002 -0.000105 0.000454 9 H -0.000105 0.000088 0.000002 0.000012 -0.000013 10 H 0.000007 0.000003 0.000000 -0.000045 -0.000014 11 H 0.007914 -0.000001 0.000001 -0.000511 -0.000004 12 H 0.000014 0.000000 0.000000 -0.000275 -0.000024 13 H -0.000275 0.000000 0.000000 0.000014 -0.000001 14 H -0.000510 -0.000001 0.000001 0.007910 0.000142 15 C 0.363414 0.005086 0.005052 -0.045548 -0.040896 16 O -0.034865 -0.034087 -0.050461 0.002095 -0.046010 17 C 0.005511 0.370047 0.344927 0.005512 0.265674 18 C -0.045551 0.005084 0.005054 0.363413 0.232661 19 H 0.566948 -0.000316 0.000721 -0.000242 0.002095 20 H -0.000316 0.603100 -0.067654 -0.000316 -0.034087 21 H 0.000721 -0.067654 0.685940 0.000721 -0.050469 22 H -0.000242 -0.000316 0.000721 0.566941 -0.034866 23 O 0.002095 -0.034087 -0.050469 -0.034866 8.198849 Mulliken charges: 1 1 C -0.147907 2 C -0.101604 3 C -0.101594 4 C -0.147908 5 C -0.278292 6 C -0.278297 7 H 0.124724 8 H 0.123295 9 H 0.123296 10 H 0.124723 11 H 0.127343 12 H 0.149028 13 H 0.149025 14 H 0.127346 15 C 0.078410 16 O -0.478344 17 C 0.207933 18 C 0.078419 19 H 0.160072 20 H 0.152574 21 H 0.126022 22 H 0.160072 23 O -0.478336 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023183 2 C 0.021692 3 C 0.021702 4 C -0.023186 5 C -0.001924 6 C -0.001923 15 C 0.238482 16 O -0.478344 17 C 0.486529 18 C 0.238491 23 O -0.478336 Electronic spatial extent (au): = 1485.1502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0001 Z= -1.0838 Tot= 1.0913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5581 YY= -66.3032 ZZ= -62.1438 XY= -0.0002 XZ= -2.8248 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4436 YY= -2.3015 ZZ= 1.8579 XY= -0.0002 XZ= -2.8248 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7678 YYY= 0.0000 ZZZ= -0.9052 XYY= 4.0791 XXY= 0.0002 XXZ= 0.4505 XZZ= -11.0206 YZZ= -0.0001 YYZ= -2.8065 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8764 YYYY= -453.5203 ZZZZ= -374.8251 XXXY= -0.0007 XXXZ= -18.8552 YYYX= 0.0002 YYYZ= 0.0003 ZZZX= -10.3954 ZZZY= 0.0015 XXYY= -281.2176 XXZZ= -255.2249 YYZZ= -134.5012 XXYZ= -0.0017 YYXZ= -1.1871 ZZXY= -0.0004 N-N= 6.491472507755D+02 E-N=-2.463402214211D+03 KE= 4.958692947721D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168152 29.026210 2 O -19.168147 29.026408 3 O -10.286022 15.888300 4 O -10.237379 15.880866 5 O -10.236772 15.892190 6 O -10.185784 15.881677 7 O -10.185614 15.887772 8 O -10.184997 15.891301 9 O -10.184982 15.885113 10 O -10.169177 15.876564 11 O -10.168688 15.886139 12 O -1.102114 2.290478 13 O -1.006410 2.783783 14 O -0.830583 1.393775 15 O -0.761103 1.732924 16 O -0.735992 1.473514 17 O -0.729958 1.511906 18 O -0.641463 1.871429 19 O -0.607855 1.697235 20 O -0.606735 1.504668 21 O -0.585295 1.405903 22 O -0.528812 1.344186 23 O -0.500667 1.235612 24 O -0.494693 0.988555 25 O -0.470844 1.372456 26 O -0.453097 1.129800 27 O -0.451442 1.558019 28 O -0.439880 1.455814 29 O -0.408474 1.373781 30 O -0.397517 1.222875 31 O -0.388484 1.335313 32 O -0.379535 1.737898 33 O -0.362679 1.576991 34 O -0.351209 2.030885 35 O -0.345829 1.372169 36 O -0.328512 2.080241 37 O -0.322522 1.474355 38 O -0.317248 1.376125 39 O -0.274651 1.485646 40 O -0.196481 1.364456 41 O -0.190510 1.731314 42 V -0.004620 1.485937 43 V 0.015435 1.609510 44 V 0.081001 0.915245 45 V 0.109308 1.687715 46 V 0.112676 1.183746 47 V 0.119646 0.934070 48 V 0.130579 1.027785 49 V 0.133836 1.168606 50 V 0.145658 1.769727 51 V 0.154507 1.476218 52 V 0.169647 1.340456 53 V 0.171654 1.165818 54 V 0.175190 1.480901 55 V 0.180019 1.674067 56 V 0.197236 1.279984 57 V 0.202997 1.210202 58 V 0.212503 2.247386 59 V 0.242898 1.377301 60 V 0.243186 1.426406 61 V 0.247894 1.298373 62 V 0.305769 1.659866 63 V 0.317430 1.461578 64 V 0.328676 1.784291 65 V 0.375845 2.420594 66 V 0.435525 1.974856 67 V 0.470779 1.836051 68 V 0.482679 1.849539 69 V 0.487317 1.723845 70 V 0.505734 1.943468 71 V 0.530407 2.089752 72 V 0.534091 2.108188 73 V 0.546820 2.682760 74 V 0.570173 2.010609 75 V 0.573647 2.105132 76 V 0.582502 1.892846 77 V 0.582921 2.333260 78 V 0.605969 2.037496 79 V 0.626448 1.941509 80 V 0.646686 2.544750 81 V 0.651716 2.585753 82 V 0.680284 2.396489 83 V 0.691776 2.207510 84 V 0.725478 2.419972 85 V 0.738150 2.502930 86 V 0.747122 2.102239 87 V 0.763058 2.595363 88 V 0.804861 2.689978 89 V 0.813037 2.493422 90 V 0.824735 2.636134 91 V 0.835676 2.550313 92 V 0.847808 2.543740 93 V 0.849115 2.717502 94 V 0.859103 2.467591 95 V 0.866605 2.758923 96 V 0.882288 2.477091 97 V 0.888054 2.763390 98 V 0.891083 2.716573 99 V 0.897248 2.421032 100 V 0.904016 2.640469 101 V 0.919502 2.645866 102 V 0.950545 2.581713 103 V 0.962276 2.723171 104 V 0.973367 2.502739 105 V 0.985609 2.701561 106 V 1.011364 2.627033 107 V 1.053436 2.444103 108 V 1.076098 2.863470 109 V 1.120450 2.670231 110 V 1.129664 2.448876 111 V 1.140317 2.491350 112 V 1.148096 2.912366 113 V 1.199618 2.731696 114 V 1.202986 2.410001 115 V 1.251515 2.443014 116 V 1.289971 2.614166 117 V 1.314341 3.088605 118 V 1.329318 2.513752 119 V 1.399924 2.550919 120 V 1.415038 2.593802 121 V 1.441404 2.613787 122 V 1.462980 2.614754 123 V 1.486732 2.665629 124 V 1.533142 2.751282 125 V 1.563832 2.815606 126 V 1.584159 2.784680 127 V 1.629008 2.826475 128 V 1.644011 2.794651 129 V 1.679882 2.875153 130 V 1.732415 2.883835 131 V 1.746847 2.873355 132 V 1.759806 3.108715 133 V 1.792145 3.008166 134 V 1.857996 3.081154 135 V 1.870906 3.167616 136 V 1.893803 3.375237 137 V 1.898641 3.266084 138 V 1.944174 3.272855 139 V 1.961285 3.454039 140 V 1.963132 3.439807 141 V 1.988868 3.731336 142 V 2.013145 3.677637 143 V 2.015459 3.676276 144 V 2.023246 3.500472 145 V 2.059234 3.569063 146 V 2.077814 3.498396 147 V 2.098819 3.469780 148 V 2.113568 3.535437 149 V 2.181261 3.674369 150 V 2.183756 3.631624 151 V 2.237835 3.551390 152 V 2.261891 3.625885 153 V 2.278192 3.580830 154 V 2.279616 3.533962 155 V 2.316279 3.724475 156 V 2.318615 3.591508 157 V 2.372394 3.754117 158 V 2.414592 3.847200 159 V 2.448603 3.809383 160 V 2.459892 3.794928 161 V 2.464070 3.874446 162 V 2.482334 3.840187 163 V 2.510888 4.035300 164 V 2.550431 3.953368 165 V 2.590779 4.382888 166 V 2.633659 4.414806 167 V 2.648742 4.252934 168 V 2.674130 4.230542 169 V 2.691908 4.389546 170 V 2.701504 4.314854 171 V 2.754746 4.306781 172 V 2.767618 4.287669 173 V 2.803455 4.638511 174 V 2.888678 4.501875 175 V 2.896730 4.660052 176 V 2.943394 4.756897 177 V 3.132755 4.935447 178 V 3.137586 4.878550 179 V 4.011909 10.923943 180 V 4.124308 10.774101 181 V 4.127733 10.127367 182 V 4.223128 10.317936 183 V 4.288350 10.231807 184 V 4.360763 10.435622 185 V 4.379910 10.329725 186 V 4.448625 10.394571 187 V 4.509004 10.502709 188 V 4.603259 10.567487 189 V 4.870954 11.529661 Total kinetic energy from orbitals= 4.958692947721D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RB3LYP|6-31G(d)|C9H12O2|IA2514|20-J an-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity gfprint integral=grid=ultrafine pop=full||Title Card Required||0, 1|C,-1.1079528587,1.3663669545,0.3576096692|C,-0.7850940974,0.70612057 4,1.5288873526|C,-0.7849280773,-0.705314486,1.5293560431|C,-1.10756709 ,-1.3664174699,0.3584984243|C,-2.115492864,-0.7793149738,-0.6076794733 |C,-2.1157827656,0.7783460001,-0.608111473|H,-0.9706867072,2.445311151 9,0.3047072222|H,-0.3182806908,1.2460760165,2.3488096681|H,-0.31799532 67,-1.2446104481,2.3496433397|H,-0.9700268046,-2.4453629834,0.30632780 39|H,-1.9442197947,-1.1725029077,-1.6188072956|H,-3.1130929386,1.13928 44285,-0.3212476953|H,-3.1127093015,-1.1404670242,-0.3207601173|H,-1.9 447973634,1.1710335996,-1.619480899|C,0.7166462325,-0.6919151689,-0.87 11024938|O,1.7806583252,-1.1437890019,-0.0941157453|C,2.5787175384,0.0 005067067,0.1735215549|C,0.7164287339,0.6914823851,-0.8716688879|H,0.3 887340492,-1.3468084627,-1.6667293348|H,2.8768589335,0.0009857754,1.22 56675549|H,3.4677043082,0.0003406593,-0.4819788729|H,0.3882392518,1.34 56426826,-1.6677819429|O,1.780374308,1.1443209924,-0.095132402||Versio n=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=3.619e-009|RMSF=2.85 7e-006|Dipole=-0.0623848,-0.000155,-0.4248124|Quadrupole=0.4504045,-1. 7110975,1.260693,0.0010487,2.1267396,0.0016699|PG=C01 [X(C9H12O2)]||@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 31 minutes 10.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 20 16:45:39 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_TS_b3lyp_631Gd_noeigen.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1079528587,1.3663669545,0.3576096692 C,0,-0.7850940974,0.706120574,1.5288873526 C,0,-0.7849280773,-0.705314486,1.5293560431 C,0,-1.10756709,-1.3664174699,0.3584984243 C,0,-2.115492864,-0.7793149738,-0.6076794733 C,0,-2.1157827656,0.7783460001,-0.608111473 H,0,-0.9706867072,2.4453111519,0.3047072222 H,0,-0.3182806908,1.2460760165,2.3488096681 H,0,-0.3179953267,-1.2446104481,2.3496433397 H,0,-0.9700268046,-2.4453629834,0.3063278039 H,0,-1.9442197947,-1.1725029077,-1.6188072956 H,0,-3.1130929386,1.1392844285,-0.3212476953 H,0,-3.1127093015,-1.1404670242,-0.3207601173 H,0,-1.9447973634,1.1710335996,-1.619480899 C,0,0.7166462325,-0.6919151689,-0.8711024938 O,0,1.7806583252,-1.1437890019,-0.0941157453 C,0,2.5787175384,0.0005067067,0.1735215549 C,0,0.7164287339,0.6914823851,-0.8716688879 H,0,0.3887340492,-1.3468084627,-1.6667293348 H,0,2.8768589335,0.0009857754,1.2256675549 H,0,3.4677043082,0.0003406593,-0.4819788729 H,0,0.3882392518,1.3456426826,-1.6677819429 O,0,1.780374308,1.1443209924,-0.095132402 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5146 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(1,18) 2.3011 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4114 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0871 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0871 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5146 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0889 calculate D2E/DX2 analytically ! ! R11 R(4,15) 2.301 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5577 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0987 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3928 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.3834 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.0814 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4205 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.0936 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.1045 calculate D2E/DX2 analytically ! ! R23 R(17,23) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(18,22) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6682 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0009 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 97.3166 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 115.9489 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 94.1905 calculate D2E/DX2 analytically ! ! A6 A(7,1,18) 99.4802 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5411 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.1312 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 119.7623 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.5412 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 119.762 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 120.1308 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.6695 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 119.0003 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 97.3167 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 115.9483 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 94.1903 calculate D2E/DX2 analytically ! ! A18 A(10,4,15) 99.4803 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8253 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.1646 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 108.0586 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.9629 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.1841 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3236 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.8255 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 108.0577 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 110.165 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 109.184 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 110.9628 calculate D2E/DX2 analytically ! ! A30 A(12,6,14) 105.3239 calculate D2E/DX2 analytically ! ! A31 A(4,15,16) 