Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5928. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endo_TS_3_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 -0.74303 -0.0774 0. C -1.15388 0.57462 -1.13935 C -1.15775 -2.14883 -1.14152 C -0.74474 -1.49992 -0.00139 C 0.47552 -0.09287 -2.40961 H 0.11029 0.64232 -3.09924 C 0.4756 -1.47863 -2.41183 H 0.10847 -2.21226 -3.10191 H -1.00116 -3.22129 -1.25492 H -0.9957 1.64721 -1.24992 C -2.23222 -1.55593 -2.02031 H -2.15966 -1.94019 -3.05459 H -3.21128 -1.92045 -1.64029 C -2.23059 -0.01394 -2.01852 H -2.15832 0.37256 -3.05197 H -3.20845 0.35176 -1.63657 H -0.24939 0.45458 0.80801 H -0.25211 -2.03456 0.80551 O 1.59353 0.37764 -1.68778 O 1.59261 -1.9517 -1.69065 C 2.2567 -0.78792 -1.12638 H 3.29793 -0.78789 -1.47215 H 2.104 -0.78931 -0.03924 Add virtual bond connecting atoms C5 and C2 Dist= 4.10D+00. Add virtual bond connecting atoms H6 and H15 Dist= 4.32D+00. Add virtual bond connecting atoms C7 and C3 Dist= 4.11D+00. Add virtual bond connecting atoms H8 and H12 Dist= 4.32D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3755 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4225 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.1712 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5095 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3753 calculate D2E/DX2 analytically ! ! R8 R(3,7) 2.175 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5094 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.0861 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0721 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.3858 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.4115 calculate D2E/DX2 analytically ! ! R15 R(6,15) 2.2851 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.072 calculate D2E/DX2 analytically ! ! R17 R(7,20) 1.4112 calculate D2E/DX2 analytically ! ! R18 R(8,12) 2.2849 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.1057 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.1117 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.542 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.1057 calculate D2E/DX2 analytically ! ! R23 R(14,16) 1.1117 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4538 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4539 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0971 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0978 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2197 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 121.3198 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 119.4118 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 96.5878 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.4779 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.7068 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 97.7176 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 94.283 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 115.3522 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 96.5034 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.4939 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 120.7356 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 97.7331 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 94.2146 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 115.3585 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.2282 calculate D2E/DX2 analytically ! ! A17 A(1,4,18) 119.406 calculate D2E/DX2 analytically ! ! A18 A(3,4,18) 121.3206 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 84.8284 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 107.9636 calculate D2E/DX2 analytically ! ! A21 A(2,5,19) 101.1132 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 133.2133 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 111.7265 calculate D2E/DX2 analytically ! ! A24 A(7,5,19) 109.5183 calculate D2E/DX2 analytically ! ! A25 A(5,6,15) 104.119 calculate D2E/DX2 analytically ! ! A26 A(3,7,5) 107.888 calculate D2E/DX2 analytically ! ! A27 A(3,7,8) 84.7161 calculate D2E/DX2 analytically ! ! A28 A(3,7,20) 101.1067 calculate D2E/DX2 analytically ! ! A29 A(5,7,8) 133.2639 calculate D2E/DX2 analytically ! ! A30 A(5,7,20) 109.539 calculate D2E/DX2 analytically ! ! A31 A(8,7,20) 111.7535 calculate D2E/DX2 analytically ! ! A32 A(7,8,12) 104.1898 calculate D2E/DX2 analytically ! ! A33 A(3,11,12) 111.1845 calculate D2E/DX2 analytically ! ! A34 A(3,11,13) 107.4038 calculate D2E/DX2 analytically ! ! A35 A(3,11,14) 113.0404 calculate D2E/DX2 analytically ! ! A36 A(12,11,13) 105.2834 calculate D2E/DX2 analytically ! ! A37 A(12,11,14) 110.3973 calculate D2E/DX2 analytically ! ! A38 A(13,11,14) 109.1732 calculate D2E/DX2 analytically ! ! A39 A(8,12,11) 97.2322 calculate D2E/DX2 analytically ! ! A40 A(2,14,11) 113.0371 calculate D2E/DX2 analytically ! ! A41 A(2,14,15) 111.1885 calculate D2E/DX2 analytically ! ! A42 A(2,14,16) 107.401 calculate D2E/DX2 analytically ! ! A43 A(11,14,15) 110.3975 calculate D2E/DX2 analytically ! ! A44 A(11,14,16) 109.1736 calculate D2E/DX2 analytically ! ! A45 A(15,14,16) 105.2851 calculate D2E/DX2 analytically ! ! A46 A(6,15,14) 97.2089 calculate D2E/DX2 analytically ! ! A47 A(5,19,21) 106.9503 calculate D2E/DX2 analytically ! ! A48 A(7,20,21) 106.95 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 106.4708 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 108.1316 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 108.6617 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 108.1311 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 108.6501 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 116.3654 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -65.6178 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -168.6104 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 33.3586 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,5) 102.5991 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,10) -0.3935 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -158.4245 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0353 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,18) 168.4322 calculate D2E/DX2 analytically ! ! D9 D(17,1,4,3) -168.4831 calculate D2E/DX2 analytically ! ! D10 D(17,1,4,18) -0.0156 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -168.6258 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 57.4741 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,19) -57.4633 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) -46.5599 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 179.54 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,19) 64.6026 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 69.7646 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -64.1355 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,19) -179.0729 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -31.7843 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -156.6068 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 88.6984 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 68.4857 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -56.3369 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -171.0316 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 169.1178 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 44.2953 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -70.3994 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 65.5708 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,18) -102.6654 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 168.5326 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,18) 0.2964 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -33.2786 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,18) 158.4852 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -57.5086 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 168.5917 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,20) 57.4212 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) -179.5749 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) 46.5254 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,20) -64.6451 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 64.1046 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -69.795 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,20) 179.0345 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 156.4997 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -88.8082 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 31.678 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 56.3661 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 171.0582 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -68.4556 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -44.2505 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 70.4416 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) -169.0722 calculate D2E/DX2 analytically ! ! D53 D(2,5,6,15) -43.6481 calculate D2E/DX2 analytically ! ! D54 D(7,5,6,15) 66.221 calculate D2E/DX2 analytically ! ! D55 D(19,5,6,15) -143.5679 calculate D2E/DX2 analytically ! ! D56 D(2,5,7,3) 0.0208 calculate D2E/DX2 analytically ! ! D57 D(2,5,7,8) 99.86 calculate D2E/DX2 analytically ! ! D58 D(2,5,7,20) -109.2075 calculate D2E/DX2 analytically ! ! D59 D(6,5,7,3) -100.0337 calculate D2E/DX2 analytically ! ! D60 D(6,5,7,8) -0.1945 calculate D2E/DX2 analytically ! ! D61 D(6,5,7,20) 150.738 calculate D2E/DX2 analytically ! ! D62 D(19,5,7,3) 109.284 calculate D2E/DX2 analytically ! ! D63 D(19,5,7,8) -150.8768 calculate D2E/DX2 analytically ! ! D64 D(19,5,7,20) 0.0556 calculate D2E/DX2 analytically ! ! D65 D(2,5,19,21) 109.0719 calculate D2E/DX2 analytically ! ! D66 D(6,5,19,21) -162.1092 calculate D2E/DX2 analytically ! ! D67 D(7,5,19,21) -4.7003 calculate D2E/DX2 analytically ! ! D68 D(5,6,15,14) 28.036 calculate D2E/DX2 analytically ! ! D69 D(3,7,8,12) 43.6696 calculate D2E/DX2 analytically ! ! D70 D(5,7,8,12) -65.9977 calculate D2E/DX2 analytically ! ! D71 D(20,7,8,12) 143.5382 calculate D2E/DX2 analytically ! ! D72 D(3,7,20,21) -109.0799 calculate D2E/DX2 analytically ! ! D73 D(5,7,20,21) 4.6119 calculate D2E/DX2 analytically ! ! D74 D(8,7,20,21) 162.2213 calculate D2E/DX2 analytically ! ! D75 D(7,8,12,11) -28.1098 calculate D2E/DX2 analytically ! ! D76 D(3,11,12,8) -31.7191 calculate D2E/DX2 analytically ! ! D77 D(13,11,12,8) -147.7239 calculate D2E/DX2 analytically ! ! D78 D(14,11,12,8) 94.5756 calculate D2E/DX2 analytically ! ! D79 D(3,11,14,2) 0.0581 calculate D2E/DX2 analytically ! ! D80 D(3,11,14,15) 125.309 calculate D2E/DX2 analytically ! ! D81 D(3,11,14,16) -119.4089 calculate D2E/DX2 analytically ! ! D82 D(12,11,14,2) -125.1898 calculate D2E/DX2 analytically ! ! D83 D(12,11,14,15) 0.061 calculate D2E/DX2 analytically ! ! D84 D(12,11,14,16) 115.3431 calculate D2E/DX2 analytically ! ! D85 D(13,11,14,2) 119.5305 calculate D2E/DX2 analytically ! ! D86 D(13,11,14,15) -115.2186 calculate D2E/DX2 analytically ! ! D87 D(13,11,14,16) 0.0635 calculate D2E/DX2 analytically ! ! D88 D(2,14,15,6) 31.6463 calculate D2E/DX2 analytically ! ! D89 D(11,14,15,6) -94.6471 calculate D2E/DX2 analytically ! ! D90 D(16,14,15,6) 147.6508 calculate D2E/DX2 analytically ! ! D91 D(5,19,21,20) 7.3601 calculate D2E/DX2 analytically ! ! D92 D(5,19,21,22) 123.3544 calculate D2E/DX2 analytically ! ! D93 D(5,19,21,23) -109.5012 calculate D2E/DX2 analytically ! ! D94 D(7,20,21,19) -7.3275 calculate D2E/DX2 analytically ! ! D95 D(7,20,21,22) -123.3221 calculate D2E/DX2 analytically ! ! D96 D(7,20,21,23) 109.5416 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 -0.743034 -0.077399 0.000000 2 6 0 -1.153878 0.574621 -1.139354 3 6 0 -1.157752 -2.148833 -1.141518 4 6 0 -0.744735 -1.499918 -0.001385 5 6 0 0.475518 -0.092869 -2.409610 6 1 0 0.110293 0.642325 -3.099238 7 6 0 0.475603 -1.478626 -2.411827 8 1 0 0.108474 -2.212262 -3.101908 9 1 0 -1.001155 -3.221291 -1.254921 10 1 0 -0.995695 1.647210 -1.249916 11 6 0 -2.232215 -1.555930 -2.020311 12 1 0 -2.159655 -1.940186 -3.054591 13 1 0 -3.211282 -1.920447 -1.640293 14 6 0 -2.230590 -0.013939 -2.018520 15 1 0 -2.158320 0.372565 -3.051969 16 1 0 -3.208454 0.351760 -1.636574 17 1 0 -0.249394 0.454576 0.808007 18 1 0 -0.252111 -2.034561 0.805514 19 8 0 1.593531 0.377644 -1.687775 20 8 0 1.592611 -1.951700 -1.690650 21 6 0 2.256699 -0.787915 -1.126377 22 1 0 3.297934 -0.787889 -1.472146 23 1 0 2.104003 -0.789312 -0.039242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375518 0.000000 3 C 2.401227 2.723458 0.000000 4 C 1.422521 2.401267 1.375346 0.000000 5 C 2.700246 2.171180 2.915925 3.044397 0.000000 6 H 3.294153 2.333208 3.637467 3.862249 1.072141 7 C 3.043916 2.913798 2.175020 2.701834 1.385759 8 H 3.860640 3.634813 2.334626 3.293728 2.259607 9 H 3.394924 3.800740 1.089747 2.144814 3.647039 10 H 2.144855 1.089813 3.801047 3.395029 2.556801 11 C 2.912966 2.545220 1.509398 2.508345 3.102244 12 H 3.848028 3.317224 2.169606 3.393803 3.282182 13 H 3.489933 3.272494 2.125540 2.991107 4.186214 14 C 2.508241 1.509518 2.545169 2.912856 2.735361 15 H 3.394115 2.169753 3.317892 3.848438 2.750701 16 H 2.990125 2.125600 3.271609 3.488906 3.790373 17 H 1.086072 2.150516 3.376907 2.172677 3.343389 18 H 2.172635 3.376911 2.150390 1.086097 3.825785 19 O 2.918079 2.808527 3.775055 3.440442 1.411517 20 O 3.438974 3.772191 2.811566 2.919060 2.284744 21 C 3.282066 3.672698 3.675704 3.283468 2.302690 22 H 4.359063 4.667528 4.670613 4.360424 3.054165 23 H 2.934958 3.699236 3.701669 2.936274 2.958993 6 7 8 9 10 6 H 0.000000 7 C 2.259296 0.000000 8 H 2.854589 1.072016 0.000000 9 H 4.423161 2.560494 2.379239 0.000000 10 H 2.377603 3.644942 4.420926 4.868507 0.000000 11 C 3.388769 2.737068 2.660723 2.207885 3.518891 12 H 3.438607 2.751503 2.284879 2.494427 4.181036 13 H 4.441754 3.792571 3.638991 2.593331 4.217748 14 C 2.660520 3.102173 3.387857 3.518764 2.207971 15 H 2.285084 3.282414 3.438340 4.181413 2.494757 16 H 3.638392 4.186121 4.441106 4.217170 2.593067 17 H 3.928255 3.824947 4.746317 4.281684 2.492867 18 H 4.748067 3.345133 3.928046 2.492948 4.281722 19 O 2.064529 2.284678 3.303450 4.457812 2.916781 20 O 3.303082 1.411241 2.064511 2.920504 4.454854 21 C 3.247280 2.302556 3.247516 4.068348 4.064869 22 H 