102.2645 calculate D2E/DX2 analytically ! ! A32 A(4,15,18) 107.0513 calculate D2E/DX2 analytically ! ! A33 A(4,15,19) 88.5813 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 108.9518 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 116.4613 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 127.2466 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 105.8387 calculate D2E/DX2 analytically ! ! A38 A(16,17,20) 109.5594 calculate D2E/DX2 analytically ! ! A39 A(16,17,21) 109.8912 calculate D2E/DX2 analytically ! ! A40 A(16,17,23) 107.293 calculate D2E/DX2 analytically ! ! A41 A(20,17,21) 110.5826 calculate D2E/DX2 analytically ! ! A42 A(20,17,23) 109.5622 calculate D2E/DX2 analytically ! ! A43 A(21,17,23) 109.8904 calculate D2E/DX2 analytically ! ! A44 A(1,18,15) 107.0494 calculate D2E/DX2 analytically ! ! A45 A(1,18,22) 88.5819 calculate D2E/DX2 analytically ! ! A46 A(1,18,23) 102.2647 calculate D2E/DX2 analytically ! ! A47 A(15,18,22) 127.2481 calculate D2E/DX2 analytically ! ! A48 A(15,18,23) 108.9514 calculate D2E/DX2 analytically ! ! A49 A(22,18,23) 116.4608 calculate D2E/DX2 analytically ! ! A50 A(17,23,18) 105.8399 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 33.2862 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -161.0104 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -171.1565 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -5.4532 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) -66.0248 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,8) 99.6786 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -31.5453 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 89.2663 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -156.1609 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 172.1878 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -67.0006 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,14) 47.5722 calculate D2E/DX2 analytically ! ! D13 D(18,1,6,5) 69.5188 calculate D2E/DX2 analytically ! ! D14 D(18,1,6,12) -169.6696 calculate D2E/DX2 analytically ! ! D15 D(18,1,6,14) -55.0968 calculate D2E/DX2 analytically ! ! D16 D(2,1,18,15) 57.0907 calculate D2E/DX2 analytically ! ! D17 D(2,1,18,22) -174.1762 calculate D2E/DX2 analytically ! ! D18 D(2,1,18,23) -57.3843 calculate D2E/DX2 analytically ! ! D19 D(6,1,18,15) -64.5802 calculate D2E/DX2 analytically ! ! D20 D(6,1,18,22) 64.1529 calculate D2E/DX2 analytically ! ! D21 D(6,1,18,23) -179.0552 calculate D2E/DX2 analytically ! ! D22 D(7,1,18,15) 178.2227 calculate D2E/DX2 analytically ! ! D23 D(7,1,18,22) -53.0442 calculate D2E/DX2 analytically ! ! D24 D(7,1,18,23) 63.7477 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0032 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) 165.758 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -165.7543 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) 0.0006 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -33.2872 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 171.1557 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,15) 66.0239 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) 161.012 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 5.4549 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,15) -99.6769 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 31.5349 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 156.1502 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -89.2772 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -172.1983 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -47.583 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 66.9896 calculate D2E/DX2 analytically ! ! D41 D(15,4,5,6) -69.5294 calculate D2E/DX2 analytically ! ! D42 D(15,4,5,11) 55.0859 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,13) 169.6586 calculate D2E/DX2 analytically ! ! D44 D(3,4,15,16) 57.3755 calculate D2E/DX2 analytically ! ! D45 D(3,4,15,18) -57.1007 calculate D2E/DX2 analytically ! ! D46 D(3,4,15,19) 174.1677 calculate D2E/DX2 analytically ! ! D47 D(5,4,15,16) 179.0477 calculate D2E/DX2 analytically ! ! D48 D(5,4,15,18) 64.5715 calculate D2E/DX2 analytically ! ! D49 D(5,4,15,19) -64.1601 calculate D2E/DX2 analytically ! ! D50 D(10,4,15,16) -63.756 calculate D2E/DX2 analytically ! ! D51 D(10,4,15,18) -178.2321 calculate D2E/DX2 analytically ! ! D52 D(10,4,15,19) 53.0362 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0074 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -120.1597 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,14) 124.1859 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) -124.1705 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) 115.6625 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,14) 0.008 calculate D2E/DX2 analytically ! ! D59 D(13,5,6,1) 120.1753 calculate D2E/DX2 analytically ! ! D60 D(13,5,6,12) 0.0083 calculate D2E/DX2 analytically ! ! D61 D(13,5,6,14) -115.6462 calculate D2E/DX2 analytically ! ! D62 D(4,15,16,17) -123.7927 calculate D2E/DX2 analytically ! ! D63 D(18,15,16,17) -10.7185 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,17) 141.6245 calculate D2E/DX2 analytically ! ! D65 D(4,15,18,1) 0.0056 calculate D2E/DX2 analytically ! ! D66 D(4,15,18,22) -101.5703 calculate D2E/DX2 analytically ! ! D67 D(4,15,18,23) 109.8967 calculate D2E/DX2 analytically ! ! D68 D(16,15,18,1) -109.8864 calculate D2E/DX2 analytically ! ! D69 D(16,15,18,22) 148.5377 calculate D2E/DX2 analytically ! ! D70 D(16,15,18,23) 0.0047 calculate D2E/DX2 analytically ! ! D71 D(19,15,18,1) 101.5816 calculate D2E/DX2 analytically ! ! D72 D(19,15,18,22) 0.0057 calculate D2E/DX2 analytically ! ! D73 D(19,15,18,23) -148.5273 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,20) 136.1243 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) -102.1868 calculate D2E/DX2 analytically ! ! D76 D(15,16,17,23) 17.2579 calculate D2E/DX2 analytically ! ! D77 D(16,17,23,18) -17.2551 calculate D2E/DX2 analytically ! ! D78 D(20,17,23,18) -136.1198 calculate D2E/DX2 analytically ! ! D79 D(21,17,23,18) 102.19 calculate D2E/DX2 analytically ! ! D80 D(1,18,23,17) 123.7834 calculate D2E/DX2 analytically ! ! D81 D(15,18,23,17) 10.7113 calculate D2E/DX2 analytically ! ! D82 D(22,18,23,17) -141.6331 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107953 1.366367 0.357610 2 6 0 -0.785094 0.706121 1.528887 3 6 0 -0.784928 -0.705314 1.529356 4 6 0 -1.107567 -1.366417 0.358498 5 6 0 -2.115493 -0.779315 -0.607679 6 6 0 -2.115783 0.778346 -0.608111 7 1 0 -0.970687 2.445311 0.304707 8 1 0 -0.318281 1.246076 2.348810 9 1 0 -0.317995 -1.244610 2.349643 10 1 0 -0.970027 -2.445363 0.306328 11 1 0 -1.944220 -1.172503 -1.618807 12 1 0 -3.113093 1.139284 -0.321248 13 1 0 -3.112709 -1.140467 -0.320760 14 1 0 -1.944797 1.171034 -1.619481 15 6 0 0.716646 -0.691915 -0.871102 16 8 0 1.780658 -1.143789 -0.094116 17 6 0 2.578718 0.000507 0.173522 18 6 0 0.716429 0.691482 -0.871669 19 1 0 0.388734 -1.346808 -1.666729 20 1 0 2.876859 0.000986 1.225668 21 1 0 3.467704 0.000341 -0.481979 22 1 0 0.388239 1.345643 -1.667782 23 8 0 1.780374 1.144321 -0.095132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382771 0.000000 3 C 2.401916 1.411435 0.000000 4 C 2.732785 2.401919 1.382773 0.000000 5 C 2.559467 2.922567 2.518492 1.514630 0.000000 6 C 1.514631 2.518474 2.922531 2.559462 1.557661 7 H 1.088927 2.134911 3.385367 3.814565 3.541362 8 H 2.145444 1.087078 2.167300 3.377785 4.009116 9 H 3.377785 2.167296 1.087078 2.145441 3.491884 10 H 3.814569 3.385366 2.134907 1.088927 2.218833 11 H 3.324369 3.844578 3.387205 2.155766 1.098322 12 H 2.129084 3.005031 3.499662 3.280660 2.181347 13 H 3.280770 3.499839 3.005138 2.129094 1.098724 14 H 2.155772 3.387223 3.844627 3.324457 2.203801 15 C 3.012544 3.157480 2.831449 2.301005 2.845706 16 O 3.853442 3.555192 3.067597 2.931939 3.946718 17 C 3.935861 3.694609 3.694669 3.935911 4.822241 18 C 2.301079 2.831511 3.157536 3.012511 3.201986 19 H 3.701262 3.975469 3.464673 2.518104 2.777551 20 H 4.300758 3.741531 3.741627 4.300863 5.375277 21 H 4.848461 4.756890 4.756921 4.848457 5.638772 22 H 2.518180 3.464736 3.975480 3.701151 3.450788 23 O 2.932015 3.067750 3.555403 3.853543 4.375027 6 7 8 9 10 6 C 0.000000 7 H 2.218841 0.000000 8 H 3.491872 2.458079 0.000000 9 H 4.009078 4.268875 2.490687 0.000000 10 H 3.541364 4.890674 4.268867 2.458066 0.000000 11 H 2.203804 4.211443 4.922925 4.289336 2.505069 12 H 1.098724 2.586007 3.866728 4.541936 4.223302 13 H 2.181347 4.223420 4.542138 3.866824 2.585939 14 H 1.098320 2.505030 4.289349 4.922984 4.211560 15 C 3.202107 3.751241 3.898040 3.427705 2.702922 16 O 4.375048 4.539890 4.010597 3.222805 3.069319 17 C 4.822273 4.311908 3.830916 3.831027 4.312018 18 C 2.845774 2.702986 3.427781 3.898120 3.751214 19 H 3.451023 4.484948 4.831922 4.079358 2.635528 20 H 5.375268 4.650430 3.608409 3.608590 4.650628 21 H 5.638841 5.127969 4.888650 4.888712 5.127997 22 H 2.777562 2.635652 4.079472 4.831965 4.484832 23 O 3.946787 3.069330 3.222974 4.010870 4.540012 11 12 13 14 15 11 H 0.000000 12 H 2.897289 0.000000 13 H 1.746803 2.279752 0.000000 14 H 2.343537 1.746806 2.897193 0.000000 15 C 2.805394 4.280483 3.894617 3.333756 0.000000 16 O 4.024950 5.404888 4.898615 4.643723 1.392846 17 C 5.004534 5.825660 5.825674 5.004716 2.244548 18 C 3.333423 3.894705 4.280402 2.805587 1.383398 19 H 2.339947 4.500419 3.756902 3.433239 1.081404 20 H 5.719346 6.290325 6.290412 5.719462 3.089187 21 H 5.653040 6.680563 6.680515 5.653283 2.863382 22 H 3.432757 3.757002 4.500206 2.340060 2.212282 23 O 4.643475 4.898691 5.404945 4.025078 2.259515 16 17 18 19 20 16 O 0.000000 17 C 1.420542 0.000000 18 C 2.259512 2.244547 0.000000 19 H 2.109925 3.161931 2.212269 0.000000 20 H 2.062521 1.093572 3.089185 4.046390 0.000000 21 H 2.074993 1.104526 2.863399 3.563496 1.806974 22 H 3.257687 3.161959 1.081402 2.692451 4.046403 23 O 2.288110 1.420506 1.392857 3.257653 2.062524 21 22 23 21 H 0.000000 22 H 3.563576 0.000000 23 O 2.074951 2.109928 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102809 -1.366382 0.287072 2 6 0 0.813579 -0.705611 1.466810 3 6 0 0.813633 0.705824 1.466706 4 6 0 1.102848 1.366402 0.286853 5 6 0 2.082726 0.778750 -0.707434 6 6 0 2.082776 -0.778911 -0.707237 7 1 0 0.963933 -2.445326 0.238547 8 1 0 0.370258 -1.245160 2.299932 9 1 0 0.370361 1.245526 2.299754 10 1 0 0.964034 2.445348 0.238184 11 1 0 1.882746 1.171555 -1.713428 12 1 0 3.087808 -1.139891 -0.448782 13 1 0 3.087772 1.139861 -0.449217 14 1 0 1.882962 -1.171982 -1.713158 15 6 0 -0.755786 0.691690 -0.889951 16 8 0 -1.797142 1.144046 -0.083123 17 6 0 -2.587412 -0.000015 0.207631 18 6 0 -0.755787 -0.691708 -0.889957 19 1 0 -0.450600 1.346209 -1.694873 20 1 0 -2.855428 -0.000021 1.267852 21 1 0 -3.494730 0.000026 -0.422252 22 1 0 -0.450529 -1.346242 -1.694838 23 8 0 -1.797222 -1.144064 -0.083211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534063 0.9990706 0.9274469 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.084007301135 -2.582088191798 0.542487687148 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.084007301135 -2.582088191798 0.542487687148 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.084007301135 -2.582088191798 0.542487687148 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.084007301135 -2.582088191798 0.542487687148 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.537441855937 -1.333410938990 2.771869186843 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.537441855937 -1.333410938990 2.771869186843 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.537441855937 -1.333410938990 2.771869186843 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.537441855937 -1.333410938990 2.771869186843 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.537543340125 1.333814935200 2.771671863127 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.537543340125 1.333814935200 2.771671863127 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.537543340125 1.333814935200 2.771671863127 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.537543340125 1.333814935200 2.771671863127 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.084081277086 2.582126258067 0.542073755585 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.084081277086 2.582126258067 0.542073755585 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.084081277086 2.582126258067 0.542073755585 