3.854088 3.053796 3.854558 4.944775 4.941087 23 H 3.922759 2.959054 3.922607 4.127276 4.124379 11 12 13 14 15 11 C 0.000000 12 H 1.105736 0.000000 13 H 1.111692 1.762540 0.000000 14 C 1.541993 2.188356 2.177059 0.000000 15 H 2.188349 2.312753 2.891273 1.105724 0.000000 16 H 2.177057 2.892018 2.272212 1.111682 1.762543 17 H 3.996636 4.929873 4.517487 3.483375 4.306987 18 H 3.483559 4.306744 3.840792 3.996556 4.930321 19 O 4.299491 4.618109 5.326322 3.858320 3.992172 20 O 3.859353 3.992489 4.804259 4.298754 4.617887 21 C 4.641047 4.954788 5.607634 4.640121 4.954494 22 H 5.610073 5.798034 6.609149 5.609109 5.797689 23 H 4.828574 5.347487 5.665252 4.827778 5.347325 16 17 18 19 20 16 H 0.000000 17 H 3.839607 0.000000 18 H 4.516446 2.489140 0.000000 19 O 4.802328 3.103421 3.929582 0.000000 20 O 5.325324 3.927650 3.104948 2.329346 0.000000 21 C 5.605984 3.400901 3.403007 1.453784 1.453896 22 H 6.607490 4.396175 4.398266 2.076043 2.076133 23 H 5.663543 2.793486 2.795627 2.083274 2.083223 21 22 23 21 C 0.000000 22 H 1.097145 0.000000 23 H 1.097807 1.865124 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 -0.591174 0.709367 1.446684 2 6 0 -1.002018 1.361387 0.307330 3 6 0 -1.005892 -1.362067 0.305166 4 6 0 -0.592875 -0.713152 1.445299 5 6 0 0.627378 0.693897 -0.962926 6 1 0 0.262153 1.429091 -1.652554 7 6 0 0.627463 -0.691860 -0.965143 8 1 0 0.260334 -1.425496 -1.655224 9 1 0 -0.849295 -2.434525 0.191763 10 1 0 -0.843835 2.433976 0.196768 11 6 0 -2.080355 -0.769164 -0.573627 12 1 0 -2.007795 -1.153420 -1.607907 13 1 0 -3.059422 -1.133681 -0.193609 14 6 0 -2.078730 0.772827 -0.571836 15 1 0 -2.006460 1.159331 -1.605285 16 1 0 -3.056594 1.138526 -0.189890 17 1 0 -0.097534 1.241342 2.254691 18 1 0 -0.100251 -1.247795 2.252198 19 8 0 1.745391 1.164410 -0.241091 20 8 0 1.744471 -1.164934 -0.243966 21 6 0 2.408559 -0.001149 0.320307 22 1 0 3.449794 -0.001123 -0.025462 23 1 0 2.255863 -0.002546 1.407442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528635 1.0818322 0.9929776 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.117156697213 1.340509289872 2.733836583873 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 -1.117156697213 1.340509289872 2.733836583873 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 -1.117156697213 1.340509289872 2.733836583873 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.117156697213 1.340509289872 2.733836583873 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.893539313699 2.572648539957 0.580769555465 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 -1.893539313699 2.572648539957 0.580769555465 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 -1.893539313699 2.572648539957 0.580769555465 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.893539313699 2.572648539957 0.580769555465 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.900860224903 -2.573933655395 0.576680188114 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 -1.900860224903 -2.573933655395 0.576680188114 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 -1.900860224903 -2.573933655395 0.576680188114 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.900860224903 -2.573933655395 0.576680188114 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.120371179951 -1.347662038884 2.731219313179 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 -1.120371179951 -1.347662038884 2.731219313179 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 -1.120371179951 -1.347662038884 2.731219313179 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.120371179951 -1.347662038884 2.731219313179 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.185572860830 1.311275176411 -1.819666403190 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 1.185572860830 1.311275176411 -1.819666403190 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 1.185572860830 1.311275176411 -1.819666403190 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.185572860830 1.311275176411 -1.819666403190 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 0.495397664226 2.700590505993 -3.122874456759 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 0.495397664226 2.700590505993 -3.122874456759 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 1.185733430479 -1.307426040322 -1.823855926026 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 24 SP 3 bf 79 - 82 1.185733430479 -1.307426040322 -1.823855926026 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 25 SP 1 bf 83 - 86 1.185733430479 -1.307426040322 -1.823855926026 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 1.185733430479 -1.307426040322 -1.823855926026 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.491960134824 -2.693797146428 -3.127920025534 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 0.491960134824 -2.693797146428 -3.127920025534 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.604934825841 -4.600585570867 0.362379575466 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 -1.604934825841 -4.600585570867 0.362379575466 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.594616720646 4.599547996588 0.371837654761 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 -1.594616720646 4.599547996588 0.371837654761 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.931301010403 -1.453509317777 -1.083997909383 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 C11 Shell 34 SP 3 bf 100 - 103 -3.931301010403 -1.453509317777 -1.083997909383 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 C11 Shell 35 SP 1 bf 104 - 107 -3.931301010403 -1.453509317777 -1.083997909383 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.931301010403 -1.453509317777 -1.083997909383 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -3.794182498026 -2.179647925684 -3.038503854104 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -3.794182498026 -2.179647925684 -3.038503854104 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -5.781469521162 -2.142346578235 -0.365867963816 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -5.781469521162 -2.142346578235 -0.365867963816 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -3.928230141930 1.460431371530 -1.080613409879 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 C14 Shell 42 SP 3 bf 119 - 122 -3.928230141930 1.460431371530 -1.080613409879 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 C14 Shell 43 SP 1 bf 123 - 126 -3.928230141930 1.460431371530 -1.080613409879 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -3.928230141930 1.460431371530 -1.080613409879 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -3.791659618388 2.190818077819 -3.033548992184 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -3.791659618388 2.190818077819 -3.033548992184 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -5.776125282077 2.151502368874 -0.358840072328 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -5.776125282077 2.151502368874 -0.358840072328 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.184312267066 2.345796329084 4.260748527328 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.184312267066 2.345796329084 4.260748527328 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.189446755484 -2.357990908037 4.256037440078 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.189446755484 -2.357990908037 4.256037440078 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.298311263214 2.200415842328 -0.455595940058 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.298311263214 2.200415842328 -0.455595940058 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.298311263214 2.200415842328 -0.455595940058 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.298311263214 2.200415842328 -0.455595940058 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.296572619238 -2.201406386915 -0.461028902690 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.296572619238 -2.201406386915 -0.461028902690 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.296572619238 -2.201406386915 -0.461028902690 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.296572619238 -2.201406386915 -0.461028902690 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.551517115304 -0.002171486705 0.605292531492 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.551517115304 -0.002171486705 0.605292531492 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.551517115304 -0.002171486705 0.605292531492 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.551517115304 -0.002171486705 0.605292531492 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.519166105280 -0.002122396709 -0.048116183750 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.519166105280 -0.002122396709 -0.048116183750 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.262963493659 -0.004811427824 2.659679950966 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.262963493659 -0.004811427824 2.659679950966 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6787984913 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= 9.64D-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) = -500.480718054 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0094 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= 1.25D-01 1.35D-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= 2.01D-02 3.91D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.64D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.69D-07 8.71D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.11D-10 2.94D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.93D-13 8.52D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.13D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 386 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 -- -19.16412 -19.16401 -10.28682 -10.24029 -10.23970 Alpha occ. eigenvalues -- -10.18766 -10.18747 -10.18591 -10.18584 -10.16850 Alpha occ. eigenvalues -- -10.16804 -1.08239 -0.99317 -0.83729 -0.75834 Alpha occ. eigenvalues -- -0.73800 -0.73566 -0.63935 -0.60930 -0.60614 Alpha occ. eigenvalues -- -0.58831 -0.52918 -0.50101 -0.49238 -0.47314 Alpha occ. eigenvalues -- -0.45601 -0.44339 -0.42546 -0.41209 -0.40125 Alpha occ. eigenvalues -- -0.39179 -0.38312 -0.35941 -0.35766 -0.34218 Alpha occ. eigenvalues -- -0.33202 -0.32492 -0.31897 -0.27339 -0.19803 Alpha occ. eigenvalues -- -0.18500 Alpha virt. eigenvalues -- 0.00294 0.02267 0.07696 0.10056 0.10579 Alpha virt. eigenvalues -- 0.11170 0.12827 0.13741 0.13924 0.14531 Alpha virt. eigenvalues -- 0.16504 0.17130 0.17749 0.18611 0.19346 Alpha virt. eigenvalues -- 0.20134 0.20735 0.24209 0.24519 0.24558 Alpha virt. eigenvalues -- 0.30530 0.32146 0.33027 0.36813 0.43662 Alpha virt. eigenvalues -- 0.46510 0.48593 0.49761 0.50562 0.52492 Alpha virt. eigenvalues -- 0.53685 0.53736 0.56541 0.56841 0.57894 Alpha virt. eigenvalues -- 0.58282 0.60706 0.65062 0.65196 0.66129 Alpha virt. eigenvalues -- 0.68949 0.70135 0.72457 0.74783 0.77291 Alpha virt. eigenvalues -- 0.77623 0.80282 0.81780 0.83519 0.83583 Alpha virt. eigenvalues -- 0.84751 0.84962 0.86448 0.86456 0.87981 Alpha virt. eigenvalues -- 0.88544 0.89464 0.89480 0.90989 0.93922 Alpha virt. eigenvalues -- 0.94334 0.95384 0.96513 0.97604 1.03076 Alpha virt. eigenvalues -- 1.06959 1.08222 1.12232 1.14279 1.14799 Alpha virt. eigenvalues -- 1.20346 1.22011 1.22700 1.24820 1.31363 Alpha virt. eigenvalues -- 1.35062 1.37551 1.42362 1.43200 1.45900 Alpha virt. eigenvalues -- 1.46827 1.47419 1.54295 1.57980 1.62695 Alpha virt. eigenvalues -- 1.65267 1.65797 1.71570 1.72003 1.76065 Alpha virt. eigenvalues -- 1.76232 1.78496 1.85432 1.87397 1.89576 Alpha virt. eigenvalues -- 1.89872 1.93624 1.96260 1.98660 1.99084 Alpha virt. eigenvalues -- 2.01337 2.02593 2.04053 2.07811 2.08621 Alpha virt. eigenvalues -- 2.11945 2.16005 2.16784 2.20547 2.23905 Alpha virt. eigenvalues -- 2.24572 2.28393 2.29356 2.31797 2.32549 Alpha virt. eigenvalues -- 2.36575 2.40788 2.41707 2.44368 2.46165 Alpha virt. eigenvalues -- 2.46784 2.50641 2.54920 2.59891 2.64368 Alpha virt. eigenvalues -- 2.65991 2.68629 2.69845 2.70312 2.73376 Alpha virt. eigenvalues -- 2.76096 2.84562 2.86834 2.87065 2.94510 Alpha virt. eigenvalues -- 3.13126 3.14569 4.01905 4.11837 4.15328 Alpha virt. eigenvalues -- 4.24312 4.28640 4.38897 4.42524 4.46250 Alpha virt. eigenvalues -- 4.51813 4.64024 4.88325 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16412 -19.16401 -10.28682 -10.24029 -10.23970 1 1 C 1S -0.00002 0.00003 -0.00006 -0.00015 0.00016 2 2S -0.00006 0.00007 -0.00013 -0.00026 0.00049 3 2PX -0.00002 0.00006 -0.00009 -0.00004 0.00000 4 2PY 0.00000 0.00002 0.00002 0.00006 0.00004 5 2PZ 0.00000 -0.00003 -0.00001 0.00016 -0.00015 6 3S 0.00071 -0.00069 0.00134 0.00002 -0.00140 7 3PX 0.00005 -0.00005 0.00007 0.00009 -0.00037 8 3PY -0.00020 0.00020 0.00026 -0.00032 0.00157 9 3PZ -0.00020 0.00026 -0.00035 -0.00016 -0.00004 10 4XX -0.00004 0.00007 -0.00011 -0.00015 0.00018 11 4YY -0.00002 0.00006 -0.00007 -0.00013 0.00015 12 4ZZ -0.00002 0.00004 -0.00005 -0.00011 0.00011 13 4XY -0.00002 0.00001 0.00002 -0.00006 0.00008 14 4XZ 0.00000 -0.00002 0.00002 -0.00007 0.00005 15 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00002 16 2 C 1S 0.00000 -0.00001 0.00005 -0.00009 0.00021 17 2S 0.00002 -0.00011 0.00016 -0.00049 0.00100 18 2PX 0.00001 0.00007 0.00002 -0.00005 -0.00002 19 2PY 0.00001 0.00000 -0.00004 0.00006 -0.00009 20 2PZ 0.00000 0.00002 0.00000 -0.00004 0.00012 21 3S -0.00031 0.00094 -0.00122 0.00202 -0.00429 22 3PX -0.00007 -0.00024 -0.00031 0.00108 -0.00146 23 3PY 0.00017 -0.00035 0.00058 -0.00033 0.00114 24 3PZ -0.00007 -0.00031 -0.00040 -0.00011 -0.00010 25 4XX -0.00001 0.00004 0.00004 -0.00003 0.00007 26 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 27 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 28 4XY 0.00001 0.00002 0.00003 -0.00010 0.00017 29 4XZ -0.00001 0.00001 -0.00003 -0.00010 0.00013 30 4YZ 0.00001 0.00002 0.00001 0.00001 -0.00004 31 3 C 1S -0.00001 0.00000 0.00005 -0.00008 -0.00021 32 2S -0.00011 0.00001 0.00016 -0.00046 -0.00102 33 2PX 0.00007 0.00001 0.00002 -0.00005 0.00001 34 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00010 35 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00012 36 3S 0.00096 -0.00028 -0.00120 0.00188 0.00434 37 3PX -0.00023 -0.00008 -0.00031 0.00103 0.00148 38 3PY 