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.084081277086 2.582126258067 0.542073755585 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.935782032377 1.471623602091 -1.336856877928 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.935782032377 1.471623602091 -1.336856877928 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.935782032377 1.471623602091 -1.336856877928 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.935782032377 1.471623602091 -1.336856877928 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 3.935876145250 -1.471929185649 -1.336483831418 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 3.935876145250 -1.471929185649 -1.336483831418 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 3.935876145250 -1.471929185649 -1.336483831418 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 3.935876145250 -1.471929185649 -1.336483831418 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.821568515236 -4.620996602258 0.450788760055 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.821568515236 -4.620996602258 0.450788760055 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.699686594245 -2.353012164221 4.346241103795 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.699686594245 -2.353012164221 4.346241103795 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.699880395481 2.353703415278 4.345904950132 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 0.699880395481 2.353703415278 4.345904950132 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.821760100542 4.621038682631 0.450103074269 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.821760100542 4.621038682631 0.450103074269 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.557874636635 2.213918382402 -3.237908736042 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.557874636635 2.213918382402 -3.237908736042 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.835111812146 -2.154081726316 -0.848074904270 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.835111812146 -2.154081726316 -0.848074904270 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.835043070172 2.154024250892 -0.848896380704 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.835043070172 2.154024250892 -0.848896380704 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.558282065531 -2.214724068428 -3.237399772872 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.558282065531 -2.214724068428 -3.237399772872 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.428228294188 1.307104716349 -1.681764019348 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.428228294188 1.307104716349 -1.681764019348 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.428228294188 1.307104716349 -1.681764019348 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.428228294188 1.307104716349 -1.681764019348 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.396106353522 2.161934208232 -0.157080415554 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 46 SP 3 bf 123 - 126 -3.396106353522 2.161934208232 -0.157080415554 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 47 SP 1 bf 127 - 130 -3.396106353522 2.161934208232 -0.157080415554 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.396106353522 2.161934208232 -0.157080415554 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.889499768933 -0.000028360961 0.392366389625 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.889499768933 -0.000028360961 0.392366389625 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.889499768933 -0.000028360961 0.392366389625 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.889499768933 -0.000028360961 0.392366389625 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -1.428230059009 -1.307138044957 -1.681775711891 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -1.428230059009 -1.307138044957 -1.681775711891 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -1.428230059009 -1.307138044957 -1.681775711891 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -1.428230059009 -1.307138044957 -1.681775711891 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -0.851510554245 2.543966985330 -3.202846512709 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -0.851510554245 2.543966985330 -3.202846512709 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -5.395977506006 -0.000039668325 2.395892228405 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -5.395977506006 -0.000039668325 2.395892228405 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -6.604082137936 0.000048867535 -0.797939866041 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -6.604082137936 0.000048867535 -0.797939866041 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 63 S 3 bf 173 - 173 -0.851376269511 -2.544028777856 -3.202779161565 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 64 S 1 bf 174 - 174 -0.851376269511 -2.544028777856 -3.202779161565 0.1612777588D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.396256609099 -2.161967497330 -0.157246513560 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.396256609099 -2.161967497330 -0.157246513560 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.396256609099 -2.161967497330 -0.157246513560 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.396256609099 -2.161967497330 -0.157246513560 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1472507755 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_TS_b3lyp_631Gd_noeigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586539 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.79D-13 9.76D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.49D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85910 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07610 1.12045 1.12966 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31434 1.32932 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56383 1.58416 Alpha virt. eigenvalues -- 1.62901 1.64401 1.67988 1.73241 1.74685 Alpha virt. eigenvalues -- 1.75981 1.79214 1.85800 1.87091 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01314 2.01546 2.02325 2.05923 2.07781 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18126 2.18376 2.23783 Alpha virt. eigenvalues -- 2.26189 2.27819 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55043 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70150 2.75475 Alpha virt. eigenvalues -- 2.76762 2.80346 2.88868 2.89673 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01191 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 2 2S -0.00012 -0.00007 0.00008 -0.00040 0.00093 3 2PX -0.00003 -0.00003 -0.00004 0.00006 -0.00005 4 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 5 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 6 3S 0.00097 0.00037 -0.00054 0.00143 -0.00417 7 3PX 0.00007 0.00013 0.00018 -0.00077 0.00116 8 3PY 0.00040 0.00013 -0.00038 0.00028 -0.00133 9 3PZ -0.00020 -0.00025 -0.00029 -0.00005 -0.00027 10 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 11 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 13 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 14 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 15 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 16 2 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 17 2S 0.00008 0.00000 -0.00003 -0.00021 0.00032 18 2PX -0.00006 -0.00003 0.00004 0.00009 -0.00005 19 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 20 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 21 3S -0.00096 0.00010 0.00056 0.00021 -0.00042 22 3PX 0.00010 0.00001 -0.00004 -0.00015 0.00041 23 3PY -0.00029 0.00003 -0.00012 0.00018 -0.00110 24 3PZ 0.00033 0.00002 -0.00013 -0.00010 -0.00054 25 4XX 0.00008 0.00003 -0.00003 -0.00015 0.00015 26 4YY 0.00005 0.00002 -0.00001 -0.00013 0.00013 27 4ZZ 0.00003 0.00001 0.00000 -0.00014 0.00013 28 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 29 4XZ 0.00001 0.00001 -0.00002 0.00003 -0.00002 30 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 31 3 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 32 2S -0.00007 0.00003 -0.00003 -0.00021 -0.00032 33 2PX 0.00004 -0.00005 0.00004 0.00009 0.00005 34 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 35 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 36 3S 0.00093 -0.00029 0.00056 0.00021 0.00042 37 3PX -0.00009 0.00005 -0.00004 -0.00015 -0.00041 38 3PY -0.00027 0.00009 0.00012 -0.00018 -0.00110 39 3PZ -0.00030 0.00015 -0.00013 -0.00010 0.00054 40 4XX -0.00007 0.00006 -0.00003 -0.00015 -0.00015 41 4YY -0.00003 0.00004 -0.00001 -0.00013 -0.00013 42 4ZZ -0.00003 0.00003 0.00000 -0.00014 -0.00013 43 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 44 4XZ -0.00001 0.00001 -0.00002 0.00003 0.00002 45 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00001 46 4 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 47 2S 0.00008 -0.00011 0.00008 -0.00040 -0.00093 48 2PX 0.00002 -0.00005 -0.00004 0.00006 0.00005 49 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 50 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 51 3S -0.00074 0.00072 -0.00054 0.00142 0.00418 52 3PX -0.00001 0.00015 0.00018 -0.00077 -0.00117 53 3PY 0.00032 -0.00028 0.00038 -0.00027 -0.00133 54 3PZ 0.00009 -0.00031 -0.00029 -0.00005 0.00027 55 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 56 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 57 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 58 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 59 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 60 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 61 5 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 62 2S -0.00009 0.00009 -0.00005 -0.00009 -0.00007 63 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 64 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 65 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 66 3S 0.00072 -0.00064 0.00003 0.00021 -0.00052 67 3PX 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0.00057 0.00000 0.00002 -0.00006 -0.00109 177 2PX 0.00102 0.00000 0.00009 0.00000 0.00071 178 2PY 0.00016 0.00000 0.00014 -0.00004 -0.00113 179 2PZ 0.00003 0.00000 -0.00001 -0.00019 -0.00457 180 3S 0.00077 0.00001 -0.00002 -0.00220 -0.00660 181 3PX 0.00057 0.00002 0.00085 0.00067 0.00501 182 3PY 0.00048 0.00003 0.00113 -0.00045 -0.00346 183 3PZ 0.00000 0.00001 -0.00016 -0.00420 -0.01727 184 4XX -0.00002 0.00000 0.00000 0.00001 -0.00005 185 4YY 0.00001 0.00000 0.00002 0.00000 -0.00021 186 4ZZ -0.00001 0.00000 0.00000 0.00005 0.00068 187 4XY -0.00003 0.00000 0.00000 0.00001 0.00002 188 4XZ 0.00000 0.00000 0.00000 0.00006 0.00016 189 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00006 171 172 173 174 175 171 21 H 1S 0.22403 172 2S 0.12518 0.21155 173 22 H 1S 0.00000 0.00002 0.21512 174 2S 0.00002 0.00068 0.10465 0.14252 175 23 O 1S 0.00000 0.00001 0.00000 0.00013 2.07561 176 2S -0.00004 -0.00042 -0.00005 -0.00188 -0.04155 177 2PX -0.00022 -0.00591 -0.00002 -0.00014 0.00000 178 2PY -0.00003 -0.00110 -0.00001 -0.00015 0.00000 179 2PZ -0.00004 -0.00125 -0.00014 -0.00395 0.00000 180 3S -0.00132 0.00071 -0.00231 -0.01051 -0.04121 181 3PX -0.00548 -0.02470 0.00014 0.00252 0.00000 182 3PY -0.00051 -0.00360 -0.00014 -0.00045 0.00000 183 3PZ -0.00094 -0.00542 -0.00334 -0.01531 0.00000 184 4XX 0.00008 0.00050 0.00002 0.00006 -0.00054 185 4YY 0.00000 -0.00032 0.00000 0.00015 -0.00042 186 4ZZ -0.00001 -0.00031 0.00005 0.00026 -0.00043 187 4XY 0.00002 -0.00016 0.00001 0.00002 0.00000 188 4XZ 0.00001 0.00003 0.00005 0.00006 0.00000 189 4YZ 0.00000 -0.00002 0.00001 0.00004 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.61893 178 2PY 0.00000 0.00000 0.66748 179 2PZ 0.00000 0.00000 0.00000 0.74389 180 3S 0.45390 0.00000 0.00000 0.00000 0.76066 181 3PX 0.00000 0.18662 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21361 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24768 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00754 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23557 182 3PY 0.00000 0.27448 183 3PZ 0.00000 0.00000 0.33563 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70375 3 2PX 0.60227 4 2PY 0.72574 5 2PZ 0.69716 6 3S 0.58678 7 3PX 0.33969 8 3PY 0.24543 9 3PZ 0.24619 10 4XX -0.01606 11 4YY 0.01166 12 4ZZ -0.00554 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00693 16 2 