0.00036 -0.00015 -0.00058 0.00029 0.00115 39 3PZ -0.00031 -0.00008 -0.00040 -0.00011 0.00009 40 4XX 0.00004 -0.00001 0.00004 -0.00003 -0.00008 41 4YY 0.00000 -0.00001 0.00004 -0.00019 -0.00027 42 4ZZ 0.00001 0.00001 0.00005 -0.00010 -0.00019 43 4XY -0.00002 -0.00001 -0.00003 0.00010 0.00017 44 4XZ 0.00001 -0.00001 -0.00003 -0.00010 -0.00013 45 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 46 4 C 1S 0.00003 -0.00002 -0.00006 -0.00014 -0.00017 47 2S 0.00007 -0.00006 -0.00013 -0.00024 -0.00049 48 2PX 0.00006 -0.00002 -0.00009 -0.00004 0.00000 49 2PY -0.00002 -0.00001 -0.00002 -0.00006 0.00003 50 2PZ -0.00003 0.00000 -0.00001 0.00015 0.00016 51 3S -0.00072 0.00068 0.00132 -0.00003 0.00141 52 3PX -0.00005 0.00005 0.00007 0.00008 0.00038 53 3PY -0.00021 0.00020 -0.00026 0.00027 0.00158 54 3PZ 0.00027 -0.00019 -0.00034 -0.00016 0.00004 55 4XX 0.00007 -0.00003 -0.00010 -0.00014 -0.00018 56 4YY 0.00006 -0.00002 -0.00007 -0.00013 -0.00015 57 4ZZ 0.00004 -0.00002 -0.00005 -0.00010 -0.00011 58 4XY -0.00001 0.00002 -0.00002 0.00006 0.00009 59 4XZ -0.00002 0.00000 0.00002 -0.00006 -0.00005 60 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00002 61 5 C 1S -0.00001 0.00000 -0.00014 0.71212 -0.69223 62 2S 0.00007 0.00024 -0.00042 0.03523 -0.03536 63 2PX -0.00005 0.00027 0.00001 0.00031 -0.00027 64 2PY 0.00002 0.00015 0.00013 0.00025 0.00014 65 2PZ -0.00003 0.00017 0.00000 0.00057 -0.00064 66 3S 0.00013 -0.00206 0.00094 -0.00826 0.02097 67 3PX 0.00048 -0.00109 0.00073 0.00015 0.00047 68 3PY -0.00001 -0.00078 -0.00053 -0.00071 -0.00522 69 3PZ 0.00039 -0.00073 0.00073 -0.00110 0.00368 70 4XX -0.00004 0.00013 0.00007 -0.00645 0.00598 71 4YY -0.00011 0.00009 -0.00004 -0.00645 0.00565 72 4ZZ -0.00003 0.00005 -0.00006 -0.00645 0.00595 73 4XY 0.00002 0.00010 -0.00004 0.00006 0.00007 74 4XZ -0.00002 0.00007 0.00015 0.00017 -0.00015 75 4YZ 0.00003 0.00007 0.00001 -0.00011 0.00002 76 6 H 1S 0.00007 0.00011 0.00006 -0.00022 0.00012 77 2S 0.00012 0.00011 0.00036 0.00161 -0.00041 78 7 C 1S 0.00000 -0.00001 -0.00014 0.69186 0.71248 79 2S 0.00024 0.00008 -0.00042 0.03419 0.03636 80 2PX 0.00027 -0.00004 0.00001 0.00030 0.00027 81 2PY -0.00015 -0.00003 -0.00014 -0.00025 0.00013 82 2PZ 0.00017 -0.00003 0.00000 0.00055 0.00066 83 3S -0.00207 0.00006 0.00094 -0.00761 -0.02117 84 3PX -0.00111 0.00045 0.00073 0.00017 -0.00046 85 3PY 0.00078 0.00003 0.00053 0.00087 -0.00520 86 3PZ -0.00074 0.00037 0.00073 -0.00098 -0.00372 87 4XX 0.00013 -0.00004 0.00007 -0.00627 -0.00617 88 4YY 0.00010 -0.00011 -0.00004 -0.00628 -0.00584 89 4ZZ 0.00006 -0.00003 -0.00006 -0.00628 -0.00614 90 4XY -0.00009 -0.00002 0.00004 -0.00006 0.00007 91 4XZ 0.00007 -0.00002 0.00015 0.00017 0.00015 92 4YZ -0.00007 -0.00003 -0.00001 0.00011 0.00002 93 8 H 1S 0.00011 0.00007 0.00006 -0.00022 -0.00013 94 2S 0.00010 0.00013 0.00036 0.00160 0.00045 95 9 H 1S 0.00002 0.00000 0.00002 -0.00009 -0.00013 96 2S 0.00004 -0.00003 -0.00015 -0.00017 -0.00020 97 10 H 1S 0.00000 0.00002 0.00002 -0.00010 0.00013 98 2S -0.00003 0.00004 -0.00015 -0.00018 0.00019 99 11 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 100 2S 0.00013 -0.00003 -0.00005 -0.00012 -0.00010 101 2PX 0.00001 -0.00001 -0.00001 -0.00013 -0.00014 102 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 103 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 104 3S -0.00096 0.00027 0.00013 0.00027 -0.00036 105 3PX -0.00048 0.00016 0.00022 0.00036 0.00038 106 3PY -0.00004 0.00015 0.00017 -0.00003 -0.00016 107 3PZ -0.00014 0.00001 0.00008 -0.00035 -0.00054 108 4XX 0.00000 -0.00001 0.00000 -0.00004 -0.00002 109 4YY 0.00003 0.00000 -0.00003 -0.00005 -0.00005 110 4ZZ 0.00002 0.00000 -0.00001 -0.00003 -0.00002 111 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 112 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 113 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 114 12 H 1S 0.00007 -0.00001 -0.00002 -0.00005 -0.00005 115 2S -0.00004 0.00001 0.00005 -0.00037 -0.00026 116 13 H 1S 0.00001 0.00000 0.00001 0.00000 0.00004 117 2S -0.00009 0.00004 0.00007 0.00038 0.00043 118 14 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 119 2S -0.00003 0.00013 -0.00006 -0.00012 0.00010 120 2PX -0.00001 0.00001 -0.00001 -0.00014 0.00013 121 2PY -0.00002 -0.00002 0.00004 0.00003 0.00001 122 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 123 3S 0.00030 -0.00095 0.00014 0.00025 0.00036 124 3PX 0.00017 -0.00047 0.00022 0.00037 -0.00037 125 3PY -0.00015 0.00004 -0.00017 0.00004 -0.00016 126 3PZ 0.00002 -0.00014 0.00008 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-0.00038 0.01300 0.00170 0.00050 -0.00425 147 3PX 0.00010 -0.00038 0.00059 -0.00046 0.00076 148 3PY -0.00009 -0.00038 0.00012 0.00059 0.00052 149 3PZ 0.00002 -0.00015 0.00043 -0.00022 0.00002 150 4XX 0.00016 -0.00819 -0.00019 -0.00019 0.00041 151 4YY 0.00011 -0.00827 -0.00051 -0.00005 0.00042 152 4ZZ 0.00016 -0.00818 -0.00006 -0.00008 0.00036 153 4XY -0.00001 0.00001 0.00018 -0.00008 0.00015 154 4XZ -0.00002 -0.00004 -0.00017 -0.00029 0.00034 155 4YZ 0.00000 0.00001 0.00017 -0.00006 0.00012 156 20 O 1S 0.99258 0.01690 -0.00008 -0.00004 -0.00015 157 2S 0.02572 0.00050 -0.00008 0.00004 -0.00045 158 2PX -0.00023 0.00000 -0.00008 0.00008 0.00005 159 2PY 0.00086 0.00000 0.00000 0.00004 -0.00004 160 2PZ -0.00010 0.00001 -0.00006 0.00006 0.00001 161 3S 0.01301 0.00007 0.00170 0.00037 0.00425 162 3PX -0.00038 0.00009 0.00059 -0.00044 -0.00077 163 3PY 0.00038 0.00010 -0.00012 -0.00061 0.00050 164 3PZ -0.00015 0.00001 0.00043 -0.00022 -0.00002 165 4XX -0.00819 -0.00012 -0.00019 -0.00018 -0.00041 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41 4YY 0.01110 42 4ZZ -0.00691 43 4XY 0.00441 44 4XZ 0.00831 45 4YZ 0.00673 46 4 C 1S 1.99203 47 2S 0.70464 48 2PX 0.62556 49 2PY 0.74326 50 2PZ 0.71247 51 3S 0.50213 52 3PX 0.39522 53 3PY 0.20106 54 3PZ 0.22035 55 4XX -0.01794 56 4YY 0.00124 57 4ZZ 0.00144 58 4XY 0.00683 59 4XZ 0.00570 60 4YZ 0.01140 61 5 C 1S 1.99233 62 2S 0.70437 63 2PX 0.59540 64 2PY 0.75635 65 2PZ 0.64994 66 3S 0.49320 67 3PX 0.23023 68 3PY 0.16846 69 3PZ 0.28949 70 4XX -0.00454 71 4YY 0.00863 72 4ZZ -0.00805 73 4XY 0.01247 74 4XZ 0.01184 75 4YZ 0.01325 76 6 H 1S 0.53124 77 2S 0.30106 78 7 C 1S 1.99233 79 2S 0.70446 80 2PX 0.59549 81 2PY 0.75616 82 2PZ 0.65006 83 3S 0.49287 84 3PX 0.23034 85 3PY 0.16812 86 3PZ 0.28953 87 4XX -0.00456 88 4YY 0.00859 89 4ZZ -0.00805 90 4XY 0.01251 91 4XZ 0.01182 92 4YZ 0.01326 93 8 H 1S 0.53125 94 2S 0.30106 95 9 H 1S 0.53305 96 2S 0.33853 97 10 H 1S 0.53304 98 2S 0.33845 99 11 C 1S 1.99221 100 2S 0.68108 101 2PX 0.70467 102 2PY 0.68861 103 2PZ 0.70872 104 3S 0.58589 105 3PX 0.30808 106 3PY 0.26644 107 3PZ 0.31034 108 4XX 0.00291 109 4YY -0.00232 110 4ZZ 0.00534 111 4XY 0.00730 112 4XZ 0.00588 113 4YZ 0.00737 114 12 H 1S 0.53133 115 2S 0.34223 116 13 H 1S 0.52545 117 2S 0.32835 118 14 C 1S 1.99221 119 2S 0.68108 120 2PX 0.70463 121 2PY 0.68862 122 2PZ 0.70871 123 3S 0.58585 124 3PX 0.30782 125 3PY 0.26665 126 3PZ 0.31027 127 4XX 0.00288 128 4YY -0.00231 129 4ZZ 0.00531 130 4XY 0.00730 131 4XZ 0.00591 132 4YZ 0.00738 133 15 H 1S 0.53133 134 2S 0.34225 135 16 H 1S 0.52546 136 2S 0.32834 137 17 H 1S 0.53341 138 2S 0.34549 139 18 H 1S 0.53342 140 2S 0.34548 141 19 O 1S 1.99240 142 2S 0.89956 143 2PX 0.91459 144 2PY 0.94997 145 2PZ 1.03215 146 3S 1.02403 147 3PX 0.50649 148 3PY 0.56707 149 3PZ 0.59982 150 4XX 0.00205 151 4YY -0.00142 152 4ZZ -0.00789 153 4XY 0.00783 154 4XZ 0.00383 155 4YZ 0.00595 156 20 O 1S 1.99240 157 2S 0.89959 158 2PX 0.91462 159 2PY 0.95035 160 2PZ 1.03173 161 3S 1.02397 162 3PX 0.50651 163 3PY 0.56732 164 3PZ 0.59940 165 4XX 0.00204 166 4YY -0.00146 167 4ZZ -0.00786 168 4XY 0.00784 169 4XZ 0.00382 170 4YZ 0.00596 171 21 C 1S 1.99201 172 2S 0.71432 173 2PX 0.70780 174 2PY 0.51701 175 2PZ 0.73310 176 3S 0.46988 177 3PX 0.23018 178 3PY 0.10881 179 3PZ 0.24997 180 4XX 0.01195 181 4YY 0.00091 182 4ZZ 0.01390 183 4XY 0.01772 184 4XZ 0.00789 185 4YZ 0.01629 186 22 H 1S 0.53923 187 2S 0.31092 188 23 H 1S 0.53893 189 2S 0.31025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.879122 0.550753 -0.039589 0.532534 -0.022179 -0.000339 2 C 0.550753 5.028332 -0.024476 -0.039503 0.134986 -0.033064 3 C -0.039589 -0.024476 5.027745 0.551153 -0.011506 0.002136 4 C 0.532534 -0.039503 0.551153 4.878073 -0.036083 0.001411 5 C -0.022179 0.134986 -0.011506 -0.036083 4.930488 0.370536 6 H -0.000339 -0.033064 0.002136 0.001411 0.370536 0.557182 7 C -0.036300 -0.011620 0.134600 -0.021897 0.494540 -0.041240 8 H 0.001418 0.002139 -0.032848 -0.000376 -0.041296 -0.001295 9 H 0.006764 0.000256 0.362062 -0.036852 0.001550 -0.000056 10 H -0.036841 0.362043 0.000260 0.006764 -0.013066 -0.000725 11 C -0.029612 -0.037492 0.367508 -0.024633 -0.012457 0.000021 12 H 0.000813 0.002018 -0.039279 0.003842 0.000375 -0.000589 13 H 0.002261 0.002070 -0.033038 -0.006371 0.000522 0.000025 14 C -0.024607 0.367221 -0.037571 -0.029569 -0.023708 -0.002963 15 H 0.003852 -0.039297 0.002033 0.000811 -0.006190 0.008996 16 H -0.006380 -0.032956 0.002051 0.002267 0.002744 -0.000329 17 H 0.368700 -0.050481 0.005990 -0.050503 0.000406 -0.000180 18 H -0.050541 0.005990 -0.050487 0.368681 0.000555 0.000013 19 O 0.002869 -0.031251 -0.000144 0.003025 0.224385 -0.034710 20 O 0.003078 -0.000158 -0.031065 0.002865 -0.036378 0.002124 21 C 0.000242 0.000298 0.000301 0.000222 -0.053095 0.005638 22 H 0.000454 -0.000117 -0.000117 0.000451 0.004199 0.000042 23 H -0.000933 0.001299 0.001288 -0.000918 0.004050 -0.000330 7 8 9 10 11 12 1 C -0.036300 0.001418 0.006764 -0.036841 -0.029612 0.000813 2 C -0.011620 0.002139 0.000256 0.362043 -0.037492 0.002018 3 C 0.134600 -0.032848 0.362062 0.000260 0.367508 -0.039279 4 C -0.021897 -0.000376 -0.036852 0.006764 -0.024633 0.003842 5 C 0.494540 -0.041296 0.001550 -0.013066 -0.012457 0.000375 6 H -0.041240 -0.001295 -0.000056 -0.000725 0.000021 -0.000589 7 C 4.929796 0.370579 -0.012960 0.001570 -0.023382 -0.006206 8 H 0.370579 0.556985 -0.000695 -0.000057 -0.002963 0.008979 9 H -0.012960 -0.000695 0.607566 -0.000001 -0.052844 -0.001433 10 H 0.001570 -0.000057 -0.000001 0.607539 0.005447 -0.000179 11 C -0.023382 -0.002963 -0.052844 0.005447 5.087705 0.358675 12 H -0.006206 0.008979 -0.001433 -0.000179 0.358675 0.627211 13 H 0.002729 -0.000329 -0.000689 -0.000119 0.363766 -0.042693 14 C -0.012520 0.000032 0.005450 -0.052795 0.332299 -0.030562 15 H 0.000378 -0.000588 -0.000179 -0.001426 -0.030582 -0.012293 16 H 0.000521 0.000025 -0.000120 -0.000698 -0.035168 0.004863 17 H 0.000553 0.000013 -0.000144 -0.007530 -0.000117 0.000015 18 H 0.000414 -0.000181 -0.007534 -0.000144 0.005346 -0.000175 19 O -0.036370 0.002125 -0.000018 0.001583 0.000253 -0.000006 20 O 0.224518 -0.034718 0.001572 -0.000018 0.000786 0.000198 21 C -0.053045 0.005645 -0.000107 -0.000109 -0.000027 -0.000011 22 H 0.004176 0.000041 0.000001 0.000001 0.000004 0.000000 23 H 0.004073 -0.000329 -0.000007 -0.000007 -0.000034 -0.000003 13 14 15 16 17 18 1 C 0.002261 -0.024607 0.003852 -0.006380 0.368700 -0.050541 2 C 0.002070 0.367221 -0.039297 -0.032956 -0.050481 0.005990 3 C -0.033038 -0.037571 0.002033 0.002051 0.005990 -0.050487 4 C -0.006371 -0.029569 0.000811 0.002267 -0.050503 0.368681 5 C 0.000522 -0.023708 -0.006190 0.002744 0.000406 0.000555 6 H 0.000025 -0.002963 0.008996 -0.000329 -0.000180 0.000013 7 C 0.002729 -0.012520 0.000378 0.000521 0.000553 0.000414 8 H -0.000329 0.000032 -0.000588 0.000025 0.000013 -0.000181 9 H -0.000689 0.005450 -0.000179 -0.000120 -0.000144 -0.007534 10 H -0.000119 -0.052795 -0.001426 -0.000698 -0.007530 -0.000144 11 C 0.363766 0.332299 -0.030582 -0.035168 -0.000117 0.005346 12 H -0.042693 -0.030562 -0.012293 0.004863 0.000015 -0.000175 13 H 0.607202 -0.035218 0.004862 -0.011095 0.000006 -0.000049 14 C -0.035218 5.088246 0.358659 0.363700 0.005342 -0.000119 15 H 0.004862 0.358659 0.627188 -0.042656 -0.000175 0.000015 16 H -0.011095 0.363700 -0.042656 0.607115 -0.000049 0.000006 17 H 0.000006 0.005342 -0.000175 -0.000049 0.613067 -0.007110 18 H -0.000049 -0.000119 0.000015 0.000006 -0.007110 0.613130 19 O -0.000001 0.000802 0.000198 -0.000042 0.000246 -0.000051 20 O -0.000041 0.000256 -0.000005 -0.000001 -0.000051 0.000233 21 C 0.000001 -0.000028 -0.000011 0.000001 -0.000261 -0.000259 22 H 0.000000 0.000004 0.000000 0.000000 -0.000003 -0.000003 23 H 0.000002 -0.000035 -0.000003 0.000002 0.001168 0.001167 19 20 21 22 23 1 C 0.002869 0.003078 0.000242 0.000454 -0.000933 2 C -0.031251 -0.000158 0.000298 -0.000117 0.001299 3 C -0.000144 -0.031065 0.000301 -0.000117 0.001288 4 C 0.003025 0.002865 0.000222 0.000451 -0.000918 5 C 0.224385 -0.036378 -0.053095 0.004199 0.004050 6 H -0.034710 0.002124 0.005638 0.000042 -0.000330 7 C -0.036370 0.224518 -0.053045 0.004176 0.004073 8 H 0.002125 -0.034718 0.005645 0.000041 -0.000329 9 H -0.000018 0.001572 -0.000107 0.000001 -0.000007 10 H 0.001583 -0.000018 -0.000109 0.000001 -0.000007 11 C 0.000253 0.000786 -0.000027 0.000004 -0.000034 12 H -0.000006 0.000198 -0.000011 0.000000 -0.000003 13 H -0.000001 -0.000041 0.000001 0.000000 0.000002 14 C 0.000802 0.000256 -0.000028 0.000004 -0.000035 15 H 0.000198 -0.000005 -0.000011 0.000000 -0.000003 16 H -0.000042 -0.000001 0.000001 0.000000 0.000002 17 H 0.000246 -0.000051 -0.000261 -0.000003 0.001168 18 H -0.000051 0.000233 -0.000259 -0.000003 0.001167 19 O 8.235994 -0.040689 0.250857 -0.038113 -0.044520 20 O -0.040689 8.235628 0.250718 -0.038088 -0.044515 21 C 0.250857 0.250718 4.667391 0.355843 0.361532 22 H -0.038113 -0.038088 0.355843 0.621473 -0.060106 23 H -0.044520 -0.044515 0.361532 -0.060106 0.626339 Mulliken charges: 1 1 C -0.105540 2 C -0.156988 3 C -0.157008 4 C -0.105394 5 C 0.086621 6 H 0.167697 7 C 0.087092 8 H 0.167692 9 H 0.128418 10 H 0.128506 11 C -0.272501 12 H 0.126439 13 H 0.146198 14 C -0.272318 15 H 0.126415 16 H 0.146198 17 H 0.121097 18 H 0.121102 19 O -0.496420 20 O -0.496248 21 C 0.208263 22 H 0.149858 23 H 0.150821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015557 2 C -0.028482 3 C -0.028589 4 C 0.015708 5 C 0.254318 7 C 0.254784 11 C 0.000136 14 C 0.000295 19 O -0.496420 20 O -0.496248 21 C 0.508942 APT charges: 1 1 C -0.497600 2 C -0.480071 3 C -0.479885 4 C -0.497202 5 C -0.347477 6 H 0.478749 7 C -0.347078 8 H 0.478536 9 H 0.465591 10 H 0.465546 11 C -0.945414 12 H 0.405700 13 H 0.561885 14 C -0.945289 15 H 0.405870 16 H 0.561681 17 H 0.483838 18 H 0.483942 19 O -0.332918 20 O -0.332424 21 C -0.524857 22 H 0.632094 23 H 0.306782 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013762 2 C -0.014524 3 C -0.014294 4 C -0.013260 5 C 0.131272 7 C 0.131458 11 C 0.022171 14 C 0.022262 19 O -0.332918 20 O -0.332424 21 C 0.414018 Electronic spatial extent (au): = 1410.8603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4590 Y= 0.0004 Z= -0.6845 Tot= 0.8242 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4606 YY= -66.1777 ZZ= -63.0218 XY= -0.0062 XZ= 4.1231 YZ= -0.0063 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0928 YY= -1.6243 ZZ= 1.5315 XY= -0.0062 XZ= 4.1231 YZ= -0.0063 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.1308 YYY= 0.0112 ZZZ= -2.8522 XYY= -4.4035 XXY= -0.0191 XXZ= 2.1670 XZZ= 9.8084 YZZ= -0.0131 YYZ= -3.3786 XYZ= -0.0187 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -946.5548 YYYY= -455.7985 ZZZZ= -374.4127 XXXY= -0.0783 XXXZ= 9.6770 YYYX= 0.0185 YYYZ= -0.0071 ZZZX= 11.8757 ZZZY= 0.0107 XXYY= -266.5846 XXZZ= -239.6420 YYZZ= -133.7339 XXYZ= -0.0030 YYXZ= 3.2394 ZZXY= 0.0023 N-N= 6.586787984913D+02 E-N=-2.482462626613D+03 KE= 4.958430744992D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.164120 29.027161 2 O -19.164012 29.027163 3 O -10.286818 15.889774 4 O -10.240287 15.881531 5 O -10.239695 15.893347 6 O -10.187662 15.882044 7 O -10.187469 15.888767 8 O -10.185908 15.888648 9 O -10.185838 15.886680 10 O -10.168502 15.877276 11 O -10.168040 15.886032 12 O -1.082393 2.280782 13 O -0.993173 2.766578 14 O -0.837290 1.390587 15 O -0.758341 1.710772 16 O -0.737996 1.477155 17 O -0.735656 1.517057 18 O -0.639355 1.886334 19 O -0.609301 1.560066 20 O -0.606145 1.573945 21 O -0.588311 1.395908 22 O -0.529180 1.223483 23 O -0.501005 1.096297 24 O -0.492384 1.117776 25 O -0.473141 1.378839 26 O -0.456009 1.077246 27 O -0.443387 1.578087 28 O -0.425458 1.510851 29 O -0.412087 1.467453 30 O -0.401254 1.228369 31 O -0.391793 1.478718 32 O -0.383125 1.591691 33 O -0.359407 1.433172 34 O -0.357664 1.374234 35 O -0.342181 2.251879 36 O -0.332017 1.815225 37 O -0.324916 1.598661 38 O -0.318971 1.384860 39 O -0.273388 1.529781 40 O -0.198029 1.455048 41 O -0.185002 1.742263 42 V 0.002941 1.501797 43 V 0.022667 1.563079 44 V 0.076961 0.905162 45 V 0.100563 1.301009 46 V 0.105790 1.725174 47 V 0.111701 0.957209 48 V 0.128273 1.447981 49 V 0.137409 1.024627 50 V 0.139238 1.639211 51 V 0.145311 1.348198 52 V 0.165045 1.523151 53 V 0.171296 1.278011 54 V 0.177490 2.127902 55 V 0.186111 1.346384 56 V 0.193458 1.248259 57 V 0.201337 1.200304 58 V 0.207349 1.772206 59 V 0.242086 1.325411 60 V 0.245187 1.462681 61 V 0.245580 1.346230 62 V 0.305301 1.660343 63 V 0.321463 1.463022 64 V 0.330266 2.021125 65 V 0.368131 2.313443 66 V 0.436624 2.003524 67 V 0.465099 1.766558 68 V 0.485929 1.901067 69 V 0.497609 1.714879 70 V 0.505621 2.108124 71 V 0.524917 2.159544 72 V 0.536853 2.535470 73 V 0.537357 1.850778 74 V 0.565407 2.034614 75 V 0.568413 1.878824 76 V 0.578938 1.986301 77 V 0.582819 2.325861 78 V 0.607063 2.077179 79 V 0.650620 2.034486 80 V 0.651957 2.597128 81 V 0.661291 2.468882 82 V 0.689494 2.479801 83 V 0.701346 2.258249 84 V 0.724570 2.400306 85 V 0.747831 2.545384 86 V 0.772911 2.314938 87 V 0.776227 2.670836 88 V 0.802823 2.708031 89 V 0.817800 2.478330 90 V 0.835193 2.551155 91 V 0.835834 2.566398 92 V 0.847513 2.552820 93 V 0.849622 2.768085 94 V 0.864485 2.692837 95 V 0.864561 2.583977 96 V 0.879812 2.404677 97 V 0.885441 2.755037 98 V 0.894645 2.442093 99 V 0.894798 2.745927 100 V 0.909887 2.738923 101 V 0.939221 2.559658 102 V 0.943344 2.539906 103 V 0.953838 2.763567 104 V 0.965134 2.456839 105 V 0.976036 2.514371 106 V 1.030765 2.687875 107 V 1.069586 2.448567 108 V 1.082222 2.991293 109 V 1.122320 2.890676 110 V 1.142788 2.548099 111 V 1.147988 2.527101 112 V 1.203464 2.578008 113 V 1.220107 2.434210 114 V 1.227003 2.911268 115 V 1.248198 2.461775 116 V 1.313626 2.564655 117 V 1.350625 2.615793 118 V 1.375507 3.088167 119 V 1.423620 2.573569 120 V 1.431997 2.663358 121 V 1.458998 2.569491 122 V 1.468267 2.663975 123 V 1.474191 2.657860 124 V 1.542955 2.785856 125 V 1.579801 2.915085 126 V 1.626947 2.794038 127 V 1.652667 2.853293 128 V 1.657969 2.801512 129 V 1.715695 2.858094 130 V 1.720031 2.979781 131 V 1.760649 2.882347 132 V 1.762325 3.100513 133 V 1.784958 2.989760 134 V 1.854318 3.081114 135 V 1.873968 3.268730 136 V 1.895763 3.240525 137 V 1.898717 3.410135 138 V 1.936239 3.826080 139 V 1.962604 3.352510 140 V 1.986600 3.398942 141 V 1.990844 3.568091 142 V 2.013374 3.361087 143 V 2.025933 3.562226 144 V 2.040533 3.743793 145 V 2.078109 3.532292 146 V 2.086209 3.418680 147 V 2.119454 3.517649 148 V 2.160054 3.641930 149 V 2.167843 3.647825 150 V 2.205474 3.523647 151 V 2.239047 3.553664 152 V 2.245721 3.645174 153 V 2.283932 3.621631 154 V 2.293559 3.651471 155 V 2.317967 3.663216 156 V 2.325489 3.605403 157 V 2.365746 3.760509 158 V 2.407877 3.698584 159 V 2.417074 3.850551 160 V 2.443676 3.862239 161 V 2.461650 3.846636 162 V 2.467841 3.869632 163 V 2.506407 3.923292 164 V 2.549202 3.972740 165 V 2.598905 4.324155 166 V 2.643684 4.429377 167 V 2.659909 4.247277 168 V 2.686287 4.272075 169 V 2.698450 4.322277 170 V 2.703123 4.410085 171 V 2.733765 4.249421 172 V 2.760960 4.302951 173 V 2.845621 4.517837 174 V 2.868344 4.630853 175 V 2.870648 4.607390 176 V 2.945103 4.774536 177 V 3.131258 4.948730 178 V 3.145687 4.837933 179 V 4.019049 10.865326 180 V 4.118370 10.610994 181 V 4.153283 10.154756 182 V 4.243116 10.262448 183 V 4.286397 10.372877 184 V 4.388975 10.560476 185 V 4.425240 10.524156 186 V 4.462499 10.417958 187 V 4.518127 10.542256 188 V 4.640240 10.701370 189 V 4.883247 11.597862 Total kinetic energy from orbitals= 4.958430744992D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 155.941 0.044 175.107 -13.206 0.059 165.656 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 -0.004411440 -0.020259837 0.016406544 2 6 0.004395837 0.002427508 -0.015339895 3 6 0.004436296 -0.002408215 -0.015377925 4 6 -0.004301266 0.020283500 0.016398540 5 6 0.010453755 0.012776604 0.015165752 6 1 0.000460898 -0.004017888 -0.012033175 7 6 0.010435185 -0.012797511 0.015172548 8 1 0.000458138 0.003996841 -0.012057251 9 1 -0.001378560 0.000094967 0.003795555 10 1 -0.001382388 -0.000144468 0.003790233 11 6 -0.013999228 -0.008822343 0.000144162 12 1 0.000655312 -0.000304526 0.004991692 13 1 0.005890380 0.002529960 -0.003846248 14 6 -0.014012196 0.008869639 0.000207880 15 1 0.000671209 0.000289738 0.004985738 16 1 0.005891707 -0.002532735 -0.003850125 17 1 0.001250856 0.000951933 -0.000642491 18 1 0.001240373 -0.000955313 -0.000651715 19 8 0.003732691 -0.018135943 -0.000390979 20 8 0.003708963 0.018123262 -0.000342747 21 6 -0.023538581 0.000050766 -0.021288689 22 1 0.000783330 -0.000012376 0.007573034 23 1 0.008558730 -0.000003565 -0.002810439 ------------------------------------------------------------------- Cartesian Forces: Max 0.023538581 RMS 0.009192137 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015564990 RMS 0.003579157 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 --- -0.03355 0.00015 0.00216 0.00218 0.00303 Eigenvalues --- 0.00633 0.00945 0.01396 0.01413 0.01533 Eigenvalues --- 0.01601 0.01985 0.02091 0.02172 0.02825 Eigenvalues --- 0.03049 0.03322 0.03607 0.03812 0.03913 Eigenvalues --- 0.04296 0.04442 0.04587 0.05600 0.05742 Eigenvalues --- 0.06044 0.06831 0.07082 0.07812 0.07948 Eigenvalues --- 0.09242 0.09452 0.09915 0.10913 0.11265 Eigenvalues --- 0.11726 0.11975 0.12881 0.14952 0.17476 Eigenvalues --- 0.22241 0.22852 0.23547 0.25218 0.26114 Eigenvalues --- 0.28189 0.28401 0.29720 0.30093 0.30442 Eigenvalues --- 0.31069 0.32717 0.33731 0.35129 0.35151 Eigenvalues --- 0.35973 0.36068 0.36367 0.36581 0.37845 Eigenvalues --- 0.41762 0.43647 0.45812 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D63 D66 1 -0.51781 -0.51650 -0.18326 0.18312 0.13611 D74 D3 D33 D20 D6 1 -0.13572 0.13251 -0.13224 -0.12601 0.12593 RFO step: Lambda0=9.470417004D-04 Lambda=-1.44923179D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.04285699 RMS(Int)= 0.00062202 Iteration 2 RMS(Cart)= 0.00054827 RMS(Int)= 0.00027827 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59935 0.01472 0.00000 0.01187 0.01176 2.61111 R2 2.68817 -0.01381 0.00000 -0.01657 -0.01679 2.67138 R3 2.05238 0.00056 0.00000 0.00207 0.00207 2.05444 R4 4.10294 0.00717 0.00000 0.16562 0.16560 4.26854 R5 2.05945 -0.00073 0.00000 -0.00167 -0.00167 2.05778 R6 2.85258 0.00326 0.00000 0.00753 0.00727 2.85985 R7 2.59903 0.01473 0.00000 0.01197 0.01186 2.61089 R8 4.11019 0.00712 0.00000 0.16444 0.16442 4.27461 R9 2.05932 -0.00069 0.00000 -0.00158 -0.00158 2.05775 R10 2.85235 0.00327 0.00000 0.00763 0.00737 2.85972 R11 2.05243 0.00055 0.00000 0.00204 0.00204 2.05447 R12 2.02605 0.00462 0.00000 0.01070 0.01068 2.03674 R13 2.61870 0.00215 0.00000 -0.00773 -0.00772 2.61099 R14 2.66738 -0.00933 0.00000 -0.03351 -0.03362 2.63376 R15 4.31818 0.00118 0.00000 0.02651 0.02674 4.34492 R16 2.02582 0.00465 0.00000 0.01081 0.01079 2.03661 R17 2.66686 -0.00935 0.00000 -0.03342 -0.03353 2.63333 R18 4.31780 0.00118 0.00000 0.02648 0.02671 4.34451 R19 2.08954 -0.00334 0.00000 -0.01047 -0.01040 2.07914 R20 2.10079 -0.00733 0.00000 -0.02052 -0.02052 2.08028 R21 2.91394 0.00329 0.00000 0.02105 0.02095 2.93489 R22 2.08952 -0.00333 0.00000 -0.01046 -0.01039 2.07912 R23 2.10077 -0.00734 0.00000 -0.02052 -0.02052 2.08025 R24 2.74725 -0.01556 0.00000 -0.05103 -0.05078 2.69647 R25 2.74746 -0.01555 0.00000 -0.05105 -0.05079 2.69667 R26 2.07330 -0.00164 0.00000 0.00284 0.00284 2.07614 R27 2.07455 -0.00397 0.00000 -0.00203 -0.00203 2.07252 A1 2.06332 -0.00017 0.00000 0.00372 0.00358 2.06690 A2 2.11743 -0.00095 0.00000 -0.01418 -0.01420 2.10323 A3 2.08413 0.00082 0.00000 0.00629 0.00616 2.09029 A4 1.68577 0.00376 0.00000 0.01664 0.01681 1.70258 A5 2.10274 -0.00073 0.00000 -0.01128 -0.01155 2.09118 A6 2.10673 -0.00017 0.00000 -0.00183 -0.00157 2.10516 A7 1.70549 -0.00030 0.00000 0.00596 0.00628 1.71178 A8 1.64555 -0.00019 0.00000 -0.00588 -0.00643 1.63912 A9 2.01328 -0.00036 0.00000 0.00683 0.00675 2.02002 A10 1.68430 0.00376 0.00000 0.01684 0.01701 1.70131 A11 2.10302 -0.00072 0.00000 -0.01133 -0.01161 2.09141 A12 2.10723 -0.00018 0.00000 -0.00194 -0.00169 2.10555 A13 1.70576 -0.00031 0.00000 0.00604 0.00636 1.71213 A14 1.64435 -0.00018 0.00000 -0.00569 -0.00625 1.63811 A15 2.01339 -0.00035 0.00000 0.00686 0.00678 2.02016 A16 2.06347 -0.00014 0.00000 0.00380 0.00366 2.06714 A17 2.08403 0.00081 0.00000 0.00633 0.00619 2.09022 A18 2.11744 -0.00097 0.00000 -0.01428 -0.01430 2.10315 A19 1.48053 0.00107 0.00000 0.01452 0.01351 1.49405 A20 1.88432 -0.00091 0.00000 -0.01053 -0.01022 1.87410 A21 1.76476 0.00500 0.00000 0.02835 0.02814 1.79290 A22 2.32501 -0.00197 0.00000 -0.04341 -0.04328 2.28173 A23 1.95000 0.00304 0.00000 0.03783 0.03747 1.98746 A24 1.91145 -0.00287 0.00000 -0.00568 -0.00578 1.90567 A25 1.81722 -0.00029 0.00000 0.01618 0.01548 1.83270 A26 1.88300 -0.00092 0.00000 -0.01044 -0.01013 1.87287 A27 1.47857 0.00107 0.00000 0.01479 0.01379 1.49237 A28 1.76465 0.00499 0.00000 0.02840 0.02819 1.79283 A29 2.32589 -0.00196 0.00000 -0.04350 -0.04337 2.28252 A30 1.91182 -0.00287 0.00000 -0.00568 -0.00579 1.90603 A31 1.95047 0.00304 0.00000 0.03778 0.03741 1.98787 A32 1.81845 -0.00030 0.00000 0.01597 0.01525 1.83371 A33 1.94054 0.00001 0.00000 -0.00553 -0.00547 1.93507 A34 1.87455 0.00104 0.00000 0.00642 0.00648 1.88103 A35 1.97293 -0.00123 0.00000 -0.00289 -0.00299 1.96994 A36 1.83754 -0.00045 0.00000 0.00156 0.00168 1.83922 A37 1.92680 0.00036 0.00000 0.00121 0.00099 1.92779 A38 1.90543 0.00036 0.00000 -0.00021 -0.00010 1.90533 A39 1.69702 0.00359 0.00000 0.04461 0.04441 1.74144 A40 1.97287 -0.00122 0.00000 -0.00285 -0.00295 1.96992 A41 1.94061 0.00002 0.00000 -0.00553 -0.00547 1.93513 A42 1.87450 0.00102 0.00000 0.00635 0.00640 1.88090 A43 1.92680 0.00034 0.00000 0.00113 0.00092 1.92772 A44 1.90544 0.00037 0.00000 -0.00015 -0.00005 1.90539 A45 1.83757 -0.00044 0.00000 0.00163 0.00174 1.83931 A46 1.69662 0.00359 0.00000 0.04461 0.04441 1.74102 A47 1.86663 0.00093 0.00000 -0.00021 -0.00014 1.86649 A48 1.86663 0.00094 0.00000 -0.00026 -0.00018 1.86645 A49 1.85827 0.00389 0.00000 0.01405 0.01398 1.87224 A50 1.88725 0.00100 0.00000 0.02005 0.01952 1.90678 A51 1.89651 0.00139 0.00000 0.01772 0.01734 1.91385 A52 1.88724 0.00099 0.00000 0.02002 0.01949 1.90674 A53 1.89630 0.00139 0.00000 0.01771 0.01733 1.91363 A54 2.03096 -0.00769 0.00000 -0.08208 -0.08198 1.94898 D1 -1.14525 0.00128 0.00000 -0.00026 0.00026 -1.14498 D2 -2.94281 -0.00055 0.00000 -0.01496 -0.01465 -2.95746 D3 0.58222 0.00335 0.00000 0.00270 0.00273 0.58495 D4 1.79069 -0.00028 0.00000 -0.02264 -0.02226 1.76843 D5 -0.00687 -0.00211 0.00000 -0.03734 -0.03717 -0.04404 D6 -2.76503 0.00179 0.00000 -0.01967 -0.01979 -2.78482 D7 -0.00062 -0.00001 0.00000 0.00005 0.00005 -0.00056 D8 2.93970 -0.00173 0.00000 -0.02423 -0.02464 2.91505 D9 -2.94058 0.00173 0.00000 0.02447 0.02487 -2.91571 D10 -0.00027 0.00001 0.00000 0.00018 0.00017 -0.00010 D11 -2.94308 -0.00311 0.00000 -0.05120 -0.05122 -2.99430 D12 1.00311 -0.00122 0.00000 -0.00815 -0.00810 0.99501 D13 -1.00292 0.00007 0.00000 -0.01068 -0.01041 -1.01333 D14 -0.81262 -0.00306 0.00000 -0.05767 -0.05769 -0.87031 D15 3.13356 -0.00117 0.00000 -0.01463 -0.01457 3.11899 D16 1.12753 0.00012 0.00000 -0.01716 -0.01688 1.11065 D17 1.21762 -0.00350 0.00000 -0.05091 -0.05109 1.16653 D18 -1.11938 -0.00161 0.00000 -0.00787 -0.00797 -1.12735 D19 -3.12541 -0.00032 0.00000 -0.01040 -0.01028 -3.13569 D20 -0.55474 -0.00288 0.00000 -0.00054 -0.00057 -0.55531 D21 -2.73331 -0.00240 0.00000 0.00450 0.00474 -2.72857 D22 1.54808 -0.00247 0.00000 0.00182 0.00189 1.54997 D23 1.19530 0.00140 0.00000 0.01509 0.01496 1.21026 D24 -0.98326 0.00188 0.00000 0.02013 0.02026 -0.96300 D25 -2.98506 0.00181 0.00000 0.01745 0.01741 -2.96765 D26 2.95166 0.00091 0.00000 0.01996 0.01988 2.97155 D27 0.77310 0.00139 0.00000 0.02500 0.02519 0.79829 D28 -1.22870 0.00132 0.00000 0.02232 0.02234 -1.20636 D29 1.14443 -0.00125 0.00000 0.00051 -0.00002 1.14441 D30 -1.79185 0.00029 0.00000 0.02275 0.02237 -1.76948 D31 2.94145 0.00057 0.00000 0.01544 0.01512 2.95657 D32 0.00517 0.00211 0.00000 0.03768 0.03751 