C 1S 1.99196 17 2S 0.70787 18 2PX 0.60697 19 2PY 0.74878 20 2PZ 0.72128 21 3S 0.49776 22 3PX 0.40281 23 3PY 0.20001 24 3PZ 0.21534 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00312 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99196 32 2S 0.70788 33 2PX 0.60697 34 2PY 0.74878 35 2PZ 0.72129 36 3S 0.49775 37 3PX 0.40282 38 3PY 0.20002 39 3PZ 0.21532 40 4XX -0.01975 41 4YY 0.00166 42 4ZZ 0.00312 43 4XY 0.00646 44 4XZ 0.00532 45 4YZ 0.01200 46 4 C 1S 1.99262 47 2S 0.70375 48 2PX 0.60226 49 2PY 0.72573 50 2PZ 0.69718 51 3S 0.58678 52 3PX 0.33971 53 3PY 0.24543 54 3PZ 0.24618 55 4XX -0.01606 56 4YY 0.01166 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00783 60 4YZ 0.00693 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70886 64 2PY 0.68425 65 2PZ 0.71024 66 3S 0.58576 67 3PX 0.31162 68 3PY 0.27242 69 3PZ 0.30475 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00713 74 4XZ 0.00535 75 4YZ 0.00752 76 6 C 1S 1.99218 77 2S 0.68146 78 2PX 0.70886 79 2PY 0.68425 80 2PZ 0.71024 81 3S 0.58576 82 3PX 0.31162 83 3PY 0.27242 84 3PZ 0.30475 85 4XX 0.00442 86 4YY -0.00230 87 4ZZ 0.00462 88 4XY 0.00713 89 4XZ 0.00536 90 4YZ 0.00752 91 7 H 1S 0.53316 92 2S 0.34212 93 8 H 1S 0.53326 94 2S 0.34345 95 9 H 1S 0.53326 96 2S 0.34345 97 10 H 1S 0.53316 98 2S 0.34212 99 11 H 1S 0.53342 100 2S 0.33924 101 12 H 1S 0.52925 102 2S 0.32172 103 13 H 1S 0.52925 104 2S 0.32172 105 14 H 1S 0.53342 106 2S 0.33924 107 15 C 1S 1.99220 108 2S 0.70368 109 2PX 0.60644 110 2PY 0.75457 111 2PZ 0.64392 112 3S 0.48906 113 3PX 0.27372 114 3PY 0.17607 115 3PZ 0.24779 116 4XX -0.00674 117 4YY 0.00492 118 4ZZ -0.00147 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 O 1S 1.99235 123 2S 0.89849 124 2PX 0.90463 125 2PY 0.96623 126 2PZ 1.04401 127 3S 1.01131 128 3PX 0.48634 129 3PY 0.56110 130 3PZ 0.60065 131 4XX 0.00298 132 4YY -0.00142 133 4ZZ -0.00756 134 4XY 0.00877 135 4XZ 0.00462 136 4YZ 0.00584 137 17 C 1S 1.99194 138 2S 0.71161 139 2PX 0.67634 140 2PY 0.53363 141 2PZ 0.77480 142 3S 0.44897 143 3PX 0.18882 144 3PY 0.10122 145 3PZ 0.28843 146 4XX 0.00762 147 4YY 0.00402 148 4ZZ 0.01051 149 4XY 0.02512 150 4XZ 0.01632 151 4YZ 0.01271 152 18 C 1S 1.99220 153 2S 0.70368 154 2PX 0.60644 155 2PY 0.75457 156 2PZ 0.64392 157 3S 0.48906 158 3PX 0.27371 159 3PY 0.17607 160 3PZ 0.24781 161 4XX -0.00673 162 4YY 0.00492 163 4ZZ -0.00147 164 4XY 0.01211 165 4XZ 0.01183 166 4YZ 0.01347 167 19 H 1S 0.52886 168 2S 0.31107 169 20 H 1S 0.54105 170 2S 0.30638 171 21 H 1S 0.54065 172 2S 0.33333 173 22 H 1S 0.52886 174 2S 0.31107 175 23 O 1S 1.99235 176 2S 0.89848 177 2PX 0.90463 178 2PY 0.96623 179 2PZ 1.04403 180 3S 1.01130 181 3PX 0.48633 182 3PY 0.56109 183 3PZ 0.60066 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996743 0.567561 -0.040454 -0.023077 -0.035090 0.371237 2 C 0.567561 4.863751 0.513838 -0.040451 -0.030119 -0.024796 3 C -0.040454 0.513838 4.863745 0.567561 -0.024796 -0.030116 4 C -0.023077 -0.040451 0.567561 4.996748 0.371239 -0.035092 5 C -0.035090 -0.030119 -0.024796 0.371239 5.075088 0.329148 6 C 0.371237 -0.024796 -0.030116 -0.035092 0.329148 5.075080 7 H 0.361728 -0.038391 0.007059 0.000197 0.005215 -0.053191 8 H -0.049077 0.366954 -0.050071 0.005863 -0.000116 0.005622 9 H 0.005863 -0.050071 0.366954 -0.049076 0.005622 -0.000116 10 H 0.000197 0.007059 -0.038390 0.361727 -0.053192 0.005215 11 H 0.001628 0.000899 0.003489 -0.037711 0.356908 -0.028744 12 H -0.034291 -0.005807 0.001828 0.002205 -0.035155 0.368641 13 H 0.002206 0.001827 -0.005805 -0.034288 0.368640 -0.035154 14 H -0.037706 0.003490 0.000899 0.001630 -0.028745 0.356913 15 C -0.005097 -0.027138 -0.014281 0.108685 -0.016332 -0.008677 16 O -0.000064 0.002495 0.001626 -0.020447 0.000367 0.000172 17 C 0.001061 0.002093 0.002093 0.001062 0.000003 0.000003 18 C 0.108676 -0.014273 -0.027139 -0.005100 -0.008677 -0.016329 19 H 0.001566 0.001155 -0.000242 -0.025387 -0.002067 0.000177 20 H 0.000223 -0.000027 -0.000027 0.000223 -0.000003 -0.000003 21 H -0.000104 0.000173 0.000173 -0.000104 0.000003 0.000003 22 H -0.025382 -0.000242 0.001155 0.001566 0.000177 -0.002064 23 O -0.020443 0.001624 0.002494 -0.000063 0.000172 0.000367 7 8 9 10 11 12 1 C 0.361728 -0.049077 0.005863 0.000197 0.001628 -0.034291 2 C -0.038391 0.366954 -0.050071 0.007059 0.000899 -0.005807 3 C 0.007059 -0.050071 0.366954 -0.038390 0.003489 0.001828 4 C 0.000197 0.005863 -0.049076 0.361727 -0.037711 0.002205 5 C 0.005215 -0.000116 0.005622 -0.053192 0.356908 -0.035155 6 C -0.053191 0.005622 -0.000116 0.005215 -0.028744 0.368641 7 H 0.610156 -0.007911 -0.000146 -0.000003 -0.000165 -0.000542 8 H -0.007911 0.612039 -0.007056 -0.000146 0.000016 -0.000064 9 H -0.000146 -0.007056 0.612037 -0.007911 -0.000185 -0.000002 10 H -0.000003 -0.000146 -0.007911 0.610158 -0.001210 -0.000109 11 H -0.000165 0.000016 -0.000185 -0.001210 0.625254 0.004712 12 H -0.000542 -0.000064 -0.000002 -0.000109 0.004712 0.601474 13 H -0.000109 -0.000002 -0.000064 -0.000543 -0.043451 -0.010679 14 H -0.001212 -0.000185 0.000016 -0.000165 -0.011487 -0.043449 15 C 0.000944 0.000247 0.000046 -0.008926 -0.005289 0.000388 16 O -0.000014 -0.000013 0.000455 0.000694 0.000142 -0.000001 17 C -0.000074 0.000109 0.000109 -0.000074 -0.000011 0.000000 18 C -0.008925 0.000047 0.000247 0.000944 0.000464 0.002106 19 H -0.000045 0.000012 -0.000105 0.000007 0.007914 0.000014 20 H 0.000003 0.000088 0.000088 0.000003 -0.000001 0.000000 21 H 0.000000 0.000002 0.000002 0.000000 0.000001 0.000000 22 H 0.000007 -0.000105 0.000012 -0.000045 -0.000511 -0.000275 23 O 0.000695 0.000454 -0.000013 -0.000014 -0.000004 -0.000024 13 14 15 16 17 18 1 C 0.002206 -0.037706 -0.005097 -0.000064 0.001061 0.108676 2 C 0.001827 0.003490 -0.027138 0.002495 0.002093 -0.014273 3 C -0.005805 0.000899 -0.014281 0.001626 0.002093 -0.027139 4 C -0.034288 0.001630 0.108685 -0.020447 0.001062 -0.005100 5 C 0.368640 -0.028745 -0.016332 0.000367 0.000003 -0.008677 6 C -0.035154 0.356913 -0.008677 0.000172 0.000003 -0.016329 7 H -0.000109 -0.001212 0.000944 -0.000014 -0.000074 -0.008925 8 H -0.000002 -0.000185 0.000247 -0.000013 0.000109 0.000047 9 H -0.000064 0.000016 0.000046 0.000455 0.000109 0.000247 10 H -0.000543 -0.000165 -0.008926 0.000694 -0.000074 0.000944 11 H -0.043451 -0.011487 -0.005289 0.000142 -0.000011 0.000464 12 H -0.010679 -0.043449 0.000388 -0.000001 0.000000 0.002106 13 H 0.601476 0.004711 0.002106 -0.000024 0.000000 0.000388 14 H 0.004711 0.625242 0.000464 -0.000004 -0.000011 -0.005288 15 C 0.002106 0.000464 4.925812 0.232650 -0.062512 0.511391 16 O -0.000024 -0.000004 0.232650 8.198869 0.265664 -0.040895 17 C 0.000000 -0.000011 -0.062512 0.265664 4.653390 -0.062513 18 C 0.000388 -0.005288 0.511391 -0.040895 -0.062513 4.925795 19 H -0.000275 -0.000510 0.363414 -0.034865 0.005511 -0.045551 20 H 0.000000 -0.000001 0.005086 -0.034087 0.370047 0.005084 21 H 0.000000 0.000001 0.005052 -0.050461 0.344927 0.005054 22 H 0.000014 0.007910 -0.045548 0.002095 0.005512 0.363413 23 O -0.000001 0.000142 -0.040896 -0.046010 0.265674 0.232661 19 20 21 22 23 1 C 0.001566 0.000223 -0.000104 -0.025382 -0.020443 2 C 0.001155 -0.000027 0.000173 -0.000242 0.001624 3 C -0.000242 -0.000027 0.000173 0.001155 0.002494 4 C -0.025387 0.000223 -0.000104 0.001566 -0.000063 5 C -0.002067 -0.000003 0.000003 0.000177 0.000172 6 C 0.000177 -0.000003 0.000003 -0.002064 0.000367 7 H -0.000045 0.000003 0.000000 0.000007 0.000695 8 H 0.000012 0.000088 0.000002 -0.000105 0.000454 9 H -0.000105 0.000088 0.000002 0.000012 -0.000013 10 H 0.000007 0.000003 0.000000 -0.000045 -0.000014 11 H 0.007914 -0.000001 0.000001 -0.000511 -0.000004 12 H 0.000014 0.000000 0.000000 -0.000275 -0.000024 13 H -0.000275 0.000000 0.000000 0.000014 -0.000001 14 H -0.000510 -0.000001 0.000001 0.007910 0.000142 15 C 0.363414 0.005086 0.005052 -0.045548 -0.040896 16 O -0.034865 -0.034087 -0.050461 0.002095 -0.046010 17 C 0.005511 0.370047 0.344927 0.005512 0.265674 18 C -0.045551 0.005084 0.005054 0.363413 0.232661 19 H 0.566948 -0.000316 0.000721 -0.000242 0.002095 20 H -0.000316 0.603100 -0.067654 -0.000316 -0.034087 21 H 0.000721 -0.067654 0.685940 0.000721 -0.050469 22 H -0.000242 -0.000316 0.000721 0.566941 -0.034866 23 O 0.002095 -0.034087 -0.050469 -0.034866 8.198849 Mulliken charges: 1 1 C -0.147906 2 C -0.101604 3 C -0.101593 4 C -0.147909 5 C -0.278292 6 C -0.278297 7 H 0.124723 8 H 0.123296 9 H 0.123296 10 H 0.124723 11 H 0.127343 12 H 0.149028 13 H 0.149025 14 H 0.127346 15 C 0.078410 16 O -0.478344 17 C 0.207933 18 C 0.078420 19 H 0.160072 20 H 0.152574 21 H 0.126022 22 H 0.160072 23 O -0.478336 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023183 2 C 0.021691 3 C 0.021702 4 C -0.023186 5 C -0.001924 6 C -0.001923 15 C 0.238482 16 O -0.478344 17 C 0.486529 18 C 0.238491 23 O -0.478336 APT charges: 1 1 C 0.096366 2 C -0.068055 3 C -0.068058 4 C 0.096371 5 C 0.094288 6 C 0.094285 7 H -0.023347 8 H 0.007983 9 H 0.007985 10 H -0.023349 11 H -0.045916 12 H -0.051919 13 H -0.051918 14 H -0.045912 15 C 0.311541 16 O -0.647121 17 C 0.812936 18 C 0.311581 19 H 0.010281 20 H -0.052759 21 H -0.128392 22 H 0.010289 23 O -0.647160 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073019 2 C -0.060073 3 C -0.060073 4 C 0.073022 5 C -0.003546 6 C -0.003546 15 C 0.321822 16 O -0.647121 17 C 0.631785 18 C 0.321870 23 O -0.647160 Electronic spatial extent (au): = 1485.1502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0001 Z= -1.0839 Tot= 1.0913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5581 YY= -66.3032 ZZ= -62.1438 XY= -0.0002 XZ= -2.8248 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4436 YY= -2.3015 ZZ= 1.8579 XY= -0.0002 XZ= -2.8248 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7678 YYY= 0.0000 ZZZ= -0.9052 XYY= 4.0791 XXY= 0.0001 XXZ= 0.4505 XZZ= -11.0206 YZZ= -0.0001 YYZ= -2.8065 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8765 YYYY= -453.5203 ZZZZ= -374.8250 XXXY= -0.0007 XXXZ= -18.8552 YYYX= 0.0002 YYYZ= 0.0003 ZZZX= -10.3954 ZZZY= 0.0015 XXYY= -281.2176 XXZZ= -255.2249 YYZZ= -134.5012 XXYZ= -0.0017 YYXZ= -1.1871 ZZXY= -0.0004 N-N= 6.491472507755D+02 E-N=-2.463402213983D+03 KE= 4.958692947286D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168152 29.026210 2 O -19.168147 29.026409 3 O -10.286022 15.888300 4 O -10.237379 15.880866 5 O -10.236772 15.892190 6 O -10.185784 15.881677 7 O -10.185614 15.887772 8 O -10.184997 15.891299 9 O -10.184982 15.885116 10 O -10.169177 15.876564 11 O -10.168688 15.886139 12 O -1.102114 2.290478 13 O -1.006410 2.783783 14 O -0.830583 1.393775 15 O -0.761103 1.732924 16 O -0.735992 1.473514 17 O -0.729958 1.511906 18 O -0.641463 1.871429 19 O -0.607855 1.697231 20 O -0.606735 1.504672 21 O -0.585295 1.405903 22 O -0.528812 1.344186 23 O -0.500667 1.235612 24 O -0.494693 0.988555 25 O -0.470844 1.372456 26 O -0.453097 1.129800 27 O -0.451442 1.558019 28 O -0.439880 1.455814 29 O -0.408474 1.373781 30 O -0.397517 1.222875 31 O -0.388484 1.335313 32 O -0.379535 1.737899 33 O -0.362679 1.576991 34 O -0.351209 2.030885 35 O -0.345829 1.372169 36 O -0.328512 2.080241 37 O -0.322522 1.474356 38 O -0.317248 1.376125 39 O -0.274651 1.485646 40 O -0.196481 1.364456 41 O -0.190510 1.731314 42 V -0.004620 1.485937 43 V 0.015435 1.609510 44 V 0.081001 0.915245 45 V 0.109308 1.687715 46 V 0.112676 1.183745 47 V 0.119646 0.934070 48 V 0.130579 1.027785 49 V 0.133836 1.168606 50 V 0.145658 1.769727 51 V 0.154507 1.476218 52 V 0.169647 1.340456 53 V 0.171654 1.165818 54 V 0.175190 1.480900 55 V 0.180019 1.674067 56 V 0.197236 1.279984 57 V 0.202997 1.210202 58 V 0.212503 2.247387 59 V 0.242898 1.377301 60 V 0.243186 1.426406 61 V 0.247894 1.298373 62 V 0.305769 1.659866 63 V 0.317430 1.461578 64 V 0.328676 1.784291 65 V 0.375845 2.420594 66 V 0.435525 1.974856 67 V 0.470779 1.836051 68 V 0.482679 1.849540 69 V 0.487317 1.723845 70 V 0.505734 1.943468 71 V 0.530407 2.089750 72 V 0.534091 2.108190 73 V 0.546820 2.682760 74 V 0.570173 2.010609 75 V 0.573647 2.105132 76 V 0.582502 1.892846 77 V 0.582921 2.333261 78 V 0.605969 2.037496 79 V 0.626448 1.941509 80 V 0.646685 2.544750 81 V 0.651716 2.585753 82 V 0.680284 2.396489 83 V 0.691776 2.207510 84 V 0.725478 2.419972 85 V 0.738150 2.502930 86 V 0.747122 2.102239 87 V 0.763058 2.595363 88 V 0.804861 2.689978 89 V 0.813037 2.493422 90 V 0.824735 2.636135 91 V 0.835676 2.550313 92 V 0.847808 2.543740 93 V 0.849115 2.717502 94 V 0.859103 2.467591 95 V 0.866605 2.758923 96 V 0.882288 2.477091 97 V 0.888054 2.763390 98 V 0.891083 2.716573 99 V 0.897248 2.421032 100 V 0.904016 2.640469 101 V 0.919502 2.645866 102 V 0.950545 2.581713 103 V 0.962276 2.723171 104 V 0.973367 2.502739 105 V 0.985609 2.701560 106 V 1.011364 2.627033 107 V 1.053436 2.444103 108 V 1.076098 2.863470 109 V 1.120450 2.670231 110 V 1.129664 2.448876 111 V 1.140317 2.491351 112 V 1.148096 2.912367 113 V 1.199618 2.731696 114 V 1.202986 2.410001 115 V 1.251515 2.443014 116 V 1.289971 2.614165 117 V 1.314341 3.088606 118 V 1.329318 2.513752 119 V 1.399924 2.550919 120 V 1.415038 2.593802 121 V 1.441404 2.613787 122 V 1.462980 2.614754 123 V 1.486732 2.665629 124 V 1.533142 2.751282 125 V 1.563832 2.815606 126 V 1.584159 2.784680 127 V 1.629008 2.826475 128 V 1.644011 2.794651 129 V 1.679882 2.875153 130 V 1.732415 2.883835 131 V 1.746847 2.873355 132 V 1.759806 3.108715 133 V 1.792145 3.008166 134 V 1.857996 3.081154 135 V 1.870906 3.167616 136 V 1.893803 3.375237 137 V 1.898641 3.266084 138 V 1.944174 3.272855 139 V 1.961285 3.454039 140 V 1.963132 3.439807 141 V 1.988868 3.731336 142 V 2.013145 3.677637 143 V 2.015459 3.676276 144 V 2.023246 3.500472 145 V 2.059234 3.569063 146 V 2.077814 3.498396 147 V 2.098819 3.469780 148 V 2.113568 3.535437 149 V 2.181261 3.674369 150 V 2.183756 3.631624 151 V 2.237835 3.551390 152 V 2.261891 3.625885 153 V 2.278192 3.580830 154 V 2.279616 3.533962 155 V 2.316279 3.724475 156 V 2.318615 3.591508 157 V 2.372394 3.754117 158 V 2.414591 3.847200 159 V 2.448603 3.809383 160 V 2.459892 3.794928 161 V 2.464070 3.874446 162 V 2.482334 3.840187 163 V 2.510888 4.035300 164 V 2.550431 3.953368 165 V 2.590779 4.382888 166 V 2.633659 4.414806 167 V 2.648742 4.252934 168 V 2.674130 4.230542 169 V 2.691908 4.389546 170 V 2.701504 4.314854 171 V 2.754746 4.306781 172 V 2.767618 4.287669 173 V 2.803455 4.638511 174 V 2.888678 4.501875 175 V 2.896731 4.660052 176 V 2.943394 4.756896 177 V 3.132755 4.935446 178 V 3.137586 4.878551 179 V 4.011909 10.923943 180 V 4.124308 10.774101 181 V 4.127733 10.127367 182 V 4.223128 10.317936 183 V 4.288350 10.231807 184 V 4.360763 10.435622 185 V 4.379910 10.329725 186 V 4.448625 10.394571 187 V 4.509004 10.502709 188 V 4.603259 10.567487 189 V 4.870954 11.529661 Total kinetic energy from orbitals= 4.958692947286D+02 Exact polarizability: 113.354 0.000 96.187 1.769 0.000 95.221 Approx polarizability: 162.474 0.003 176.001 16.889 0.001 166.127 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9273 -6.3985 -4.7054 -4.6186 -0.0013 -0.0010 Low frequencies --- -0.0008 65.8741 111.0374 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1850816 6.7621034 5.4609196 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9273 65.8637 111.0367 Red. masses -- 7.0576 3.4205 2.2867 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5116 0.3408 1.2893 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 0.03 0.00 0.01 2 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 0.07 0.00 0.02 3 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 0.07 0.00 0.02 4 6 0.28 0.09 0.21 -0.12 -0.04 0.03 0.03 0.00 0.01 5 6 0.00 0.00 0.01 0.02 0.07 0.11 -0.02 0.00 -0.04 6 6 0.00 0.00 0.01 -0.02 0.07 -0.11 -0.02 0.00 -0.04 7 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 0.03 0.00 0.02 8 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 0.11 0.00 0.04 9 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 0.11 0.00 0.04 10 1 0.13 0.06 0.10 -0.21 -0.05 0.05 0.03 0.00 0.02 11 1 -0.11 0.01 0.03 0.20 0.21 0.13 -0.06 0.00 -0.03 12 1 0.06 0.02 -0.15 0.01 0.01 -0.33 -0.01 0.00 -0.08 13 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 -0.01 0.00 -0.08 14 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 -0.06 0.00 -0.03 15 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 0.06 16 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 -0.01 0.08 17 6 -0.02 0.00 0.02 0.00 0.11 0.00 -0.13 0.00 -0.24 18 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 0.06 19 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 0.06 20 1 -0.03 0.00 0.01 0.00 0.26 0.00 -0.55 0.00 -0.35 21 1 -0.01 0.00 -0.01 0.00 0.03 0.00 0.13 0.00 -0.62 22 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 0.06 23 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 0.01 0.08 4 5 6 A A A Frequencies -- 131.8497 162.6244 167.5862 Red. masses -- 4.4017 2.6032 4.6607 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0365 1.0817 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 2 6 0.08 -0.04 0.04 0.04 0.09 0.03 0.22 0.00 0.13 3 6 -0.08 -0.04 -0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 4 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 5 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 6 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 7 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 8 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 9 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 10 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 11 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 12 1 0.20 0.18 0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 13 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 14 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 15 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 16 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 17 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 18 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 19 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 20 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 21 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 22 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 23 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 7 8 9 A A A Frequencies -- 232.5617 264.5651 391.1393 Red. masses -- 4.1729 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 2 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 3 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 4 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 5 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 6 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 7 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 8 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 9 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 10 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 11 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 12 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 0.02 0.30 13 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 14 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 15 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 16 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 17 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 18 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 19 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 20 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 21 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 22 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 23 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 10 11 12 A A A Frequencies -- 527.5232 549.2876 582.5709 Red. masses -- 3.2831 5.4810 3.8356 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0237 0.0082 1.1348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 -0.07 0.03 -0.04 2 6 0.23 -0.03 0.08 0.07 0.18 -0.20 0.12 0.03 0.02 3 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 -0.12 0.03 -0.02 4 6 0.09 0.02 0.05 -0.08 0.06 0.16 0.07 0.03 0.04 5 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 0.03 -0.01 0.00 6 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 -0.03 -0.01 0.00 7 1 0.04 0.00 0.02 -0.09 0.07 0.09 -0.04 0.03 0.02 8 1 0.52 -0.08 0.21 0.04 0.02 -0.31 0.28 0.00 0.09 9 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 -0.28 0.00 -0.09 10 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 0.04 0.03 -0.02 11 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 -0.10 -0.03 0.01 12 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 -0.06 -0.02 0.16 13 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 0.06 -0.02 -0.16 14 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 0.10 -0.03 -0.01 15 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 0.20 -0.01 0.22 16 8 0.03 0.01 0.05 0.02 -0.01 0.01 -0.04 -0.01 -0.09 17 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 18 6 0.12 0.01 0.10 0.01 -0.02 0.02 -0.20 -0.01 -0.22 19 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 0.36 0.05 0.34 20 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 21 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 22 1 0.05 0.05 0.03 0.01 -0.04 0.03 -0.36 0.05 -0.34 23 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 0.04 -0.01 0.09 13 14 15 A A A Frequencies -- 597.3784 700.9935 744.6276 Red. masses -- 5.4916 1.1696 6.5806 Frc consts -- 1.1546 0.3386 2.1498 IR Inten -- 2.4058 19.8441 1.5303 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 2 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 3 6 -0.08 -0.03 0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 4 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 -0.01 0.00 5 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 6 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 0.01 -0.01 7 1 0.08 0.31 -0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 8 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 9 1 -0.04 0.22 0.08 0.37 0.04 0.18 0.20 0.05 0.09 10 1 0.08 -0.31 -0.01 0.40 0.10 0.21 0.17 0.02 0.07 11 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 12 1 0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 0.06 13 1 0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 14 1 -0.08 -0.04 -0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 15 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 16 8 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 17 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 18 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 19 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 0.01 -0.27 -0.12 20 1 -0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 21 1 0.00 0.00 -0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 22 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 0.01 0.27 -0.12 23 8 0.00 0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 781.1985 817.5854 818.3747 Red. masses -- 1.1467 1.6026 1.5537 Frc consts -- 0.4123 0.6312 0.6131 IR Inten -- 15.4385 0.9708 26.6019 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 0.03 0.06 0.02 -0.01 0.00 -0.01 2 6 0.04 0.00 0.02 0.07 -0.04 0.08 0.01 0.00 -0.03 3 6 0.04 0.00 0.02 -0.07 -0.04 -0.08 -0.01 0.00 0.03 4 6 0.01 0.04 0.01 -0.03 0.06 -0.02 0.01 0.00 0.01 5 6 0.02 0.02 0.03 -0.06 -0.02 0.00 0.04 0.00 -0.01 6 6 0.02 -0.02 0.03 0.06 -0.02 0.00 -0.04 0.00 0.01 7 1 -0.12 -0.02 -0.03 -0.49 0.14 -0.29 -0.02 0.00 -0.02 8 1 -0.27 0.08 -0.09 -0.28 0.01 -0.07 0.13 -0.05 0.00 9 1 -0.27 -0.08 -0.09 0.28 0.01 0.07 -0.13 -0.05 0.00 10 1 -0.12 0.02 -0.03 0.49 0.14 0.29 0.02 0.00 0.02 11 1 -0.19 -0.10 0.02 0.10 -0.02 -0.04 -0.06 -0.02 0.00 12 1 0.05 -0.10 -0.20 0.10 -0.01 -0.15 -0.07 -0.02 0.11 13 1 0.05 0.10 -0.20 -0.10 -0.01 0.15 0.07 -0.02 -0.11 14 1 -0.19 0.10 0.02 -0.10 -0.02 0.04 0.06 -0.02 0.00 15 6 0.01 0.02 0.00 0.02 0.04 -0.01 0.12 0.07 -0.03 16 8 0.00 0.01 0.00 0.03 -0.03 -0.02 -0.01 -0.03 0.01 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 6 0.01 -0.02 0.00 -0.02 0.04 0.01 -0.12 0.07 0.03 19 1 -0.38 -0.18 -0.33 0.00 0.02 -0.04 -0.40 -0.20 -0.48 20 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 21 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 22 1 -0.38 0.18 -0.33 0.01 0.02 0.04 0.40 -0.20 0.48 23 8 0.00 -0.01 0.00 -0.03 -0.03 0.02 0.01 -0.03 -0.01 19 20 21 A A A Frequencies -- 837.5991 849.3884 866.8470 Red. masses -- 1.9909 1.6200 3.8479 Frc consts -- 0.8230 0.6886 1.7036 IR Inten -- 0.6363 1.7942 11.9650 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 2 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 3 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 4 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 5 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 6 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 7 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 8 