0.04268 D33 -0.58082 -0.00334 0.00000 -0.00279 -0.00281 -0.58363 D34 2.76609 -0.00179 0.00000 0.01945 0.01958 2.78567 D35 -1.00371 0.00124 0.00000 0.00827 0.00823 -0.99549 D36 2.94248 0.00312 0.00000 0.05126 0.05128 2.99377 D37 1.00219 -0.00005 0.00000 0.01082 0.01055 1.01274 D38 -3.13417 0.00118 0.00000 0.01475 0.01470 -3.11948 D39 0.81202 0.00306 0.00000 0.05774 0.05776 0.86978 D40 -1.12827 -0.00011 0.00000 0.01730 0.01702 -1.11125 D41 1.11884 0.00162 0.00000 0.00792 0.00803 1.12687 D42 -1.21815 0.00349 0.00000 0.05091 0.05109 -1.16706 D43 3.12474 0.00032 0.00000 0.01047 0.01035 3.13509 D44 2.73144 0.00241 0.00000 -0.00434 -0.00457 2.72686 D45 -1.54999 0.00247 0.00000 -0.00169 -0.00176 -1.55176 D46 0.55289 0.00287 0.00000 0.00063 0.00066 0.55354 D47 0.98377 -0.00188 0.00000 -0.02030 -0.02043 0.96334 D48 2.98553 -0.00182 0.00000 -0.01766 -0.01762 2.96791 D49 -1.19478 -0.00142 0.00000 -0.01534 -0.01520 -1.20998 D50 -0.77232 -0.00138 0.00000 -0.02535 -0.02554 -0.79786 D51 1.22944 -0.00132 0.00000 -0.02271 -0.02273 1.20671 D52 -2.95087 -0.00092 0.00000 -0.02039 -0.02031 -2.97118 D53 -0.76180 0.00240 0.00000 0.04886 0.04882 -0.71298 D54 1.15577 0.00169 0.00000 0.03765 0.03738 1.19316 D55 -2.50573 -0.00333 0.00000 0.01353 0.01287 -2.49286 D56 0.00036 0.00000 0.00000 -0.00004 -0.00004 0.00032 D57 1.74289 -0.00033 0.00000 -0.01038 -0.01066 1.73222 D58 -1.90603 -0.00400 0.00000 -0.02520 -0.02502 -1.93105 D59 -1.74592 0.00034 0.00000 0.01096 0.01123 -1.73469 D60 -0.00339 0.00001 0.00000 0.00062 0.00061 -0.00279 D61 2.63087 -0.00366 0.00000 -0.01421 -0.01375 2.61712 D62 1.90737 0.00401 0.00000 0.02502 0.02484 1.93221 D63 -2.63330 0.00367 0.00000 0.01468 0.01422 -2.61908 D64 0.00097 0.00001 0.00000 -0.00014 -0.00014 0.00083 D65 1.90366 0.00049 0.00000 0.00910 0.00910 1.91277 D66 -2.82934 0.00420 0.00000 0.04327 0.04370 -2.78564 D67 -0.08204 0.00021 0.00000 0.00960 0.00945 -0.07259 D68 0.48932 -0.00241 0.00000 -0.04939 -0.05048 0.43884 D69 0.76218 -0.00240 0.00000 -0.04881 -0.04877 0.71341 D70 -1.15188 -0.00168 0.00000 -0.03818 -0.03791 -1.18979 D71 2.50521 0.00332 0.00000 -0.01339 -0.01272 2.49249 D72 -1.90380 -0.00050 0.00000 -0.00900 -0.00901 -1.91282 D73 0.08049 -0.00022 0.00000 -0.00939 -0.00923 0.07127 D74 2.83130 -0.00420 0.00000 -0.04345 -0.04390 2.78739 D75 -0.49061 0.00241 0.00000 0.04948 0.05057 -0.44004 D76 -0.55360 0.00001 0.00000 -0.02737 -0.02731 -0.58091 D77 -2.57827 -0.00096 0.00000 -0.03311 -0.03319 -2.61146 D78 1.65066 -0.00132 0.00000 -0.03435 -0.03452 1.61614 D79 0.00101 0.00000 0.00000 -0.00007 -0.00007 0.00094 D80 2.18705 -0.00064 0.00000 -0.00866 -0.00881 2.17825 D81 -2.08408 -0.00076 0.00000 -0.00615 -0.00622 -2.09030 D82 -2.18497 0.00063 0.00000 0.00848 0.00862 -2.17635 D83 0.00107 0.00000 0.00000 -0.00011 -0.00011 0.00096 D84 2.01312 -0.00012 0.00000 0.00240 0.00248 2.01560 D85 2.08620 0.00076 0.00000 0.00604 0.00610 2.09231 D86 -2.01094 0.00012 0.00000 -0.00255 -0.00263 -2.01357 D87 0.00111 0.00000 0.00000 -0.00004 -0.00004 0.00107 D88 0.55233 0.00001 0.00000 0.02770 0.02763 0.57997 D89 -1.65190 0.00133 0.00000 0.03470 0.03485 -1.61705 D90 2.57699 0.00097 0.00000 0.03339 0.03346 2.61045 D91 0.12846 0.00013 0.00000 -0.01359 -0.01349 0.11497 D92 2.15294 0.00375 0.00000 0.02658 0.02694 2.17988 D93 -1.91116 -0.00425 0.00000 -0.05061 -0.05088 -1.96204 D94 -0.12789 -0.00012 0.00000 0.01352 0.01342 -0.11447 D95 -2.15238 -0.00375 0.00000 -0.02667 -0.02703 -2.17941 D96 1.91186 0.00426 0.00000 0.05055 0.05081 1.96268 Item Value Threshold Converged? Maximum Force 0.015565 0.000450 NO RMS Force 0.003579 0.000300 NO Maximum Displacement 0.220721 0.001800 NO RMS Displacement 0.042776 0.001200 NO Predicted change in Energy=-7.563225D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809714 -0.081733 0.044684 2 6 0 -1.190443 0.577613 -1.108364 3 6 0 -1.193961 -2.151673 -1.110795 4 6 0 -0.811242 -1.495365 0.043186 5 6 0 0.524887 -0.095006 -2.415064 6 1 0 0.143122 0.609414 -3.135957 7 6 0 0.524889 -1.476679 -2.417207 8 1 0 0.141404 -2.179469 -3.138675 9 1 0 -1.040872 -3.226160 -1.198955 10 1 0 -1.035723 1.652101 -1.193850 11 6 0 -2.250354 -1.561434 -2.019486 12 1 0 -2.143689 -1.944751 -3.045257 13 1 0 -3.231081 -1.922360 -1.673447 14 6 0 -2.248870 -0.008356 -2.017565 15 1 0 -2.142449 0.377218 -3.042505 16 1 0 -3.228504 0.353644 -1.669597 17 1 0 -0.319284 0.456592 0.851909 18 1 0 -0.321876 -2.036404 0.849260 19 8 0 1.640766 0.361964 -1.716159 20 8 0 1.639869 -1.936202 -1.718994 21 6 0 2.300469 -0.787964 -1.188393 22 1 0 3.348250 -0.787972 -1.518809 23 1 0 2.220804 -0.789404 -0.094561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381742 0.000000 3 C 2.401547 2.729289 0.000000 4 C 1.413634 2.401478 1.381624 0.000000 5 C 2.798517 2.258814 2.980844 3.128776 0.000000 6 H 3.391468 2.427044 3.675959 3.930376 1.077794 7 C 3.128569 2.979186 2.262028 2.799844 1.381674 8 H 3.929236 3.673892 2.428224 3.391132 2.239566 9 H 3.389320 3.807790 1.088913 2.142730 3.706028 10 H 2.142715 1.088931 3.807970 3.389276 2.641828 11 C 2.919890 2.555205 1.513297 2.515954 3.163677 12 H 3.846825 3.320023 2.164935 3.393500 3.307566 13 H 3.493265 3.276185 2.125799 2.997461 4.242230 14 C 2.515835 1.513365 2.555166 2.919703 2.803434 15 H 3.393752 2.165034 3.320606 3.847098 2.780532 16 H 2.996474 2.125755 3.275399 3.492221 3.852914 17 H 1.087165 2.148543 3.379395 2.169376 3.419064 18 H 2.169347 3.379317 2.148402 1.087179 3.891252 19 O 3.049965 2.903733 3.836732 3.543629 1.393727 20 O 3.542608 3.834424 2.906359 3.050830 2.262233 21 C 3.419427 3.749356 3.751901 3.420519 2.266628 22 H 4.497994 4.757418 4.760025 4.499068 3.042180 23 H 3.115161 3.812236 3.814331 3.116193 2.956866 6 7 8 9 10 6 H 0.000000 7 C 2.239226 0.000000 8 H 2.788885 1.077725 0.000000 9 H 4.457067 2.645076 2.501170 0.000000 10 H 2.499730 3.704238 4.455211 4.878266 0.000000 11 C 3.418744 2.804877 2.712020 2.215272 3.533243 12 H 3.429503 2.781159 2.299014 2.503407 4.194359 13 H 4.464758 3.854753 3.686008 2.592692 4.222130 14 C 2.711838 3.163767 3.418191 3.533220 2.215254 15 H 2.299235 3.307964 3.429560 4.194816 2.503536 16 H 3.685578 4.242282 4.464429 4.221638 2.592415 17 H 4.017493 3.890666 4.804770 4.276610 2.475411 18 H 4.806093 3.420542 4.017303 2.475410 4.276558 19 O 2.078460 2.262136 3.275748 4.509248 3.016762 20 O 3.275393 1.393501 2.078479 3.020067 4.506716 21 C 3.224875 2.266494 3.225128 4.136360 4.133295 22 H 3.852364 3.041843 3.852804 5.031050 5.027801 23 H 3.939993 2.956883 3.939901 4.218529 4.215964 11 12 13 14 15 11 C 0.000000 12 H 1.100234 0.000000 13 H 1.100835 1.750653 0.000000 14 C 1.553079 2.194730 2.178661 0.000000 15 H 2.194671 2.321972 2.889204 1.100224 0.000000 16 H 2.178697 2.889962 2.276009 1.100821 1.750698 17 H 4.005792 4.927759 4.529393 3.489035 4.300778 18 H 3.489173 4.300542 3.852341 4.005617 4.928071 19 O 4.351123 4.627044 5.380971 3.918833 4.009007 20 O 3.919768 4.009284 4.871183 4.350635 4.627043 21 C 4.690305 4.953447 5.667467 4.689542 4.953271 22 H 5.673913 5.816320 6.678200 5.673122 5.816107 23 H 4.928754 5.393536 5.787877 4.928079 5.393455 16 17 18 19 20 16 H 0.000000 17 H 3.851254 0.000000 18 H 4.528295 2.492998 0.000000 19 O 4.869499 3.231985 4.023122 0.000000 20 O 5.380231 4.021602 3.233329 2.298168 0.000000 21 C 5.666071 3.546104 3.547862 1.426913 1.427018 22 H 6.676805 4.540931 4.542705 2.068044 2.068108 23 H 5.786385 2.983347 2.985134 2.071636 2.071572 21 22 23 21 C 0.000000 22 H 1.098645 0.000000 23 H 1.096730 1.816486 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 -0.711256 0.705396 1.467333 2 6 0 -1.051800 1.364369 0.301574 3 6 0 -1.054969 -1.364918 0.299819 4 6 0 -0.712596 -0.708237 1.466196 5 6 0 0.707914 0.691554 -0.944608 6 1 0 0.351332 1.395727 -1.678522 7 6 0 0.708122 -0.690119 -0.946346 8 1 0 0.349976 -1.393157 -1.680485 9 1 0 -0.898810 -2.439414 0.217339 10 1 0 -0.894308 2.438849 0.221196 11 6 0 -2.079244 -0.775052 -0.645162 12 1 0 -1.937005 -1.158654 -1.666501 13 1 0 -3.071356 -1.135983 -0.333265 14 6 0 -2.077977 0.778026 -0.643644 15 1 0 -1.936083 1.163316 -1.664384 16 1 0 -3.069132 1.140023 -0.329992 17 1 0 -0.249190 1.244005 2.290937 18 1 0 -0.251450 -1.248992 2.288927 19 8 0 1.798819 1.148845 -0.207528 20 8 0 1.798242 -1.149322 -0.209722 21 6 0 2.439918 -0.000862 0.343152 22 1 0 3.498536 -0.000855 0.049301 23 1 0 2.322336 -0.001996 1.433561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9351298 1.0360168 0.9624620 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 653.4689518521 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endo_TS_3_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.000148 0.016385 -0.000045 Ang= 1.88 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) = -500.488394303 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 -0.002685888 -0.004055727 0.004225878 2 6 0.001568919 0.000225396 -0.004140846 3 6 0.001605678 -0.000208384 -0.004169792 4 6 -0.002658487 0.004060225 0.004220204 5 6 0.002046535 0.005058491 0.004143062 6 1 0.000644292 -0.003200772 -0.004818571 7 6 0.001988172 -0.005074563 0.004172310 8 1 0.000665250 0.003198787 -0.004832436 9 1 -0.000774510 -0.000147132 0.001959268 10 1 -0.000769114 0.000134360 0.001951047 11 6 -0.003641634 -0.001939954 0.000254087 12 1 0.000416556 -0.000852950 0.001615233 13 1 0.000838759 0.000470409 -0.000904701 14 6 -0.003648959 0.001948541 0.000266578 15 1 0.000423135 0.000853007 0.001615633 16 1 0.000837312 -0.000473504 -0.000905719 17 1 0.000715073 0.000195533 -0.000430608 18 1 0.000711593 -0.000196703 -0.000431343 19 8 0.001333083 -0.002602596 -0.000294413 20 8 0.001323821 0.002601812 -0.000289913 21 6 -0.003922660 0.000009872 -0.004806747 22 1 0.000580046 -0.000003286 0.001927503 23 1 0.002403029 -0.000000861 -0.000325712 ------------------------------------------------------------------- Cartesian Forces: Max 0.005074563 RMS 0.002423645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003352533 RMS 0.000947338 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 --- -0.03352 0.00015 0.00216 0.00228 0.00303 Eigenvalues --- 0.00632 0.00945 0.01398 0.01413 0.01515 Eigenvalues --- 0.01599 0.01984 0.02091 0.02142 0.02825 Eigenvalues --- 0.03049 0.03321 0.03598 0.03796 0.03913 Eigenvalues --- 0.04264 0.04441 0.04584 0.05597 0.05741 Eigenvalues --- 0.06027 0.06576 0.07081 0.07839 0.07950 Eigenvalues --- 0.09192 0.09449 0.09910 0.10910 0.11262 Eigenvalues --- 0.11724 0.11969 0.12877 0.14949 0.17453 Eigenvalues --- 0.22237 0.22861 0.23545 0.25224 0.26108 Eigenvalues --- 0.28179 0.28378 0.29717 0.30092 0.30452 Eigenvalues --- 0.31011 0.32718 0.33728 0.35129 0.35151 Eigenvalues --- 0.35972 0.36065 0.36385 0.36569 0.37845 Eigenvalues --- 0.41765 0.43645 0.45764 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D63 D66 1 0.52516 0.52387 0.17579 -0.17566 -0.13879 D74 D3 D33 D20 D6 1 0.13843 -0.13027 0.13002 0.12347 -0.12328 RFO step: Lambda0=1.764924221D-05 Lambda=-2.90701026D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03130089 RMS(Int)= 0.00064521 Iteration 2 RMS(Cart)= 0.00057594 RMS(Int)= 0.00040354 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00040354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61111 0.00321 0.00000 0.00212 0.00220 2.61331 R2 2.67138 -0.00263 0.00000 -0.00214 -0.00199 2.66940 R3 2.05444 0.00010 0.00000 0.00059 0.00059 2.05503 R4 4.26854 0.00335 0.00000 0.08526 0.08489 4.35343 R5 2.05778 -0.00013 0.00000 -0.00022 -0.00022 2.05756 R6 2.85985 0.00072 0.00000 0.00208 0.00173 2.86158 R7 2.61089 0.00321 0.00000 0.00229 0.00236 2.61325 R8 4.27461 0.00333 0.00000 0.08200 0.08159 4.35621 R9 2.05775 -0.00012 0.00000 -0.00020 -0.00020 2.05755 R10 2.85972 0.00073 0.00000 0.00217 0.00179 2.86151 R11 2.05447 0.00010 0.00000 0.00057 0.00057 2.05504 R12 2.03674 0.00097 0.00000 0.00423 0.00421 2.04094 R13 2.61099 0.00134 0.00000 -0.00224 -0.00256 2.60842 R14 2.63376 -0.00063 0.00000 -0.00753 -0.00753 2.62624 R15 4.34492 0.00056 0.00000 0.03806 0.03855 4.38348 R16 2.03661 0.00097 0.00000 0.00432 0.00429 2.04090 R17 2.63333 -0.00064 0.00000 -0.00727 -0.00725 2.62608 R18 4.34451 0.00056 0.00000 0.03803 0.03854 4.38304 R19 2.07914 -0.00063 0.00000 -0.00325 -0.00308 2.07607 R20 2.08028 -0.00119 0.00000 -0.00376 -0.00376 2.07652 R21 2.93489 0.00085 0.00000 0.00925 0.00944 2.94433 R22 2.07912 -0.00063 0.00000 -0.00326 -0.00309 2.07603 R23 2.08025 -0.00119 0.00000 -0.00374 -0.00374 2.07651 R24 2.69647 -0.00200 0.00000 -0.00417 -0.00419 2.69229 R25 2.69667 -0.00200 0.00000 -0.00430 -0.00432 2.69235 R26 2.07614 -0.00003 0.00000 0.00231 0.00231 2.07845 R27 2.07252 -0.00050 0.00000 0.00082 0.00082 2.07334 A1 2.06690 -0.00008 0.00000 0.00182 0.00173 2.06863 A2 2.10323 -0.00030 0.00000 -0.00638 -0.00642 2.09681 A3 2.09029 0.00025 0.00000 0.00042 0.00032 2.09061 A4 1.70258 0.00134 0.00000 0.00684 0.00715 1.70973 A5 2.09118 -0.00030 0.00000 -0.01088 -0.01102 2.08016 A6 2.10516 -0.00019 0.00000 -0.00182 -0.00168 2.10347 A7 1.71178 0.00001 0.00000 0.01597 0.01609 1.72786 A8 1.63912 -0.00009 0.00000 -0.00198 -0.00252 1.63660 A9 2.02002 -0.00001 0.00000 0.00478 0.00461 2.02463 A10 1.70131 0.00135 0.00000 0.00753 0.00783 1.70914 A11 2.09141 -0.00030 0.00000 -0.01103 -0.01119 2.08022 A12 2.10555 -0.00019 0.00000 -0.00200 -0.00186 2.10369 A13 1.71213 0.00001 0.00000 0.01608 0.01620 1.72833 A14 1.63811 -0.00008 0.00000 -0.00154 -0.00208 1.63602 A15 2.02016 -0.00001 0.00000 0.00467 0.00449 2.02465 A16 2.06714 -0.00007 0.00000 0.00169 0.00160 2.06874 A17 2.09022 0.00025 0.00000 0.00048 0.00038 2.09060 A18 2.10315 -0.00031 0.00000 -0.00635 -0.00639 2.09676 A19 1.49405 0.00056 0.00000 0.03632 0.03629 1.53033 A20 1.87410 -0.00040 0.00000 -0.00520 -0.00508 1.86902 A21 1.79290 0.00181 0.00000 0.01524 0.01493 1.80782 A22 2.28173 -0.00110 0.00000 -0.04939 -0.04973 2.23200 A23 1.98746 0.00097 0.00000 0.02490 0.02416 2.01162 A24 1.90567 -0.00067 0.00000 0.00212 0.00210 1.90777 A25 1.83270 0.00004 0.00000 -0.00370 -0.00540 1.82730 A26 1.87287 -0.00040 0.00000 -0.00452 -0.00435 1.86853 A27 1.49237 0.00056 0.00000 0.03754 0.03755 1.52992 A28 1.79283 0.00180 0.00000 0.01549 0.01515 1.80799 A29 2.28252 -0.00110 0.00000 -0.04991 -0.05029 2.23223 A30 1.90603 -0.00067 0.00000 0.00190 0.00185 1.90787 A31 1.98787 0.00097 0.00000 0.02465 0.02385 2.01172 A32 1.83371 0.00004 0.00000 -0.00458 -0.00634 1.82737 A33 1.93507 -0.00015 0.00000 -0.00825 -0.00844 1.92663 A34 1.88103 