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 9 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 10 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 11 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 12 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 13 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 14 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 15 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 18 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 19 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 21 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 22 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 22 23 24 A A A Frequencies -- 925.8619 961.4551 961.7338 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6566 0.1788 0.7976 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.02 0.10 0.00 2 6 0.02 -0.04 -0.05 0.05 0.02 0.01 -0.12 -0.04 0.03 3 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.12 -0.04 -0.03 4 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.02 0.10 0.00 5 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 -0.07 -0.04 0.01 6 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 0.07 -0.04 -0.01 7 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.05 0.11 -0.11 8 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.14 0.53 -0.12 0.32 9 1 0.10 -0.23 0.24 -0.31 -0.09 -0.14 -0.53 -0.12 -0.32 10 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.04 0.11 0.11 11 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 12 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 13 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.07 0.11 14 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 15 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 16 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 17 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 18 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 19 1 0.05 0.03 0.06 0.09 0.16 0.12 -0.03 -0.01 0.01 20 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 21 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 22 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 0.00 -0.01 23 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 972.1189 1008.1348 1016.8903 Red. masses -- 3.5434 1.7772 5.8219 Frc consts -- 1.9729 1.0642 3.5470 IR Inten -- 62.0209 6.3570 2.3042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 2 6 0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 -0.04 0.03 3 6 -0.02 0.02 0.02 0.00 0.06 0.10 0.01 0.04 0.03 4 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 5 6 0.03 0.02 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.01 6 6 -0.03 0.02 0.01 -0.06 0.03 0.06 0.02 0.03 -0.01 7 1 -0.07 -0.03 0.00 -0.51 0.01 -0.25 0.12 -0.05 -0.04 8 1 0.01 0.02 -0.02 0.33 -0.04 0.01 -0.08 -0.05 -0.02 9 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 -0.08 0.05 -0.02 10 1 0.07 -0.03 0.00 0.51 0.01 0.25 0.12 0.05 -0.04 11 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 12 1 -0.02 0.03 0.02 -0.05 0.05 0.05 -0.01 -0.04 0.02 13 1 0.02 0.03 -0.02 0.05 0.05 -0.05 -0.01 0.04 0.02 14 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 15 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 16 8 -0.06 -0.17 -0.02 0.01 0.02 0.00 0.00 -0.18 -0.07 17 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 -0.14 18 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 19 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 20 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 -0.16 21 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.42 0.00 -0.20 22 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 23 8 0.06 -0.17 0.02 -0.01 0.02 0.00 0.00 0.18 -0.07 28 29 30 A A A Frequencies -- 1024.9481 1051.8555 1072.3489 Red. masses -- 2.8538 2.0157 1.8902 Frc consts -- 1.7663 1.3140 1.2806 IR Inten -- 4.6112 5.3944 82.5690 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 0.04 0.08 0.04 0.04 0.04 -0.01 0.01 2 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 -0.01 0.03 -0.01 3 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 -0.01 -0.03 -0.01 4 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 0.04 0.01 0.01 5 6 -0.03 0.15 0.05 0.10 -0.01 0.14 -0.01 -0.01 0.01 6 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 -0.01 0.01 0.01 7 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 -0.13 0.02 -0.06 8 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 0.03 0.10 0.05 9 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 0.03 -0.10 0.05 10 1 -0.19 -0.16 0.33 0.12 0.07 0.08 -0.13 -0.02 -0.06 11 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 -0.02 0.05 0.04 12 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 0.05 0.14 -0.04 13 1 -0.04 0.18 0.05 0.21 0.05 -0.40 0.05 -0.14 -0.04 14 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 -0.02 -0.05 0.04 15 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 0.06 0.10 -0.05 16 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 -0.09 0.00 0.03 17 6 0.03 0.00 -0.02 0.00 -0.01 0.00 0.13 0.00 -0.01 18 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 0.06 -0.10 -0.05 19 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 -0.27 0.52 0.16 20 1 0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 21 1 0.03 0.00 -0.01 0.00 0.04 0.00 0.20 0.00 -0.11 22 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 -0.27 -0.52 0.16 23 8 0.01 0.02 -0.01 -0.01 0.00 0.01 -0.09 0.00 0.03 31 32 33 A A A Frequencies -- 1080.2306 1111.3740 1163.9589 Red. masses -- 3.0197 1.7462 1.5057 Frc consts -- 2.0761 1.2708 1.2019 IR Inten -- 1.4115 4.7894 9.4333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 2 6 0.01 0.00 -0.01 0.01 0.10 -0.04 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 0.01 -0.10 -0.04 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 5 6 0.00 0.00 -0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.02 0.03 0.11 -0.04 0.00 0.00 0.00 7 1 -0.02 -0.01 0.02 -0.19 0.02 0.24 -0.01 0.00 0.05 8 1 0.02 -0.02 -0.03 -0.04 0.46 0.16 0.00 -0.03 -0.02 9 1 -0.02 -0.02 0.03 -0.04 -0.46 0.16 0.00 0.03 -0.02 10 1 0.02 -0.01 -0.02 -0.19 -0.02 0.24 -0.01 0.00 0.05 11 1 0.03 0.03 -0.01 0.11 -0.18 -0.08 0.02 -0.04 -0.02 12 1 0.01 -0.03 -0.05 0.08 0.24 -0.07 -0.01 -0.02 0.01 13 1 -0.01 -0.03 0.05 0.08 -0.24 -0.07 -0.01 0.02 0.01 14 1 -0.03 0.03 0.01 0.11 0.18 -0.08 0.02 0.04 -0.02 15 6 -0.13 0.00 0.18 -0.02 -0.01 0.01 0.02 -0.03 -0.01 16 8 0.12 0.05 -0.09 0.01 0.00 0.00 -0.03 -0.02 -0.04 17 6 0.00 -0.14 0.00 -0.01 0.00 0.00 0.04 0.00 0.18 18 6 0.13 0.00 -0.18 -0.02 0.01 0.01 0.02 0.03 -0.01 19 1 -0.60 -0.07 -0.07 0.05 -0.08 -0.02 0.07 -0.13 -0.07 20 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 0.01 21 1 0.00 0.28 0.00 -0.03 0.00 0.02 0.46 0.00 -0.42 22 1 0.60 -0.07 0.07 0.05 0.08 -0.02 0.07 0.13 -0.07 23 8 -0.12 0.05 0.09 0.01 0.00 0.00 -0.03 0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6622 1191.3269 1198.8721 Red. masses -- 1.1785 1.1627 1.9794 Frc consts -- 0.9794 0.9723 1.6762 IR Inten -- 65.1051 0.0072 235.9066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.02 0.04 0.06 0.01 0.00 0.00 2 6 -0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 3 6 -0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 4 6 0.00 0.00 -0.02 0.02 0.04 -0.06 0.01 0.00 0.00 5 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 0.22 -0.02 -0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 8 1 -0.06 0.37 0.22 0.06 -0.36 -0.21 0.03 -0.21 -0.12 9 1 -0.06 -0.37 0.22 -0.06 -0.36 0.21 0.03 0.21 -0.12 10 1 0.22 0.02 -0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 11 1 -0.14 0.28 0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 12 1 0.03 0.01 -0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 13 1 0.03 -0.01 -0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 14 1 -0.14 -0.28 0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 15 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.06 0.04 0.06 16 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 -0.08 17 6 -0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 0.06 18 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 19 1 -0.03 0.06 0.07 0.03 0.00 0.01 -0.37 0.35 0.20 20 1 -0.12 0.00 0.02 0.00 0.01 0.00 -0.17 0.00 0.04 21 1 0.03 0.00 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.05 22 1 -0.03 -0.06 0.07 -0.03 0.00 -0.01 -0.37 -0.35 0.20 23 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 37 38 39 A A A Frequencies -- 1212.5537 1233.9260 1290.5953 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3202 4.8093 3.6961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 -0.02 0.00 -0.01 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 -0.04 0.01 -0.03 0.02 0.00 0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 0.00 0.03 6 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 0.00 -0.03 7 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 -0.01 -0.01 8 1 0.00 0.01 0.00 0.02 -0.17 -0.09 0.01 0.02 0.01 9 1 0.00 0.01 0.00 0.02 0.17 -0.09 -0.01 0.02 -0.01 10 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 -0.01 0.01 11 1 0.00 0.00 0.00 -0.15 0.22 0.15 0.09 -0.42 -0.14 12 1 0.00 0.00 0.00 0.25 0.43 -0.28 0.16 0.48 -0.15 13 1 0.00 0.00 0.00 0.25 -0.43 -0.28 -0.16 0.48 0.15 14 1 0.00 0.00 0.00 -0.15 -0.22 0.15 -0.09 -0.42 0.14 15 6 -0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 0.01 0.01 16 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 0.01 -0.01 19 1 0.03 -0.08 -0.02 0.11 -0.06 -0.01 0.03 -0.06 -0.04 20 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 21 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 22 1 -0.03 -0.08 0.02 0.11 0.06 -0.01 -0.03 -0.06 0.04 23 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0154 1324.0184 1370.2917 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5261 9.8611 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 2 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 3 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 4 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 5 6 0.00 0.00 -0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 6 6 0.00 0.00 0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 7 1 0.00 0.00 0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 8 1 0.00 0.01 0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 9 1 0.00 0.01 -0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 10 1 0.00 0.00 -0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 11 1 0.00 0.07 0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 12 1 -0.02 -0.06 0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 13 1 0.02 -0.06 -0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 14 1 0.00 0.07 -0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 15 6 -0.06 0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 16 8 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.06 0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 19 1 0.36 -0.46 -0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 20 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 0.00 0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 1 -0.36 -0.46 0.22 0.14 0.07 -0.02 0.01 0.00 0.00 23 8 0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1404 1459.6530 1461.2642 Red. masses -- 1.5824 1.3464 2.8436 Frc consts -- 1.8408 1.6901 3.5775 IR Inten -- 2.7883 5.4402 58.7663 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 -0.05 2 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 0.05 3 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 0.05 4 6 -0.06 0.04 0.08 0.00 0.00 0.00 0.06 0.06 -0.05 5 6 0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 6 6 -0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 7 1 -0.15 0.05 0.32 0.01 0.00 -0.01 -0.18 -0.04 0.10 8 1 -0.06 0.40 0.25 0.00 -0.01 -0.01 -0.01 -0.12 -0.08 9 1 0.06 0.40 -0.25 0.00 -0.01 0.01 -0.01 0.12 -0.08 10 1 0.15 0.05 -0.32 -0.01 0.00 0.01 -0.18 0.04 0.10 11 1 -0.11 0.23 0.08 0.01 0.00 0.00 -0.02 0.20 0.10 12 1 0.06 0.18 -0.09 -0.01 -0.01 0.01 -0.12 -0.24 0.05 13 1 -0.06 0.18 0.09 0.01 -0.01 -0.01 -0.12 0.24 0.05 14 1 0.11 0.23 -0.08 -0.01 0.00 0.00 -0.02 -0.20 0.10 15 6 0.00 0.00 0.00 -0.05 0.03 0.04 -0.07 0.23 0.01 16 8 0.00 0.00 0.00 0.04 -0.02 -0.02 0.02 -0.03 -0.01 17 6 0.00 0.00 0.00 0.00 0.12 0.00 -0.02 0.00 0.03 18 6 0.00 0.00 0.00 0.05 0.03 -0.04 -0.07 -0.23 0.01 19 1 0.00 0.00 0.00 0.10 -0.15 -0.05 0.41 -0.16 -0.17 20 1 0.00 -0.04 0.00 0.00 -0.65 0.00 0.01 0.00 0.03 21 1 0.00 -0.03 0.00 0.00 -0.69 0.00 0.05 0.00 -0.07 22 1 0.00 0.00 0.00 -0.10 -0.15 0.05 0.41 0.16 -0.17 23 8 0.00 0.00 0.00 -0.04 -0.02 0.02 0.02 0.03 -0.01 46 47 48 A A A Frequencies -- 1483.5657 1518.1604 1539.0071 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7059 0.8048 9.8848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 2 6 0.02 0.12 -0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 3 6 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 4 6 -0.06 0.00 0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 5 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 6 6 0.01 -0.03 -0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 7 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 8 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 9 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 10 1 0.22 0.01 -0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 11 1 0.11 -0.10 -0.09 0.45 0.21 0.01 0.44 0.23 0.02 12 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 13 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 14 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 15 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 19 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 20 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 21 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.03 22 1 0.04 0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1568.9793 1573.4834 1613.1451 Red. masses -- 2.6999 1.2334 3.8025 Frc consts -- 3.9159 1.7991 5.8299 IR Inten -- 18.6311 1.2155 1.7832 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.09 0.01 -0.02 -0.02 -0.08 0.09 0.21 2 6 -0.02 0.19 0.09 0.00 0.05 0.02 0.07 -0.12 -0.21 3 6 -0.02 -0.19 0.09 0.00 -0.05 0.02 -0.07 -0.12 0.21 4 6 0.03 0.08 -0.09 0.01 0.02 -0.02 0.08 0.09 -0.21 5 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.03 6 6 0.02 0.02 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.03 7 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 -0.24 8 1 0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 9 1 0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 10 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 0.24 11 1 -0.31 -0.01 0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 12 1 -0.06 0.04 0.26 -0.01 0.00 0.06 0.03 -0.05 -0.13 13 1 -0.06 -0.04 0.26 -0.01 0.00 0.06 -0.03 -0.05 0.13 14 1 -0.31 0.01 0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 15 6 0.00 -0.13 -0.01 0.01 -0.05 -0.01 -0.01 0.00 0.00 16 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 6 0.06 0.00 -0.03 -0.08 0.00 0.03 0.00 0.00 0.00 18 6 0.00 0.13 -0.01 0.01 0.05 -0.01 0.01 0.00 0.00 19 1 -0.08 0.05 0.13 -0.04 0.02 0.04 0.02 0.01 0.02 20 1 -0.38 0.00 -0.12 0.66 0.00 0.19 0.00 0.00 0.00 21 1 -0.23 0.00 0.35 0.38 0.00 -0.57 0.00 0.00 0.00 22 1 -0.08 -0.05 0.13 -0.04 -0.02 0.04 -0.02 0.01 -0.02 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7342 3016.4995 3032.3271 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.7027 36.2165 76.5025 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 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 6 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 11 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.16 -0.42 12 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.49 -0.16 0.14 13 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.49 0.16 0.14 14 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.41 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 22 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4161 3058.2824 3111.4358 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2502 IR Inten -- 3.7231 54.7753 40.9754 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 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 6 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.11 -0.20 0.53 0.10 -0.19 0.49 0.00 0.00 0.00 12 1 -0.35 0.13 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 13 1 0.36 0.13 0.09 0.42 0.15 0.10 0.00 0.00 0.00 14 1 -0.11 -0.21 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3519 3163.3299 3182.8013 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0022 2.4069 29.6897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 2 6 0.01 0.01 -0.02 0.01 0.01 -0.01 0.02 0.02 -0.04 3 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.02 0.02 0.04 4 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 0.62 0.03 0.09 0.67 0.03 -0.04 -0.31 -0.02 8 1 -0.13 -0.16 0.24 -0.08 -0.11 0.16 -0.26 -0.31 0.49 9 1 0.13 -0.16 -0.24 -0.08 0.10 0.16 0.26 -0.31 -0.49 10 1 -0.09 0.62 -0.03 0.09 -0.66 0.03 0.04 -0.31 0.02 11 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 12 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6334 3240.2385 3259.6205 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2851 0.3585 8.2277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 19 1 0.00 0.00 0.00 -0.21 -0.43 0.52 0.20 0.44 -0.51 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 1 0.00 0.00 0.00 0.21 -0.43 -0.51 0.20 -0.44 -0.51 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.894421806.420151945.92410 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 -0.00001 Z 0.02684 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95341 0.99907 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507885.6 (Joules/Mol) 121.38757 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.76 159.76 189.70 233.98 241.12 (Kelvin) 334.60 380.65 562.76 758.99 790.30 838.19 859.49 1008.57 1071.35 1123.97 1176.32 1177.46 1205.12 1222.08 1247.20 1332.11 1383.32 1383.72 1398.66 1450.48 1463.08 1474.67 1513.38 1542.87 1554.21 1599.02 1674.68 1708.78 1714.05 1724.91 1744.59 1775.34 1856.88 1877.62 1904.96 1971.54 2021.68 2100.11 2102.43 2134.52 2184.29 2214.29 2257.41 2263.89 2320.95 4268.46 4340.06 4362.84 4364.40 4400.18 4476.66 4547.04 4551.32 4579.34 4602.11 4661.97 4689.86 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158436 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.635 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.104 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.251 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133219D-72 -72.875435 -167.801891 Total V=0 0.126522D+17 16.102167 37.076609 Vib (Bot) 0.280127D-86 -86.552645 -199.294829 Vib (Bot) 1 0.313306D+01 0.495969 1.142011 Vib (Bot) 2 0.184413D+01 0.265792 0.612009 Vib (Bot) 3 0.154547D+01 0.189062 0.435331 Vib (Bot) 4 0.124213D+01 0.094168 0.216830 Vib (Bot) 5 0.120346D+01 0.080433 0.185203 Vib (Bot) 6 0.845955D+00 -0.072653 -0.167289 Vib (Bot) 7 0.732495D+00 -0.135195 -0.311299 Vib (Bot) 8 0.458621D+00 -0.338546 -0.779532 Vib (Bot) 9 0.303868D+00 -0.517314 -1.191160 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252123 Vib (Bot) 11 0.260895D+00 -0.583535 -1.343639 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383769 Vib (V=0) 0.266047D+03 2.424958 5.583671 Vib (V=0) 1 0.367271D+01 0.564987 1.300930 Vib (V=0) 2 0.241071D+01 0.382146 0.879923 Vib (V=0) 3 0.212434D+01 0.327225 0.753463 Vib (V=0) 4 0.183899D+01 0.264579 0.609217 Vib (V=0) 5 0.180320D+01 0.256043 0.589561 Vib (V=0) 6 0.148267D+01 0.171044 0.393844 Vib (V=0) 7 0.138688D+01 0.142038 0.327054 Vib (V=0) 8 0.117848D+01 0.071322 0.164224 Vib (V=0) 9 0.108509D+01 0.035468 0.081667 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026931 0.062010 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645104D+06 5.809630 13.377167 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000106 -0.000000061 -0.000000766 2 6 -0.000001397 0.000000101 -0.000000645 3 6 -0.000000779 0.000000007 0.000000365 4 6 -0.000001180 -0.000000583 0.000000457 5 6 -0.000000189 0.000000253 -0.000001188 6 6 0.000001283 0.000000404 -0.000001185 7 1 -0.000000349 -0.000000032 -0.000000257 8 1 -0.000001152 -0.000000219 -0.000000185 9 1 -0.000001250 -0.000000180 -0.000000070 10 1 -0.000000214 -0.000000026 -0.000000378 11 1 0.000000900 -0.000000049 -0.000000892 12 1 0.000000210 0.000000154 -0.000001647 13 1 0.000000246 0.000000101 -0.000001447 14 1 0.000000915 -0.000000149 -0.000000920 15 6 -0.000004421 -0.000000016 -0.000003266 16 8 0.000010068 0.000007204 0.000002229 17 6 0.000000422 -0.000012886 0.000003178 18 6 0.000003755 -0.000001315 -0.000000085 19 1 -0.000000125 -0.000000194 0.000000687 20 1 0.000000040 0.000001520 0.000001819 21 1 -0.000000890 -0.000001767 0.000001017 22 1 0.000002288 -0.000000298 -0.000000161 23 8 -0.000008287 0.000008033 0.000003339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012886 RMS 0.000002858 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008121 RMS 0.000001121 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 --- -0.03048 0.00063 0.00207 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27963 0.28374 Eigenvalues --- 0.31354 0.31973 0.32373 0.32977 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40585 Eigenvalues --- 0.42544 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D69 D64 1 -0.56945 -0.56944 0.17309 -0.17306 -0.15255 D82 D29 D1 D35 D7 1 0.15252 -0.12040 0.12040 0.11464 -0.11463 Angle between quadratic step and forces= 77.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009782 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R3 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R4 4.34841 0.00000 0.00000 -0.00008 -0.00008 4.34832 R5 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R6 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R9 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 4.34827 0.00000 0.00000 0.00005 0.00005 4.34832 R12 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.63210 0.00000 0.00000 0.00003 0.00003 2.63212 R18 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R19 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R20 2.68444 -0.00001 0.00000 -0.00004 -0.00004 2.68440 R21 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R22 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R23 2.68437 0.00001 0.00000 0.00003 0.00003 2.68440 R24 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 A1 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A2 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A3 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A4 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A5 1.64393 0.00000 0.00000 0.00000 0.00000 1.64394 A6 1.73626 0.00000 0.00000 0.00001 0.00001 1.73626 A7 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A8 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A9 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A10 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A11 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A12 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A13 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A14 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A15 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A16 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A17 1.64393 0.00000 0.00000 0.00001 0.00001 1.64394 A18 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A19 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A20 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A21 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A22 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A23 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A24 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A25 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A27 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A28 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A31 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A32 1.86840 0.00000 0.00000 -0.00002 -0.00002 1.86838 A33 1.54604 0.00000 0.00000 0.00002 0.00002 1.54605 A34 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A35 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A36 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A37 1.84723 0.00000 0.00000 -0.00002 -0.00002 1.84721 A38 1.91217 0.00000 0.00000 0.00003 0.00003 1.91220 A39 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A40 1.87262 0.00000 0.00000 -0.00001 -0.00001 1.87260 A41 1.93003 0.00000 0.00000 0.00002 0.00002 1.93005 A42 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A43 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A44 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A45 