0.00032 0.00000 0.00385 0.00380 1.88482 A35 1.96994 -0.00025 0.00000 -0.00056 -0.00057 1.96937 A36 1.83922 -0.00005 0.00000 -0.00055 -0.00038 1.83884 A37 1.92779 0.00008 0.00000 0.00617 0.00615 1.93393 A38 1.90533 0.00007 0.00000 -0.00061 -0.00050 1.90483 A39 1.74144 0.00136 0.00000 0.03110 0.03071 1.77215 A40 1.96992 -0.00025 0.00000 -0.00054 -0.00056 1.96936 A41 1.93513 -0.00015 0.00000 -0.00825 -0.00843 1.92670 A42 1.88090 0.00032 0.00000 0.00388 0.00383 1.88473 A43 1.92772 0.00008 0.00000 0.00620 0.00618 1.93389 A44 1.90539 0.00007 0.00000 -0.00066 -0.00054 1.90485 A45 1.83931 -0.00004 0.00000 -0.00060 -0.00042 1.83889 A46 1.74102 0.00136 0.00000 0.03096 0.03057 1.77159 A47 1.86649 0.00042 0.00000 -0.00255 -0.00279 1.86370 A48 1.86645 0.00043 0.00000 -0.00253 -0.00275 1.86369 A49 1.87224 0.00051 0.00000 0.00607 0.00579 1.87803 A50 1.90678 0.00041 0.00000 0.00728 0.00718 1.91396 A51 1.91385 0.00048 0.00000 0.00289 0.00301 1.91686 A52 1.90674 0.00040 0.00000 0.00728 0.00719 1.91393 A53 1.91363 0.00048 0.00000 0.00303 0.00315 1.91678 A54 1.94898 -0.00217 0.00000 -0.02525 -0.02525 1.92373 D1 -1.14498 0.00038 0.00000 -0.00037 -0.00002 -1.14500 D2 -2.95746 -0.00039 0.00000 -0.02055 -0.02034 -2.97780 D3 0.58495 0.00106 0.00000 0.00111 0.00104 0.58598 D4 1.76843 -0.00023 0.00000 -0.02075 -0.02050 1.74794 D5 -0.04404 -0.00100 0.00000 -0.04092 -0.04082 -0.08486 D6 -2.78482 0.00046 0.00000 -0.01926 -0.01944 -2.80426 D7 -0.00056 0.00000 0.00000 0.00042 0.00042 -0.00014 D8 2.91505 -0.00067 0.00000 -0.02094 -0.02112 2.89394 D9 -2.91571 0.00067 0.00000 0.02156 0.02173 -2.89398 D10 -0.00010 0.00000 0.00000 0.00019 0.00019 0.00009 D11 -2.99430 -0.00143 0.00000 -0.04407 -0.04436 -3.03866 D12 0.99501 -0.00038 0.00000 -0.00340 -0.00348 0.99153 D13 -1.01333 -0.00029 0.00000 -0.01059 -0.01055 -1.02388 D14 -0.87031 -0.00140 0.00000 -0.04978 -0.04994 -0.92025 D15 3.11899 -0.00036 0.00000 -0.00912 -0.00906 3.10994 D16 1.11065 -0.00027 0.00000 -0.01631 -0.01612 1.09453 D17 1.16653 -0.00143 0.00000 -0.04293 -0.04329 1.12324 D18 -1.12735 -0.00039 0.00000 -0.00226 -0.00241 -1.12976 D19 -3.13569 -0.00030 0.00000 -0.00945 -0.00948 3.13801 D20 -0.55531 -0.00095 0.00000 -0.00037 -0.00032 -0.55563 D21 -2.72857 -0.00076 0.00000 -0.00177 -0.00155 -2.73012 D22 1.54997 -0.00081 0.00000 0.00111 0.00126 1.55123 D23 1.21026 0.00054 0.00000 0.00612 0.00622 1.21647 D24 -0.96300 0.00074 0.00000 0.00472 0.00499 -0.95801 D25 -2.96765 0.00068 0.00000 0.00760 0.00780 -2.95985 D26 2.97155 0.00051 0.00000 0.02382 0.02378 2.99533 D27 0.79829 0.00070 0.00000 0.02242 0.02256 0.82085 D28 -1.20636 0.00065 0.00000 0.02530 0.02537 -1.18099 D29 1.14441 -0.00037 0.00000 0.00054 0.00017 1.14458 D30 -1.76948 0.00023 0.00000 0.02114 0.02088 -1.74860 D31 2.95657 0.00040 0.00000 0.02123 0.02101 2.97758 D32 0.04268 0.00100 0.00000 0.04184 0.04172 0.08440 D33 -0.58363 -0.00106 0.00000 -0.00186 -0.00178 -0.58542 D34 2.78567 -0.00046 0.00000 0.01875 0.01893 2.80459 D35 -0.99549 0.00039 0.00000 0.00356 0.00364 -0.99184 D36 2.99377 0.00143 0.00000 0.04429 0.04458 3.03834 D37 1.01274 0.00030 0.00000 0.01086 0.01082 1.02355 D38 -3.11948 0.00037 0.00000 0.00926 0.00920 -3.11027 D39 0.86978 0.00140 0.00000 0.04999 0.05014 0.91991 D40 -1.11125 0.00027 0.00000 0.01656 0.01638 -1.09488 D41 1.12687 0.00039 0.00000 0.00242 0.00259 1.12946 D42 -1.16706 0.00143 0.00000 0.04315 0.04352 -1.12354 D43 3.13509 0.00030 0.00000 0.00973 0.00976 -3.13833 D44 2.72686 0.00076 0.00000 0.00229 0.00207 2.72893 D45 -1.55176 0.00081 0.00000 -0.00055 -0.00071 -1.55247 D46 0.55354 0.00095 0.00000 0.00095 0.00090 0.55444 D47 0.96334 -0.00074 0.00000 -0.00525 -0.00552 0.95782 D48 2.96791 -0.00069 0.00000 -0.00809 -0.00829 2.95962 D49 -1.20998 -0.00054 0.00000 -0.00659 -0.00668 -1.21666 D50 -0.79786 -0.00070 0.00000 -0.02326 -0.02340 -0.82126 D51 1.20671 -0.00065 0.00000 -0.02611 -0.02618 1.18053 D52 -2.97118 -0.00051 0.00000 -0.02461 -0.02457 -2.99575 D53 -0.71298 0.00121 0.00000 0.05210 0.05219 -0.66079 D54 1.19316 0.00092 0.00000 0.06650 0.06491 1.25807 D55 -2.49286 -0.00103 0.00000 0.01921 0.01814 -2.47472 D56 0.00032 0.00000 0.00000 -0.00010 -0.00010 0.00022 D57 1.73222 -0.00009 0.00000 0.02542 0.02455 1.75677 D58 -1.93105 -0.00158 0.00000 -0.01668 -0.01636 -1.94741 D59 -1.73469 0.00010 0.00000 -0.02333 -0.02251 -1.75719 D60 -0.00279 0.00001 0.00000 0.00219 0.00214 -0.00064 D61 2.61712 -0.00148 0.00000 -0.03991 -0.03876 2.57836 D62 1.93221 0.00158 0.00000 0.01597 0.01565 1.94786 D63 -2.61908 0.00149 0.00000 0.04149 0.04030 -2.57878 D64 0.00083 0.00000 0.00000 -0.00060 -0.00061 0.00022 D65 1.91277 0.00026 0.00000 0.02564 0.02552 1.93828 D66 -2.78564 0.00191 0.00000 0.07881 0.07954 -2.70610 D67 -0.07259 0.00011 0.00000 0.02336 0.02319 -0.04940 D68 0.43884 -0.00134 0.00000 -0.07529 -0.07598 0.36286 D69 0.71341 -0.00120 0.00000 -0.05232 -0.05242 0.66099 D70 -1.18979 -0.00093 0.00000 -0.06880 -0.06718 -1.25696 D71 2.49249 0.00103 0.00000 -0.01868 -0.01758 2.47491 D72 -1.91282 -0.00026 0.00000 -0.02547 -0.02539 -1.93821 D73 0.07127 -0.00011 0.00000 -0.02240 -0.02222 0.04904 D74 2.78739 -0.00191 0.00000 -0.08004 -0.08086 2.70654 D75 -0.44004 0.00134 0.00000 0.07591 0.07658 -0.36345 D76 -0.58091 -0.00033 0.00000 -0.03328 -0.03380 -0.61471 D77 -2.61146 -0.00062 0.00000 -0.03342 -0.03390 -2.64536 D78 1.61614 -0.00071 0.00000 -0.03551 -0.03623 1.57991 D79 0.00094 0.00000 0.00000 -0.00024 -0.00024 0.00070 D80 2.17825 -0.00032 0.00000 -0.00672 -0.00700 2.17125 D81 -2.09030 -0.00029 0.00000 -0.00433 -0.00434 -2.09464 D82 -2.17635 0.00032 0.00000 0.00628 0.00656 -2.16979 D83 0.00096 0.00000 0.00000 -0.00020 -0.00019 0.00076 D84 2.01560 0.00003 0.00000 0.00219 0.00247 2.01806 D85 2.09231 0.00029 0.00000 0.00383 0.00384 2.09615 D86 -2.01357 -0.00003 0.00000 -0.00265 -0.00292 -2.01649 D87 0.00107 0.00000 0.00000 -0.00026 -0.00026 0.00081 D88 0.57997 0.00034 0.00000 0.03398 0.03448 0.61445 D89 -1.61705 0.00072 0.00000 0.03616 0.03686 -1.58020 D90 2.61045 0.00062 0.00000 0.03413 0.03459 2.64504 D91 0.11497 -0.00011 0.00000 -0.03638 -0.03620 0.07877 D92 2.17988 0.00088 0.00000 -0.02036 -0.02030 2.15957 D93 -1.96204 -0.00124 0.00000 -0.04514 -0.04507 -2.00711 D94 -0.11447 0.00011 0.00000 0.03602 0.03584 -0.07864 D95 -2.17941 -0.00088 0.00000 0.02000 0.01994 -2.15946 D96 1.96268 0.00124 0.00000 0.04469 0.04462 2.00730 Item Value Threshold Converged? Maximum Force 0.003353 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.184554 0.001800 NO RMS Displacement 0.031222 0.001200 NO Predicted change in Energy=-1.614533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855462 -0.082057 0.068279 2 6 0 -1.216372 0.579926 -1.091008 3 6 0 -1.219012 -2.153510 -1.093886 4 6 0 -0.856757 -1.494639 0.066716 5 6 0 0.549437 -0.095881 -2.407218 6 1 0 0.176185 0.568442 -3.172593 7 6 0 0.548953 -1.476198 -2.408997 8 1 0 0.174818 -2.138467 -3.175690 9 1 0 -1.077360 -3.231099 -1.159028 10 1 0 -1.072941 1.657426 -1.153725 11 6 0 -2.262214 -1.563867 -2.019621 12 1 0 -2.133101 -1.952859 -3.038911 13 1 0 -3.247842 -1.923853 -1.693417 14 6 0 -2.261095 -0.005796 -2.017580 15 1 0 -2.132196 0.385632 -3.035945 16 1 0 -3.245932 0.354764 -1.689638 17 1 0 -0.361753 0.456769 0.873587 18 1 0 -0.364108 -2.036141 0.870882 19 8 0 1.665145 0.362337 -1.716839 20 8 0 1.664077 -1.937083 -1.719617 21 6 0 2.342630 -0.788268 -1.219967 22 1 0 3.382829 -0.788334 -1.577314 23 1 0 2.318465 -0.789629 -0.123072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382904 0.000000 3 C 2.402855 2.733439 0.000000 4 C 1.412583 2.402804 1.382873 0.000000 5 C 2.846404 2.303737 3.014315 3.170845 0.000000 6 H 3.462759 2.504465 3.698192 3.976984 1.080020 7 C 3.170631 3.013488 2.305205 2.847019 1.380318 8 H 3.976636 3.697427 2.505374 3.462927 2.214283 9 H 3.387031 3.814165 1.088809 2.136915 3.746203 10 H 2.136912 1.088813 3.814204 3.386994 2.697673 11 C 2.921308 2.559679 1.514245 2.516527 3.195403 12 H 3.845372 3.324111 2.158458 3.388796 3.323164 13 H 3.495608 3.280042 2.127988 2.999931 4.274381 14 C 2.516431 1.514282 2.559653 2.921149 2.838842 15 H 3.388952 2.158533 3.324567 3.845605 2.796124 16 H 2.999239 2.127949 3.279446 3.494743 3.888808 17 H 1.087475 2.145967 3.379259 2.168884 3.449546 18 H 2.168881 3.379227 2.145914 1.087478 3.917284 19 O 3.120511 2.956713 3.877617 3.604083 1.389744 20 O 3.603577 3.876528 2.958138 3.121113 2.259478 21 C 3.519389 3.815112 3.816422 3.520027 2.259315 22 H 4.601077 4.822995 4.824350 4.601716 3.032547 23 H 3.257466 3.912500 3.913617 3.258082 2.971207 6 7 8 9 10 6 H 0.000000 7 C 2.214179 0.000000 8 H 2.706912 1.079998 0.000000 9 H 4.479099 2.699443 2.613181 0.000000 10 H 2.611901 3.745109 4.478175 4.888529 0.000000 11 C 3.438296 2.839359 2.757859 2.219045 3.541310 12 H 3.421642 2.795963 2.319407 2.506480 4.208565 13 H 4.485919 3.889487 3.736013 2.589490 4.224574 14 C 2.757560 3.195568 3.438484 3.541315 2.219068 15 H 2.319637 3.323858 3.422414 4.209066 2.506439 16 H 3.735733 4.274465 4.486210 4.224058 2.589599 17 H 4.083310 3.916772 4.839401 4.271297 2.461170 18 H 4.839986 3.450336 4.083584 2.461135 4.271290 19 O 2.092535 2.259464 3.256278 4.554697 3.080822 20 O 3.256166 1.389662 2.092510 3.082890 4.553240 21 C 3.216660 2.259274 3.216722 4.203268 4.201420 22 H 3.829925 3.032443 3.830014 5.102484 5.100495 23 H 3.966523 2.971196 3.966493 4.308783 4.307198 11 12 13 14 15 11 C 0.000000 12 H 1.098607 0.000000 13 H 1.098846 1.747525 0.000000 14 C 1.558072 2.202397 2.181214 0.000000 15 H 2.202355 2.338493 2.894956 1.098590 0.000000 16 H 2.181223 2.895524 2.278622 1.098842 1.747542 17 H 4.008163 4.924593 4.537222 3.490030 4.292315 18 H 3.490109 4.292173 3.860591 4.008001 4.924878 19 O 4.384756 4.640547 5.418917 3.954912 4.019998 20 O 3.955383 4.019869 4.912007 4.384703 4.641057 21 C 4.737678 4.969607 5.724255 4.737376 4.969898 22 H 5.715208 5.823905 6.728201 5.714899 5.824200 23 H 5.017865 5.447170 5.893745 5.017562 5.447427 16 17 18 19 20 16 H 0.000000 17 H 3.859924 0.000000 18 H 4.536254 2.492912 0.000000 19 O 4.911158 3.290522 4.070240 0.000000 20 O 5.418639 4.069302 3.291509 2.299421 0.000000 21 C 5.723560 3.639611 3.640778 1.424696 1.424731 22 H 6.727538 4.645330 4.646527 2.072184 2.072193 23 H 5.892901 3.119360 3.120566 2.072183 2.072156 21 22 23 21 C 0.000000 22 H 1.099868 0.000000 23 H 1.097162 1.802135 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 -0.780653 0.705693 1.472973 2 6 0 -1.082862 1.366604 0.296414 3 6 0 -1.084443 -1.366834 0.295665 4 6 0 -0.781398 -0.706889 1.472514 5 6 0 0.747303 0.690395 -0.928512 6 1 0 0.412902 1.353959 -1.712286 7 6 0 0.747368 -0.689924 -0.929174 8 1 0 0.412594 -1.352952 -1.713211 9 1 0 -0.939328 -2.444421 0.238639 10 1 0 -0.936808 2.444107 0.240120 11 6 0 -2.079829 -0.778329 -0.681988 12 1 0 -1.899348 -1.168097 -1.693148 13 1 0 -3.080534 -1.138421 -0.405607 14 6 0 -2.079333 0.779743 -0.681180 15 1 0 -1.899372 1.170396 -1.692072 16 1 0 -3.079575 1.140200 -0.403618 17 1 0 -0.328364 1.245355 2.301709 18 1 0 -0.329750 -1.247557 2.300948 19 8 0 1.826622 1.149587 -0.183125 20 8 0 1.826461 -1.149834 -0.184055 21 6 0 2.478571 -0.000362 0.348230 22 1 0 3.535467 -0.000328 0.043796 23 1 0 2.399120 -0.000845 1.442512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9254933 1.0090859 0.9411018 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 649.7178595331 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endo_TS_3_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000277 0.008380 -0.000103 Ang= 0.96 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) = -500.490125965 A.U. after 12 cycles NFock= 12 Conv=0.87D-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 -0.000454587 -0.000291227 0.000075303 2 6 -0.000103164 -0.000050596 0.000208711 3 6 -0.000083884 0.000060199 0.000211610 4 6 -0.000454530 0.000289500 0.000061422 5 6 0.000386195 0.001275831 0.000346963 6 1 0.000231887 -0.000587406 -0.000794575 7 6 0.000382734 -0.001280446 0.000339029 8 1 0.000229257 0.000583306 -0.000793436 9 1 -0.000171024 -0.000040497 0.000306329 10 1 -0.000175769 0.000039553 0.000308300 11 6 -0.000525397 0.000098696 -0.000142643 12 1 0.000017212 -0.000263790 0.000317157 13 1 0.000007850 0.000062275 -0.000125667 14 6 -0.000529703 -0.000098655 -0.000129883 15 1 0.000022958 0.000267792 0.000311962 16 1 0.000008310 -0.000062909 -0.000126783 17 1 0.000054940 -0.000013108 -0.000017628 18 1 0.000056230 0.000013007 -0.000017787 19 8 0.000487918 -0.000740974 0.000237621 20 8 0.000479207 0.000736999 0.000247001 21 6 -0.000119854 0.000000847 -0.000515002 22 1 0.000005866 0.000000656 -0.000080796 23 1 0.000247348 0.000000948 -0.000227207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280446 RMS 0.000378463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001048608 RMS 0.000210414 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 --- -0.03375 0.00015 0.00216 0.00243 0.00302 Eigenvalues --- 0.00646 0.00943 0.01401 0.01413 0.01518 Eigenvalues --- 0.01616 0.01984 0.02089 0.02106 0.02823 Eigenvalues --- 0.03048 0.03319 0.03600 0.03776 0.03912 Eigenvalues --- 0.04237 0.04437 0.04575 0.05583 0.05738 Eigenvalues --- 0.06002 0.06424 0.07076 0.07799 0.07932 Eigenvalues --- 0.09167 0.09441 0.09905 0.10904 0.11252 Eigenvalues --- 0.11718 0.11953 0.12867 0.14943 0.17353 Eigenvalues --- 0.22228 0.22819 0.23538 0.25218 0.26094 Eigenvalues --- 0.28151 0.28335 0.29706 0.30089 0.30448 Eigenvalues --- 0.30982 0.32716 0.33721 0.35129 0.35151 Eigenvalues --- 0.35972 0.36065 0.36364 0.36542 0.37827 Eigenvalues --- 0.41757 0.43642 0.45760 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D63 D66 1 0.53165 0.53017 0.16790 -0.16766 -0.13620 D74 D3 D33 D6 D34 1 0.13579 -0.12991 0.12961 -0.12354 0.12334 RFO step: Lambda0=7.103536332D-06 Lambda=-2.37934227D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01925948 RMS(Int)= 0.00034243 Iteration 2 RMS(Cart)= 0.00042199 RMS(Int)= 0.00009381 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61331 -0.00007 0.00000 0.00077 0.00076 2.61407 R2 2.66940 -0.00033 0.00000 -0.00207 -0.00209 2.66731 R3 2.05503 0.00001 0.00000 -0.00004 -0.00004 2.05499 R4 4.35343 0.00105 0.00000 0.00932 0.00930 4.36273 R5 2.05756 0.00000 0.00000 0.00013 0.00013 2.05769 R6 2.86158 0.00020 0.00000 0.00114 0.00111 2.86268 R7 2.61325 -0.00008 0.00000 0.00076 0.00075 2.61400 R8 4.35621 0.00103 0.00000 0.00874 0.00872 4.36493 R9 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R10 2.86151 0.00021 0.00000 0.00118 0.00114 2.86265 R11 2.05504 0.00001 0.00000 -0.00004 -0.00004 2.05500 R12 2.04094 0.00016 0.00000 0.00130 0.00131 2.04225 R13 2.60842 0.00048 0.00000 0.00323 0.00316 2.61158 R14 2.62624 0.00024 0.00000 -0.00074 -0.00074 2.62549 R15 4.38348 0.00022 0.00000 0.02082 0.02087 4.40435 R16 2.04090 0.00016 0.00000 0.00131 0.00131 2.04221 R17 2.62608 0.00024 0.00000 -0.00074 -0.00074 2.62534 R18 4.38304 0.00021 0.00000 0.02074 0.02078 4.40383 R19 2.07607 -0.00010 0.00000 -0.00056 -0.00057 2.07550 R20 2.07652 -0.00007 0.00000 -0.00018 -0.00018 2.07634 R21 2.94433 -0.00003 0.00000 0.00028 0.00038 2.94471 R22 2.07603 -0.00009 0.00000 -0.00053 -0.00053 2.07550 R23 2.07651 -0.00007 0.00000 -0.00018 -0.00018 2.07633 R24 2.69229 -0.00043 0.00000 -0.00244 -0.00244 2.68984 R25 2.69235 -0.00042 0.00000 -0.00244 -0.00244 2.68992 R26 2.07845 0.00003 0.00000 0.00173 0.00173 2.08018 R27 2.07334 -0.00023 0.00000 -0.00035 -0.00035 2.07299 A1 2.06863 0.00005 0.00000 0.00007 0.00008 2.06871 A2 2.09681 -0.00002 0.00000 0.00004 0.00004 2.09684 A3 2.09061 -0.00003 0.00000 0.00023 0.00022 2.09083 A4 1.70973 0.00026 0.00000 -0.00011 -0.00008 1.70965 A5 2.08016 -0.00003 0.00000 -0.00245 -0.00248 2.07768 A6 2.10347 -0.00004 0.00000 0.00014 0.00015 2.10362 A7 1.72786 -0.00002 0.00000 0.00609 0.00610 1.73397 A8 1.63660 -0.00005 0.00000 0.00156 0.00151 1.63810 A9 2.02463 -0.00001 0.00000 -0.00069 -0.00070 2.02393 A10 1.70914 0.00026 0.00000 0.00002 0.00004 1.70918 A11 2.08022 -0.00003 0.00000 -0.00246 -0.00249 2.07773 A12 2.10369 -0.00004 0.00000 0.00012 0.00012 2.10382 A13 1.72833 -0.00002 0.00000 0.00590 0.00591 1.73424 A14 1.63602 -0.00005 0.00000 0.00168 0.00163 1.63765 A15 2.02465 -0.00001 0.00000 -0.00068 -0.00068 2.02397 A16 2.06874 0.00005 0.00000 0.00008 0.00008 2.06882 A17 2.09060 -0.00004 0.00000 0.00022 0.00021 2.09081 A18 2.09676 -0.00002 0.00000 0.00003 0.00003 2.09679 A19 1.53033 0.00004 0.00000 0.01445 0.01449 1.54482 A20 1.86902 -0.00015 0.00000 -0.00114 -0.00113 1.86789 A21 1.80782 0.00057 0.00000 0.00313 0.00315 1.81097 A22 2.23200 -0.00011 0.00000 -0.01304 -0.01309 2.21891 A23 2.01162 0.00018 0.00000 0.00480 0.00481 2.01643 A24 1.90777 -0.00027 0.00000 -0.00076 -0.00089 1.90688 A25 1.82730 0.00004 0.00000 -0.00715 -0.00730 1.82000 A26 1.86853 -0.00015 0.00000 -0.00115 -0.00114 1.86739 A27 1.52992 0.00004 0.00000 0.01438 0.01442 1.54434 A28 1.80799 0.00057 0.00000 0.00305 0.00307 1.81106 A29 2.23223 -0.00011 0.00000 -0.01299 -0.01304 2.21919 A30 1.90787 -0.00027 0.00000 -0.00075 -0.00089 1.90699 A31 2.01172 0.00018 0.00000 0.00484 0.00485 2.01657 A32 1.82737 0.00003 0.00000 -0.00714 -0.00729 1.82008 A33 1.92663 -0.00009 0.00000 -0.00293 -0.00297 1.92366 A34 1.88482 0.00008 0.00000 0.00091 0.00091 1.88573 A35 1.96937 -0.00006 0.00000 -0.00042 -0.00043 1.96893 A36 1.83884 -0.00002 0.00000 -0.00063 -0.00063 1.83821 A37 1.93393 0.00014 0.00000 0.00312 0.00316 1.93709 A38 1.90483 -0.00005 0.00000 -0.00009 -0.00008 1.90476 A39 1.77215 0.00032 0.00000 0.00565 0.00561 1.77776 A40 1.96936 -0.00005 0.00000 -0.00041 -0.00042 1.96894 A41 1.92670 -0.00009 0.00000 -0.00297 -0.00302 1.92368 A42 1.88473 0.00007 0.00000 0.00093 0.00093 1.88566 A43 1.93389 0.00014 0.00000 0.00312 0.00316 1.93706 A44 1.90485 -0.00005 0.00000 -0.00009 -0.00007 1.90478 A45 1.83889 -0.00002 0.00000 -0.00062 -0.00062 1.83827 A46 1.77159 0.00032 0.00000 0.00573 0.00570 1.77729 A47 1.86370 0.00028 0.00000 0.00255 0.00193 1.86562 A48 1.86369 0.00028 0.00000 0.00254 0.00191 1.86561 A49 1.87803 0.00000 0.00000 0.00185 0.00138 1.87941 A50 1.91396 0.00001 0.00000 0.00127 0.00138 1.91534 A51 1.91686 0.00003 0.00000 -0.00142 -0.00130 1.91556 A52 1.91393 0.00001 0.00000 0.00128 0.00139 1.91532 A53 1.91678 0.00003 0.00000 -0.00141 -0.00129 1.91549 A54 1.92373 -0.00008 0.00000 -0.00148 -0.00149 1.92224 D1 -1.14500 0.00002 0.00000 -0.00131 -0.00127 -1.14628 D2 -2.97780 -0.00012 0.00000 -0.00773 -0.00771 -2.98550 D3 0.58598 0.00011 0.00000 0.00049 0.00049 0.58648 D4 1.74794 -0.00001 0.00000 0.00027 0.00029 1.74823 D5 -0.08486 -0.00014 0.00000 -0.00615 -0.00614 -0.09100 D6 -2.80426 0.00008 0.00000 0.00207 0.00206 -2.80220 D7 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00010 D8 2.89394 -0.00002 0.00000 0.00151 0.00150 2.89544 D9 -2.89398 0.00002 0.00000 -0.00151 -0.00149 -2.89548 D10 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00006 D11 -3.03866 -0.00026 0.00000 -0.00853 -0.00856 -3.04722 D12 0.99153 -0.00012 0.00000 0.00033 0.00030 0.99183 D13 -1.02388 -0.00002 0.00000 0.00022 0.00034 -1.02354 D14 -0.92025 -0.00022 0.00000 -0.00954 -0.00958 -0.92983 D15 3.10994 -0.00009 0.00000 -0.00068 -0.00072 3.10922 D16 1.09453 0.00002 0.00000 -0.00078 -0.00068 1.09385 D17 1.12324 -0.00025 0.00000 -0.00898 -0.00901 1.11423 D18 -1.12976 -0.00011 0.00000 -0.00012 -0.00015 -1.12991 D19 3.13801 -0.00001 0.00000 -0.00022 -0.00011 3.13790 D20 -0.55563 -0.00007 0.00000 -0.00033 -0.00032 -0.55595 D21 -2.73012 -0.00014 0.00000 -0.00185 -0.00185 -2.73196 D22 1.55123 -0.00011 0.00000 -0.00005 -0.00004 1.55119 D23 1.21647 0.00020 0.00000 0.00053 0.00054 1.21701 D24 -0.95801 0.00013 0.00000 -0.00099 -0.00099 -0.95900 D25 -2.95985 0.00016 0.00000 0.00080 0.00082 -2.95903 D26 2.99533 0.00016 0.00000 0.00806 0.00806 3.00339 D27 0.82085 0.00008 0.00000 0.00654 0.00653 0.82738 D28 -1.18099 0.00011 0.00000 0.00833 0.00834 -1.17265 D29 1.14458 -0.00001 0.00000 0.00146 0.00142 1.14599 D30 -1.74860 0.00001 0.00000 -0.00005 -0.00008 -1.74867 D31 2.97758 0.00012 0.00000 0.00771 0.00770 2.98527 D32 0.08440 0.00014 0.00000 0.00621 0.00620 0.09060 D33 -0.58542 -0.00010 0.00000 -0.00057 -0.00057 -0.58599 D34 2.80459 -0.00008 0.00000 -0.00208 -0.00206 2.80253 D35 -0.99184 0.00012 0.00000 -0.00040 -0.00037 -0.99221 D36 3.03834 0.00026 0.00000 0.00844 0.00847 3.04681 D37 1.02355 0.00002 0.00000 -0.00033 -0.00044 1.02311 D38 -3.11027 0.00009 0.00000 0.00064 0.00068 -3.10959 D39 0.91991 0.00022 0.00000 0.00948 0.00952 0.92943 D40 -1.09488 -0.00002 0.00000 0.00071 0.00061 -1.09427 D41 1.12946 0.00011 0.00000 0.00007 0.00010 1.12955 D42 -1.12354 0.00025 0.00000 0.00891 0.00894 -1.11460 D43 -3.13833 0.00001 0.00000 0.00014 0.00002 -3.13831 D44 2.72893 0.00014 0.00000 0.00195 0.00195 2.73088 D45 -1.55247 0.00011 0.00000 0.00016 0.00014 -1.55232 D46 0.55444 0.00007 0.00000 0.00040 0.00040 0.55484 D47 0.95782 -0.00013 0.00000 0.00087 0.00087 0.95870 D48 2.95962 -0.00016 0.00000 -0.00092 -0.00093 2.95868 D49 -1.21666 -0.00021 0.00000 -0.00067 -0.00068 -1.21734 D50 -0.82126 -0.00008 0.00000 -0.00651 -0.00650 -0.82776 D51 1.18053 -0.00011 0.00000 -0.00830 -0.00831 1.17222 D52 -2.99575 -0.00016 0.00000 -0.00805 -0.00805 -3.00380 D53 -0.66079 0.00024 0.00000 0.01449 0.01445 -0.64634 D54 1.25807 0.00006 0.00000 0.02165 0.02146 1.27953 D55 -2.47472 -0.00042 0.00000 0.00378 0.00356 -2.47116 D56 0.00022 0.00000 0.00000 0.00003 0.00003 0.00025 D57 1.75677 -0.00013 0.00000 0.01248 0.01242 1.76919 D58 -1.94741 -0.00046 0.00000 -0.00259 -0.00255 -1.94996 D59 -1.75719 0.00012 0.00000 -0.01249 -0.01243 -1.76963 D60 -0.00064 0.00000 0.00000 -0.00004 -0.00004 -0.00068 D61 2.57836 -0.00033 0.00000 -0.01510 -0.01501 2.56335 D62 1.94786 0.00046 0.00000 0.00273 0.00270 1.95056 D63 -2.57878 0.00034 0.00000 0.01518 0.01509 -2.56369 D64 0.00022 0.00000 0.00000 0.00012 0.00012 0.00035 D65 1.93828 0.00009 0.00000 0.03578 0.03573 1.97401 D66 -2.70610 0.00047 0.00000 0.05510 0.05519 -2.65091 D67 -0.04940 0.00010 0.00000 0.03586 0.03584 -0.01356 D68 0.36286 -0.00027 0.00000 -0.02344 -0.02345 0.33941 D69 0.66099 -0.00024 0.00000 -0.01433 -0.01429 0.64670 D70 -1.25696 -0.00005 0.00000 -0.02144 -0.02125 -1.27821 D71 2.47491 0.00042 0.00000 -0.00374 -0.00352 2.47140 D72 -1.93821 -0.00010 0.00000 -0.03592 -0.03587 -1.97408 D73 0.04904 -0.00010 0.00000 -0.03606 -0.03603 0.01301 D74 2.70654 -0.00047 0.00000 -0.05513 -0.05523 2.65131 D75 -0.36345 0.00026 0.00000 0.02315 0.02316 -0.34029 D76 -0.61471 -0.00013 0.00000 -0.00873 -0.00880 -0.62351 D77 -2.64536 -0.00017 0.00000 -0.00802 -0.00807 -2.65342 D78 1.57991 -0.00017 0.00000 -0.00915 -0.00924 1.57067 D79 0.00070 0.00000 0.00000 -0.00004 -0.00004 0.00066 D80 2.17125 -0.00006 0.00000 -0.00186 -0.00190 2.16935 D81 -2.09464 -0.00003 0.00000 -0.00089 -0.00089 -2.09553 D82 -2.16979 0.00006 0.00000 0.00173 0.00177 -2.16802 D83 0.00076 0.00000 0.00000 -0.00009 -0.00009 0.00067 D84 2.01806 0.00003 0.00000 0.00088 0.00091 2.01897 D85 2.09615 0.00002 0.00000 0.00078 0.00078 2.09692 D86 -2.01649 -0.00003 0.00000 -0.00104 -0.00108 -2.01757 D87 0.00081 0.00000 0.00000 -0.00008 -0.00008 0.00073 D88 0.61445 0.00014 0.00000 0.00903 0.00909 0.62354 D89 -1.58020 0.00017 0.00000 0.00946 0.00955 -1.57064 D90 2.64504 0.00017 0.00000 0.00832 0.00837 2.65341 D91 0.07877 -0.00015 0.00000 -0.05742 -0.05741 0.02135 D92 2.15957 -0.00013 0.00000 -0.05408 -0.05414 2.10543 D93 -2.00711 -0.00021 0.00000 -0.05600 -0.05593 -2.06305 D94 -0.07864 0.00015 0.00000 0.05749 0.05749 -0.02115 D95 -2.15946 0.00014 0.00000 0.05416 0.05422 -2.10524 D96 2.00730 0.00021 0.00000 0.05607 0.05600 2.06330 Item Value Threshold Converged? Maximum Force 0.001049 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.152186 0.001800 NO RMS Displacement 0.019189 0.001200 NO Predicted change in Energy=-1.198118D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874536 -0.082588 0.075001 2 6 0 -1.226892 0.579715 -1.087213 3 6 0 -1.229355 -2.153193 -1.090222 4 6 0 -0.875765 -1.494064 0.073374 5 6 0 0.554092 -0.095128 -2.392045 6 1 0 0.192929 0.558387 -3.173336 7 6 0 0.553601 -1.477115 -2.393777 8 1 0 0.191524 -2.128648 -3.176276 9 1 0 -1.092909 -3.231883 -1.149101 10 1 0 -1.088785 1.658330 -1.143588 11 6 0 -2.266545 -1.563925 -2.023908 12 1 0 -2.128509 -1.956019 -3.040514 13 1 0 -3.254668 -1.923848 -1.705588 14 6 0 -2.265497 -0.005653 -2.021807 15 1 0 -2.127611 0.388956 -3.037461 16 1 0 -3.252889 0.354755 -1.701796 17 1 0 -0.388187 0.456426 0.884622 18 1 0 -0.390396 -2.035768 0.881791 19 8 0 1.665983 0.361801 -1.695473 20 8 0 1.664818 -1.936696 -1.698035 21 6 0 2.367417 -0.788293 -1.235743 22 1 0 3.389576 -0.788361 -1.644291 23 1 0 2.398999 -0.789573 -0.139220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383308 0.000000 3 C 2.402300 2.732911 0.000000 4 C 1.411477 2.402252 1.383269 0.000000 5 C 2.850869 2.308659 3.018454 3.174871 0.000000 6 H 3.478796 2.523540 3.703366 3.986952 1.080710 7 C 3.174767 3.017916 2.309821 2.851352 1.381988 8 H 3.986683 3.702880 2.524108 3.478797 2.209452 9 H 3.385879 3.814455 1.088879 2.135794 3.754565 10 H 2.135804 1.088881 3.814488 3.385847 2.707823 11 C 2.921895 2.559975 1.514849 2.517488 3.201388 12 H 3.845599 3.325395 2.156617 3.388078 3.328630 13 H 3.496536 3.280563 2.129123 3.001433 4.280431 14 C 2.517399 1.514867 2.559955 2.921730 2.845200 15 H 3.388210 2.156652 3.325827 3.845799 2.800433 16 H 3.000807 2.129081 3.280018 3.495723 3.895118 17 H 1.087454 2.146336 3.379006 2.168009 3.453788 18 H 2.167998 3.378973 2.146271 1.087458 3.921243 19 O 3.128305 2.964151 3.882590 3.610198 1.389352 20 O 3.609666 3.881677 2.965223 3.128638 2.259809 21 C 3.567397 3.848709 3.849792 3.567930 2.259571 22 H 4.651530 4.847035 4.848122 4.652045 3.013251 23 H 3.355852 3.990078 3.991092 3.356423 2.993519 6 7 8 9 10 6 H 0.000000 7 C 2.209313 0.000000 8 H 2.687037 1.080694 0.000000 9 H 4.485204 2.709137 2.641275 0.000000 10 H 2.640558 3.753854 4.484665 4.890218 0.000000 11 C 3.445926 2.845622 2.772899 2.219187 3.541894 12 H 3.424756 2.800238 2.330405 2.505542 4.212229 13 H 4.494629 3.895649 3.752480 2.587245 4.223611 14 C 2.772728 3.201699 3.446282 3.541912 2.219180 15 H 2.330681 3.329481 3.425783 4.212717 2.505439 16 H 3.752407 4.280649 4.495038 4.223146 2.587325 17 H 4.100623 3.920899 4.848666 4.270396 2.459481 18 H 4.849120 3.454356 4.100630 2.459419 4.270394 19 O 2.095856 2.259786 3.251022 4.563395 3.094239 20 O 3.250908 1.389272 2.095862 3.095787 4.562231 21 C 3.208771 2.259524 3.208851 4.237038 4.235539 22 H 3.790813 3.013116 3.790895 5.129200 5.127643 23 H 3.986175 2.993532 3.986198 4.379288 4.377855 11 12 13 14 15 11 C 0.000000 12 H 1.098308 0.000000 13 H 1.098753 1.746796 0.000000 14 C 1.558274 2.204644 2.181266 0.000000 15 H 2.204617 2.344977 2.897102 1.098308 0.000000 16 H 2.181276 2.897598 2.278607 1.098747 1.746832 17 H 4.008690 4.924968 4.537797 3.490722 4.291023 18 H 3.490796 4.290906 3.861490 4.008522 4.925214 19 O 4.391021 4.645385 5.425596 3.962077 4.024055 20 O 3.962419 4.023923 4.919508 4.391028 4.645991 21 C 4.764075 4.983386 5.754830 4.763855 4.983711 22 H 5.721654 5.810520 6.740851 5.721451 5.810882 23 H 5.091068 5.502403 5.975285 5.090794 5.502628 16 17 18 19 20 16 H 0.000000 17 H 3.860882 0.000000 18 H 4.536892 2.492196 0.000000 19 O 4.918882 3.299312 4.076680 0.000000 20 O 5.425367 4.075779 3.299883 2.298498 0.000000 21 C 5.754268 3.693050 3.694005 1.423403 1.423442 22 H 6.740354 4.713426 4.714373 2.072743 2.072765 23 H 5.974527 3.220119 3.221210 2.069998 2.069980 21 22 23 21 C 0.000000 22 H 1.100782 0.000000 23 H 1.096978 1.801800 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 -0.798490 0.705230 1.473150 2 6 0 -1.091572 1.366362 0.293934 3 6 0 -1.092824 -1.366549 0.293258 4 6 0 -0.799089 -0.706247 1.472730 5 6 0 0.753694 0.691142 -0.918080 6 1 0 0.432458 1.343816 -1.717304 7 6 0 0.753825 -0.690846 -0.918593 8 1 0 0.432242 -1.343221 -1.717899 9 1 0 -0.953145 -2.445232 0.242359 10 1 0 -0.951195 2.444986 0.243684 11 6 0 -2.081442 -0.778548 -0.692469 12 1 0 -1.891760 -1.171473 -1.700393 13 1 0 -3.084328 -1.138617 -0.424463 14 6 0 -2.081103 0.779726 -0.691717 15 1 0 -1.891923 1.173503 -1.699403 16 1 0 -3.083624 1.139989 -0.422631 17 1 0 -0.354130 1.245163 2.305961 18 1 0 -0.355231 -1.247032 2.305259 19 8 0 1.828565 1.149161 -0.166302 20 8 0 1.828419 -1.149337 -0.166856 21 6 0 2.506168 -0.000226 0.329520 22 1 0 3.547773 -0.000211 -0.026544 23 1 0 2.481975 -0.000530 1.426231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9286140 1.0018087 0.9342796 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 648.8347819463 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endo_TS_3_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000041 0.001554 -0.000022 Ang= 0.18 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) = -500.490272657 