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A46 1.78486 0.00000 0.00000 -0.00002 -0.00002 1.78483 A47 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A48 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90156 A49 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A50 1.84726 0.00000 0.00000 -0.00004 -0.00004 1.84721 D1 0.58095 0.00000 0.00000 0.00001 0.00001 0.58096 D2 -2.81016 0.00000 0.00000 -0.00002 -0.00002 -2.81018 D3 -2.98725 0.00000 0.00000 0.00000 0.00000 -2.98724 D4 -0.09518 0.00000 0.00000 -0.00002 -0.00002 -0.09520 D5 -1.15235 0.00000 0.00000 0.00001 0.00001 -1.15234 D6 1.73972 0.00000 0.00000 -0.00002 -0.00002 1.73970 D7 -0.55057 0.00000 0.00000 0.00009 0.00009 -0.55048 D8 1.55799 0.00000 0.00000 0.00010 0.00010 1.55809 D9 -2.72552 0.00000 0.00000 0.00010 0.00010 -2.72542 D10 3.00524 0.00000 0.00000 0.00010 0.00010 3.00534 D11 -1.16938 0.00000 0.00000 0.00010 0.00010 -1.16928 D12 0.83029 0.00000 0.00000 0.00010 0.00010 0.83039 D13 1.21333 0.00000 0.00000 0.00009 0.00009 1.21342 D14 -2.96129 0.00000 0.00000 0.00010 0.00010 -2.96120 D15 -0.96162 0.00000 0.00000 0.00009 0.00009 -0.96153 D16 0.99642 0.00000 0.00000 0.00009 0.00009 0.99651 D17 -3.03995 0.00000 0.00000 0.00008 0.00008 -3.03987 D18 -1.00155 0.00000 0.00000 0.00010 0.00010 -1.00145 D19 -1.12714 0.00000 0.00000 0.00008 0.00008 -1.12706 D20 1.11968 0.00000 0.00000 0.00007 0.00007 1.11975 D21 -3.12510 0.00000 0.00000 0.00009 0.00009 -3.12502 D22 3.11057 0.00000 0.00000 0.00008 0.00008 3.11066 D23 -0.92580 0.00000 0.00000 0.00008 0.00008 -0.92572 D24 1.11261 0.00000 0.00000 0.00009 0.00009 1.11270 D25 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D26 2.89302 0.00000 0.00000 -0.00004 -0.00004 2.89298 D27 -2.89296 0.00000 0.00000 -0.00003 -0.00003 -2.89298 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 -0.58097 0.00000 0.00000 0.00001 0.00001 -0.58096 D30 2.98723 0.00000 0.00000 0.00001 0.00001 2.98724 D31 1.15233 0.00000 0.00000 0.00001 0.00001 1.15234 D32 2.81019 0.00000 0.00000 -0.00001 -0.00001 2.81018 D33 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D34 -1.73969 0.00000 0.00000 -0.00001 -0.00001 -1.73970 D35 0.55039 0.00000 0.00000 0.00009 0.00009 0.55048 D36 2.72533 0.00000 0.00000 0.00009 0.00009 2.72543 D37 -1.55818 0.00000 0.00000 0.00009 0.00009 -1.55809 D38 -3.00543 0.00000 0.00000 0.00009 0.00009 -3.00534 D39 -0.83048 0.00000 0.00000 0.00009 0.00009 -0.83039 D40 1.16919 0.00000 0.00000 0.00009 0.00009 1.16928 D41 -1.21352 0.00000 0.00000 0.00009 0.00009 -1.21342 D42 0.96143 0.00000 0.00000 0.00010 0.00010 0.96153 D43 2.96110 0.00000 0.00000 0.00010 0.00010 2.96120 D44 1.00139 0.00000 0.00000 0.00006 0.00006 1.00145 D45 -0.99660 0.00000 0.00000 0.00009 0.00009 -0.99651 D46 3.03980 0.00000 0.00000 0.00007 0.00007 3.03987 D47 3.12497 0.00000 0.00000 0.00005 0.00005 3.12502 D48 1.12699 0.00000 0.00000 0.00007 0.00007 1.12706 D49 -1.11981 0.00000 0.00000 0.00006 0.00006 -1.11975 D50 -1.11275 0.00000 0.00000 0.00005 0.00005 -1.11270 D51 -3.11074 0.00000 0.00000 0.00008 0.00008 -3.11066 D52 0.92566 0.00000 0.00000 0.00006 0.00006 0.92572 D53 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D54 -2.09718 0.00000 0.00000 -0.00014 -0.00014 -2.09732 D55 2.16745 0.00000 0.00000 -0.00014 -0.00014 2.16732 D56 -2.16718 0.00000 0.00000 -0.00013 -0.00013 -2.16732 D57 2.01869 0.00000 0.00000 -0.00014 -0.00014 2.01855 D58 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D59 2.09746 0.00000 0.00000 -0.00014 -0.00014 2.09732 D60 0.00014 0.00000 0.00000 -0.00015 -0.00015 0.00000 D61 -2.01841 0.00000 0.00000 -0.00014 -0.00014 -2.01855 D62 -2.16059 0.00000 0.00000 -0.00006 -0.00006 -2.16065 D63 -0.18707 0.00000 0.00000 -0.00009 -0.00009 -0.18717 D64 2.47181 0.00000 0.00000 -0.00007 -0.00007 2.47174 D65 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D66 -1.77274 0.00000 0.00000 -0.00011 -0.00011 -1.77285 D67 1.91806 0.00000 0.00000 -0.00012 -0.00012 1.91794 D68 -1.91788 0.00000 0.00000 -0.00006 -0.00006 -1.91794 D69 2.59247 0.00000 0.00000 -0.00008 -0.00008 2.59239 D70 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D71 1.77293 0.00000 0.00000 -0.00008 -0.00008 1.77285 D72 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D73 -2.59229 0.00000 0.00000 -0.00010 -0.00010 -2.59240 D74 2.37582 0.00000 0.00000 0.00022 0.00022 2.37604 D75 -1.78350 0.00000 0.00000 0.00025 0.00025 -1.78325 D76 0.30121 0.00000 0.00000 0.00023 0.00023 0.30144 D77 -0.30116 0.00000 0.00000 -0.00028 -0.00028 -0.30144 D78 -2.37574 0.00000 0.00000 -0.00030 -0.00030 -2.37604 D79 1.78355 0.00000 0.00000 -0.00031 -0.00031 1.78325 D80 2.16043 0.00000 0.00000 0.00023 0.00023 2.16065 D81 0.18695 0.00000 0.00000 0.00022 0.00022 0.18717 D82 -2.47196 0.00000 0.00000 0.00022 0.00022 -2.47174 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000483 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.582258D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5146 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,18) 2.3011 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4114 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0871 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5146 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0889 -DE/DX = 0.0 ! ! R11 R(4,15) 2.301 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5577 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0987 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3928 -DE/DX = 0.0 ! ! R18 R(15,18) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,19) 1.0814 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4205 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0936 -DE/DX = 0.0 ! ! R22 R(17,21) 1.1045 -DE/DX = 0.0 ! ! R23 R(17,23) 1.4205 -DE/DX = 0.0 ! ! R24 R(18,22) 1.0814 -DE/DX = 0.0 ! ! R25 R(18,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6682 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0009 -DE/DX = 0.0 ! ! A3 A(2,1,18) 97.3166 -DE/DX = 0.0 ! ! A4 A(6,1,7) 115.9489 -DE/DX = 0.0 ! ! A5 A(6,1,18) 94.1905 -DE/DX = 0.0 ! ! A6 A(7,1,18) 99.4802 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5411 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.1312 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.7623 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.5412 -DE/DX = 0.0 ! ! A11 A(2,3,9) 119.762 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.1308 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6695 -DE/DX = 0.0 ! ! A14 A(3,4,10) 119.0003 -DE/DX = 0.0 ! ! A15 A(3,4,15) 97.3167 -DE/DX = 0.0 ! ! A16 A(5,4,10) 115.9483 -DE/DX = 0.0 ! ! A17 A(5,4,15) 94.1903 -DE/DX = 0.0 ! ! A18 A(10,4,15) 99.4803 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8253 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.1646 -DE/DX = 0.0 ! ! A21 A(4,5,13) 108.0586 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.9629 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.1841 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3236 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.8255 -DE/DX = 0.0 ! ! A26 A(1,6,12) 108.0577 -DE/DX = 0.0 ! ! A27 A(1,6,14) 110.165 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.184 -DE/DX = 0.0 ! ! A29 A(5,6,14) 110.9628 -DE/DX = 0.0 ! ! A30 A(12,6,14) 105.3239 -DE/DX = 0.0 ! ! A31 A(4,15,16) 102.2645 -DE/DX = 0.0 ! ! A32 A(4,15,18) 107.0513 -DE/DX = 0.0 ! ! A33 A(4,15,19) 88.5813 -DE/DX = 0.0 ! ! A34 A(16,15,18) 108.9518 -DE/DX = 0.0 ! ! A35 A(16,15,19) 116.4613 -DE/DX = 0.0 ! ! A36 A(18,15,19) 127.2466 -DE/DX = 0.0 ! ! A37 A(15,16,17) 105.8387 -DE/DX = 0.0 ! ! A38 A(16,17,20) 109.5594 -DE/DX = 0.0 ! ! A39 A(16,17,21) 109.8912 -DE/DX = 0.0 ! ! A40 A(16,17,23) 107.293 -DE/DX = 0.0 ! ! A41 A(20,17,21) 110.5826 -DE/DX = 0.0 ! ! A42 A(20,17,23) 109.5622 -DE/DX = 0.0 ! ! A43 A(21,17,23) 109.8904 -DE/DX = 0.0 ! ! A44 A(1,18,15) 107.0494 -DE/DX = 0.0 ! ! A45 A(1,18,22) 88.5819 -DE/DX = 0.0 ! ! A46 A(1,18,23) 102.2647 -DE/DX = 0.0 ! ! A47 A(15,18,22) 127.2481 -DE/DX = 0.0 ! ! A48 A(15,18,23) 108.9514 -DE/DX = 0.0 ! ! A49 A(22,18,23) 116.4608 -DE/DX = 0.0 ! ! A50 A(17,23,18) 105.8399 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.2862 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -161.0104 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -171.1565 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -5.4532 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) -66.0248 -DE/DX = 0.0 ! ! D6 D(18,1,2,8) 99.6786 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -31.5453 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 89.2663 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -156.1609 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 172.1878 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -67.0006 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 47.5722 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) 69.5188 -DE/DX = 0.0 ! ! D14 D(18,1,6,12) -169.6696 -DE/DX = 0.0 ! ! D15 D(18,1,6,14) -55.0968 -DE/DX = 0.0 ! ! D16 D(2,1,18,15) 57.0907 -DE/DX = 0.0 ! ! D17 D(2,1,18,22) -174.1762 -DE/DX = 0.0 ! ! D18 D(2,1,18,23) -57.3843 -DE/DX = 0.0 ! ! D19 D(6,1,18,15) -64.5802 -DE/DX = 0.0 ! ! D20 D(6,1,18,22) 64.1529 -DE/DX = 0.0 ! ! D21 D(6,1,18,23) -179.0552 -DE/DX = 0.0 ! ! D22 D(7,1,18,15) 178.2227 -DE/DX = 0.0 ! ! D23 D(7,1,18,22) -53.0442 -DE/DX = 0.0 ! ! D24 D(7,1,18,23) 63.7477 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0032 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 165.758 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -165.7543 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) 0.0006 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -33.2872 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 171.1557 -DE/DX = 0.0 ! ! D31 D(2,3,4,15) 66.0239 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) 161.012 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 5.4549 -DE/DX = 0.0 ! ! D34 D(9,3,4,15) -99.6769 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 31.5349 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 156.1502 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -89.2772 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -172.1983 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -47.583 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 66.9896 -DE/DX = 0.0 ! ! D41 D(15,4,5,6) -69.5294 -DE/DX = 0.0 ! ! D42 D(15,4,5,11) 55.0859 -DE/DX = 0.0 ! ! D43 D(15,4,5,13) 169.6586 -DE/DX = 0.0 ! ! D44 D(3,4,15,16) 57.3755 -DE/DX = 0.0 ! ! D45 D(3,4,15,18) -57.1007 -DE/DX = 0.0 ! ! D46 D(3,4,15,19) 174.1677 -DE/DX = 0.0 ! ! D47 D(5,4,15,16) 179.0477 -DE/DX = 0.0 ! ! D48 D(5,4,15,18) 64.5715 -DE/DX = 0.0 ! ! D49 D(5,4,15,19) -64.1601 -DE/DX = 0.0 ! ! D50 D(10,4,15,16) -63.756 -DE/DX = 0.0 ! ! D51 D(10,4,15,18) -178.2321 -DE/DX = 0.0 ! ! D52 D(10,4,15,19) 53.0362 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0074 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) -120.1597 -DE/DX = 0.0 ! ! D55 D(4,5,6,14) 124.1859 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) -124.1705 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) 115.6625 -DE/DX = 0.0 ! ! D58 D(11,5,6,14) 0.008 -DE/DX = 0.0 ! ! D59 D(13,5,6,1) 120.1753 -DE/DX = 0.0 ! ! D60 D(13,5,6,12) 0.0083 -DE/DX = 0.0 ! ! D61 D(13,5,6,14) -115.6462 -DE/DX = 0.0 ! ! D62 D(4,15,16,17) -123.7927 -DE/DX = 0.0 ! ! D63 D(18,15,16,17) -10.7185 -DE/DX = 0.0 ! ! D64 D(19,15,16,17) 141.6245 -DE/DX = 0.0 ! ! D65 D(4,15,18,1) 0.0056 -DE/DX = 0.0 ! ! D66 D(4,15,18,22) -101.5703 -DE/DX = 0.0 ! ! D67 D(4,15,18,23) 109.8967 -DE/DX = 0.0 ! ! D68 D(16,15,18,1) -109.8864 -DE/DX = 0.0 ! ! D69 D(16,15,18,22) 148.5377 -DE/DX = 0.0 ! ! D70 D(16,15,18,23) 0.0047 -DE/DX = 0.0 ! ! D71 D(19,15,18,1) 101.5816 -DE/DX = 0.0 ! ! D72 D(19,15,18,22) 0.0057 -DE/DX = 0.0 ! ! D73 D(19,15,18,23) -148.5273 -DE/DX = 0.0 ! ! D74 D(15,16,17,20) 136.1243 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -102.1868 -DE/DX = 0.0 ! ! D76 D(15,16,17,23) 17.2579 -DE/DX = 0.0 ! ! D77 D(16,17,23,18) -17.2551 -DE/DX = 0.0 ! ! D78 D(20,17,23,18) -136.1198 -DE/DX = 0.0 ! ! D79 D(21,17,23,18) 102.19 -DE/DX = 0.0 ! ! D80 D(1,18,23,17) 123.7834 -DE/DX = 0.0 ! ! D81 D(15,18,23,17) 10.7113 -DE/DX = 0.0 ! ! 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0000334|||@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 13 minutes 15.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 20 16:58:54 2017.