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 -0.000106650 0.000148654 -0.000158078 2 6 -0.000063892 0.000055494 0.000154277 3 6 -0.000056297 -0.000051578 0.000144686 4 6 -0.000104094 -0.000148158 -0.000156203 5 6 0.000067165 0.000040578 -0.000127272 6 1 -0.000060836 0.000009736 0.000003416 7 6 0.000046592 -0.000043801 -0.000110565 8 1 -0.000056886 -0.000009834 0.000001509 9 1 0.000004964 0.000009828 0.000014446 10 1 0.000005253 -0.000010128 0.000014730 11 6 0.000017211 0.000129840 -0.000048437 12 1 -0.000035600 0.000014556 0.000000181 13 1 0.000011527 0.000013520 0.000010588 14 6 0.000017796 -0.000130084 -0.000054615 15 1 -0.000036111 -0.000014728 0.000003395 16 1 0.000010765 -0.000013651 0.000009652 17 1 0.000037098 0.000011293 -0.000029448 18 1 0.000037190 -0.000011502 -0.000029135 19 8 -0.000085516 0.000054667 0.000220534 20 8 -0.000085282 -0.000054148 0.000217826 21 6 0.000247960 -0.000000518 0.000351191 22 1 0.000020304 0.000000279 -0.000161626 23 1 0.000167338 -0.000000314 -0.000271053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351191 RMS 0.000100547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265724 RMS 0.000059033 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 --- -0.03373 0.00015 0.00071 0.00216 0.00302 Eigenvalues --- 0.00655 0.00942 0.01402 0.01413 0.01569 Eigenvalues --- 0.01609 0.01983 0.02089 0.02103 0.02822 Eigenvalues --- 0.03047 0.03318 0.03609 0.03765 0.03911 Eigenvalues --- 0.04231 0.04436 0.04571 0.05575 0.05737 Eigenvalues --- 0.05999 0.06408 0.07075 0.07790 0.07933 Eigenvalues --- 0.09167 0.09432 0.09898 0.10900 0.11249 Eigenvalues --- 0.11718 0.11950 0.12864 0.14940 0.17341 Eigenvalues --- 0.22222 0.22814 0.23519 0.25213 0.26076 Eigenvalues --- 0.28140 0.28321 0.29671 0.30087 0.30445 Eigenvalues --- 0.30976 0.32706 0.33709 0.35129 0.35151 Eigenvalues --- 0.35972 0.36064 0.36346 0.36532 0.37789 Eigenvalues --- 0.41744 0.43640 0.45744 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D63 D66 1 0.53299 0.53141 0.16587 -0.16561 -0.13224 D74 D3 D33 D6 D34 1 0.13180 -0.13011 0.12978 -0.12379 0.12358 RFO step: Lambda0=5.029443474D-07 Lambda=-1.60576883D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03795739 RMS(Int)= 0.00185924 Iteration 2 RMS(Cart)= 0.00224196 RMS(Int)= 0.00056099 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00056098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61407 -0.00020 0.00000 0.00053 0.00042 2.61450 R2 2.66731 0.00012 0.00000 -0.00149 -0.00173 2.66558 R3 2.05499 0.00000 0.00000 -0.00036 -0.00036 2.05463 R4 4.36273 0.00008 0.00000 -0.01160 -0.01155 4.35118 R5 2.05769 -0.00001 0.00000 0.00011 0.00011 2.05780 R6 2.86268 0.00002 0.00000 0.00050 0.00060 2.86328 R7 2.61400 -0.00019 0.00000 0.00070 0.00059 2.61459 R8 4.36493 0.00007 0.00000 -0.01645 -0.01641 4.34852 R9 2.05768 -0.00001 0.00000 0.00011 0.00011 2.05780 R10 2.86265 0.00002 0.00000 0.00053 0.00063 2.86328 R11 2.05500 0.00000 0.00000 -0.00037 -0.00037 2.05462 R12 2.04225 0.00004 0.00000 0.00091 0.00090 2.04315 R13 2.61158 0.00006 0.00000 0.00265 0.00248 2.61406 R14 2.62549 0.00019 0.00000 -0.00013 -0.00013 2.62536 R15 4.40435 0.00002 0.00000 0.01284 0.01281 4.41715 R16 2.04221 0.00004 0.00000 0.00101 0.00100 2.04321 R17 2.62534 0.00019 0.00000 0.00035 0.00037 2.62571 R18 4.40383 0.00002 0.00000 0.01516 0.01513 4.41895 R19 2.07550 -0.00002 0.00000 0.00005 0.00001 2.07551 R20 2.07634 -0.00001 0.00000 -0.00010 -0.00010 2.07624 R21 2.94471 -0.00008 0.00000 -0.00126 -0.00083 2.94389 R22 2.07550 -0.00003 0.00000 0.00004 -0.00001 2.07549 R23 2.07633 -0.00001 0.00000 -0.00007 -0.00007 2.07626 R24 2.68984 0.00015 0.00000 -0.00106 -0.00109 2.68875 R25 2.68992 0.00014 0.00000 -0.00133 -0.00135 2.68856 R26 2.08018 0.00008 0.00000 0.00422 0.00422 2.08440 R27 2.07299 -0.00027 0.00000 -0.00209 -0.00209 2.07089 A1 2.06871 0.00002 0.00000 -0.00032 -0.00022 2.06849 A2 2.09684 -0.00003 0.00000 0.00010 0.00005 2.09689 A3 2.09083 0.00001 0.00000 0.00039 0.00032 2.09116 A4 1.70965 -0.00002 0.00000 -0.00589 -0.00585 1.70380 A5 2.07768 0.00001 0.00000 -0.00111 -0.00123 2.07646 A6 2.10362 -0.00003 0.00000 0.00136 0.00133 2.10495 A7 1.73397 0.00000 0.00000 0.00250 0.00254 1.73650 A8 1.63810 0.00001 0.00000 0.00477 0.00470 1.64280 A9 2.02393 0.00002 0.00000 -0.00069 -0.00054 2.02339 A10 1.70918 -0.00002 0.00000 -0.00483 -0.00479 1.70439 A11 2.07773 0.00001 0.00000 -0.00119 -0.00131 2.07642 A12 2.10382 -0.00003 0.00000 0.00083 0.00079 2.10461 A13 1.73424 0.00000 0.00000 0.00214 0.00218 1.73642 A14 1.63765 0.00001 0.00000 0.00581 0.00575 1.64340 A15 2.02397 0.00002 0.00000 -0.00081 -0.00067 2.02331 A16 2.06882 0.00002 0.00000 -0.00066 -0.00056 2.06827 A17 2.09081 0.00001 0.00000 0.00046 0.00040 2.09121 A18 2.09679 -0.00003 0.00000 0.00026 0.00021 2.09700 A19 1.54482 -0.00005 0.00000 0.00336 0.00333 1.54815 A20 1.86789 -0.00001 0.00000 -0.00039 -0.00036 1.86753 A21 1.81097 0.00010 0.00000 -0.00989 -0.00946 1.80152 A22 2.21891 0.00000 0.00000 -0.00267 -0.00249 2.21642 A23 2.01643 0.00002 0.00000 0.00665 0.00729 2.02373 A24 1.90688 -0.00003 0.00000 -0.00044 -0.00143 1.90545 A25 1.82000 0.00003 0.00000 -0.00309 -0.00312 1.81688 A26 1.86739 -0.00001 0.00000 0.00097 0.00100 1.86839 A27 1.54434 -0.00005 0.00000 0.00485 0.00482 1.54916 A28 1.81106 0.00010 0.00000 -0.00997 -0.00954 1.80152 A29 2.21919 0.00000 0.00000 -0.00347 -0.00329 2.21590 A30 1.90699 -0.00003 0.00000 -0.00084 -0.00181 1.90518 A31 2.01657 0.00002 0.00000 0.00620 0.00685 2.02343 A32 1.82008 0.00004 0.00000 -0.00349 -0.00353 1.81655 A33 1.92366 -0.00001 0.00000 -0.00093 -0.00096 1.92270 A34 1.88573 -0.00001 0.00000 0.00072 0.00073 1.88646 A35 1.96893 0.00002 0.00000 -0.00038 -0.00046 1.96848 A36 1.83821 0.00000 0.00000 0.00010 0.00006 1.83827 A37 1.93709 0.00001 0.00000 0.00009 0.00020 1.93730 A38 1.90476 -0.00002 0.00000 0.00048 0.00050 1.90525 A39 1.77776 0.00000 0.00000 -0.00351 -0.00349 1.77427 A40 1.96894 0.00002 0.00000 -0.00048 -0.00056 1.96838 A41 1.92368 -0.00001 0.00000 -0.00091 -0.00094 1.92275 A42 1.88566 -0.00001 0.00000 0.00098 0.00099 1.88665 A43 1.93706 0.00001 0.00000 0.00018 0.00029 1.93735 A44 1.90478 -0.00002 0.00000 0.00042 0.00044 1.90521 A45 1.83827 0.00000 0.00000 -0.00012 -0.00016 1.83812 A46 1.77729 0.00000 0.00000 -0.00227 -0.00226 1.77503 A47 1.86562 0.00009 0.00000 0.00203 -0.00214 1.86348 A48 1.86561 0.00009 0.00000 0.00211 -0.00203 1.86358 A49 1.87941 -0.00012 0.00000 0.00094 -0.00221 1.87720 A50 1.91534 0.00000 0.00000 0.00252 0.00326 1.91860 A51 1.91556 0.00007 0.00000 -0.00291 -0.00209 1.91347 A52 1.91532 0.00000 0.00000 0.00253 0.00328 1.91860 A53 1.91549 0.00007 0.00000 -0.00264 -0.00183 1.91366 A54 1.92224 -0.00002 0.00000 -0.00041 -0.00046 1.92178 D1 -1.14628 -0.00001 0.00000 -0.00319 -0.00308 -1.14935 D2 -2.98550 -0.00001 0.00000 -0.00219 -0.00212 -2.98763 D3 0.58648 -0.00002 0.00000 -0.00087 -0.00082 0.58565 D4 1.74823 -0.00002 0.00000 -0.00239 -0.00233 1.74589 D5 -0.09100 -0.00001 0.00000 -0.00140 -0.00138 -0.09238 D6 -2.80220 -0.00003 0.00000 -0.00007 -0.00008 -2.80229 D7 -0.00010 0.00000 0.00000 0.00031 0.00031 0.00021 D8 2.89544 -0.00001 0.00000 0.00064 0.00059 2.89603 D9 -2.89548 0.00001 0.00000 -0.00045 -0.00039 -2.89587 D10 0.00006 0.00000 0.00000 -0.00011 -0.00011 -0.00005 D11 -3.04722 -0.00003 0.00000 0.00174 0.00178 -3.04544 D12 0.99183 -0.00001 0.00000 0.00343 0.00328 0.99510 D13 -1.02354 -0.00002 0.00000 0.00859 0.00930 -1.01424 D14 -0.92983 -0.00002 0.00000 -0.00040 -0.00046 -0.93029 D15 3.10922 0.00000 0.00000 0.00128 0.00103 3.11025 D16 1.09385 -0.00001 0.00000 0.00645 0.00706 1.10091 D17 1.11423 0.00000 0.00000 0.00034 0.00044 1.11467 D18 -1.12991 0.00002 0.00000 0.00202 0.00193 -1.12798 D19 3.13790 0.00001 0.00000 0.00719 0.00796 -3.13732 D20 -0.55595 0.00002 0.00000 0.00165 0.00166 -0.55430 D21 -2.73196 0.00000 0.00000 0.00247 0.00240 -2.72956 D22 1.55119 0.00000 0.00000 0.00255 0.00253 1.55372 D23 1.21701 0.00000 0.00000 -0.00209 -0.00208 1.21494 D24 -0.95900 -0.00002 0.00000 -0.00127 -0.00133 -0.96033 D25 -2.95903 -0.00001 0.00000 -0.00119 -0.00120 -2.96023 D26 3.00339 0.00001 0.00000 0.00305 0.00310 3.00649 D27 0.82738 -0.00001 0.00000 0.00387 0.00385 0.83123 D28 -1.17265 -0.00001 0.00000 0.00395 0.00398 -1.16868 D29 1.14599 0.00002 0.00000 0.00357 0.00346 1.14945 D30 -1.74867 0.00002 0.00000 0.00321 0.00315 -1.74553 D31 2.98527 0.00001 0.00000 0.00278 0.00271 2.98798 D32 0.09060 0.00001 0.00000 0.00241 0.00240 0.09300 D33 -0.58599 0.00002 0.00000 -0.00052 -0.00056 -0.58655 D34 2.80253 0.00003 0.00000 -0.00088 -0.00087 2.80166 D35 -0.99221 0.00001 0.00000 -0.00234 -0.00219 -0.99440 D36 3.04681 0.00003 0.00000 -0.00064 -0.00068 3.04613 D37 1.02311 0.00002 0.00000 -0.00741 -0.00812 1.01499 D38 -3.10959 0.00000 0.00000 -0.00031 -0.00005 -3.10965 D39 0.92943 0.00002 0.00000 0.00139 0.00145 0.93088 D40 -1.09427 0.00001 0.00000 -0.00539 -0.00599 -1.10026 D41 1.12955 -0.00002 0.00000 -0.00110 -0.00100 1.12855 D42 -1.11460 0.00000 0.00000 0.00060 0.00050 -1.11410 D43 -3.13831 -0.00001 0.00000 -0.00617 -0.00694 3.13794 D44 2.73088 0.00000 0.00000 0.00054 0.00061 2.73148 D45 -1.55232 0.00000 0.00000 0.00056 0.00058 -1.55175 D46 0.55484 -0.00002 0.00000 0.00142 0.00141 0.55625 D47 0.95870 0.00002 0.00000 0.00249 0.00255 0.96125 D48 2.95868 0.00001 0.00000 0.00251 0.00252 2.96120 D49 -1.21734 0.00000 0.00000 0.00337 0.00335 -1.21399 D50 -0.82776 0.00001 0.00000 -0.00277 -0.00274 -0.83050 D51 1.17222 0.00001 0.00000 -0.00274 -0.00277 1.16945 D52 -3.00380 -0.00001 0.00000 -0.00189 -0.00194 -3.00574 D53 -0.64634 0.00000 0.00000 0.00201 0.00194 -0.64440 D54 1.27953 -0.00005 0.00000 0.00352 0.00349 1.28302 D55 -2.47116 -0.00008 0.00000 0.01073 0.01013 -2.46103 D56 0.00025 0.00000 0.00000 -0.00068 -0.00068 -0.00043 D57 1.76919 -0.00008 0.00000 0.00501 0.00507 1.77426 D58 -1.94996 -0.00010 0.00000 0.01078 0.01070 -1.93926 D59 -1.76963 0.00008 0.00000 -0.00360 -0.00367 -1.77329 D60 -0.00068 0.00000 0.00000 0.00208 0.00208 0.00139 D61 2.56335 -0.00002 0.00000 0.00786 0.00771 2.57106 D62 1.95056 0.00009 0.00000 -0.01253 -0.01246 1.93810 D63 -2.56369 0.00002 0.00000 -0.00685 -0.00672 -2.57040 D64 0.00035 0.00000 0.00000 -0.00108 -0.00108 -0.00073 D65 1.97401 0.00009 0.00000 0.08902 0.08878 2.06279 D66 -2.65091 0.00008 0.00000 0.08982 0.08987 -2.56103 D67 -0.01356 0.00007 0.00000 0.09450 0.09437 0.08082 D68 0.33941 0.00001 0.00000 -0.00349 -0.00343 0.33597 D69 0.64670 0.00000 0.00000 -0.00329 -0.00322 0.64348 D70 -1.27821 0.00005 0.00000 -0.00753 -0.00750 -1.28571 D71 2.47140 0.00008 0.00000 -0.01142 -0.01081 2.46059 D72 -1.97408 -0.00009 0.00000 -0.08865 -0.08842 -2.06250 D73 0.01301 -0.00006 0.00000 -0.09279 -0.09268 -0.07967 D74 2.65131 -0.00008 0.00000 -0.09099 -0.09107 2.56024 D75 -0.34029 -0.00001 0.00000 0.00644 0.00639 -0.33390 D76 -0.62351 -0.00001 0.00000 0.00094 0.00089 -0.62262 D77 -2.65342 0.00000 0.00000 0.00050 0.00047 -2.65295 D78 1.57067 0.00002 0.00000 -0.00018 -0.00026 1.57042 D79 0.00066 0.00000 0.00000 -0.00181 -0.00180 -0.00114 D80 2.16935 0.00001 0.00000 -0.00323 -0.00323 2.16611 D81 -2.09553 0.00001 0.00000 -0.00302 -0.00300 -2.09853 D82 -2.16802 -0.00001 0.00000 -0.00036 -0.00036 -2.16838 D83 0.00067 0.00000 0.00000 -0.00179 -0.00179 -0.00112 D84 2.01897 0.00000 0.00000 -0.00158 -0.00155 2.01742 D85 2.09692 -0.00001 0.00000 -0.00081 -0.00084 2.09609 D86 -2.01757 0.00000 0.00000 -0.00224 -0.00227 -2.01984 D87 0.00073 0.00000 0.00000 -0.00203 -0.00203 -0.00130 D88 0.62354 0.00001 0.00000 -0.00164 -0.00159 0.62195 D89 -1.57064 -0.00001 0.00000 -0.00047 -0.00039 -1.57103 D90 2.65341 0.00000 0.00000 -0.00100 -0.00097 2.65245 D91 0.02135 -0.00011 0.00000 -0.15015 -0.15005 -0.12870 D92 2.10543 -0.00017 0.00000 -0.14511 -0.14555 1.95988 D93 -2.06305 -0.00015 0.00000 -0.14587 -0.14538 -2.20842 D94 -0.02115 0.00011 0.00000 0.14951 0.14942 0.12827 D95 -2.10524 0.00017 0.00000 0.14448 0.14492 -1.96031 D96 2.06330 0.00015 0.00000 0.14506 0.14457 2.20787 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.308961 0.001800 NO RMS Displacement 0.037733 0.001200 NO Predicted change in Energy=-9.462134D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900897 -0.082807 0.079297 2 6 0 -1.241659 0.579244 -1.086778 3 6 0 -1.242379 -2.152061 -1.090409 4 6 0 -0.901366 -1.493369 0.077553 5 6 0 0.556777 -0.094360 -2.357058 6 1 0 0.211320 0.557502 -3.147440 7 6 0 0.555341 -1.477659 -2.358727 8 1 0 0.209491 -2.126466 -3.151493 9 1 0 -1.106800 -3.231082 -1.146259 10 1 0 -1.105010 1.658267 -1.139914 11 6 0 -2.270405 -1.563762 -2.035311 12 1 0 -2.120525 -1.956542 -3.049977 13 1 0 -3.261804 -1.924050 -1.727962 14 6 0 -2.269401 -0.005926 -2.033934 15 1 0 -2.117885 0.388502 -3.047706 16 1 0 -3.260756 0.355060 -1.727228 17 1 0 -0.423974 0.456608 0.893986 18 1 0 -0.424776 -2.035161 0.890852 19 8 0 1.648646 0.359923 -1.627980 20 8 0 1.647042 -1.935672 -1.631386 21 6 0 2.401944 -0.789014 -1.257960 22 1 0 3.370976 -0.788929 -1.784856 23 1 0 2.562494 -0.790629 -0.173916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383532 0.000000 3 C 2.401382 2.731307 0.000000 4 C 1.410563 2.401497 1.383583 0.000000 5 C 2.839150 2.302548 3.012556 3.163974 0.000000 6 H 3.472586 2.521497 3.699506 3.980542 1.081189 7 C 3.163891 3.012957 2.301139 2.838608 1.383300 8 H 3.980894 3.699967 2.521240 3.472975 2.209341 9 H 3.384675 3.813176 1.088939 2.135314 3.751339 10 H 2.135293 1.088939 3.813125 3.384746 2.704567 11 C 2.922388 2.559396 1.515181 2.518614 3.202440 12 H 3.845872 3.325172 2.156217 3.388557 3.334038 13 H 3.497177 3.280028 2.129915 3.002838 4.280781 14 C 2.518821 1.515184 2.559474 2.922735 2.845964 15 H 3.388413 2.156246 3.324452 3.845595 2.804277 16 H 3.004030 2.130068 3.281012 3.498663 3.895154 17 H 1.087264 2.146410 3.378278 2.167227 3.440164 18 H 2.167256 3.378377 2.146517 1.087259 3.908845 19 O 3.100158 2.948706 3.867438 3.584145 1.389282 20 O 3.584905 3.868591 2.947581 3.100079 2.259581 21 C 3.632595 3.895802 3.894491 3.632020 2.257255 22 H 4.714083 4.861647 4.860394 4.713566 2.954583 23 H 3.544038 4.145051 4.143732 3.543360 3.045291 6 7 8 9 10 6 H 0.000000 7 C 2.209592 0.000000 8 H 2.683972 1.081222 0.000000 9 H 4.482804 2.703198 2.640788 0.000000 10 H 2.640941 3.751840 4.483143 4.889354 0.000000 11 C 3.448993 2.845496 2.777118 2.219087 3.541377 12 H 3.430367 2.804891 2.338409 2.505241 4.212655 13 H 4.498401 3.894576 3.757300 2.586650 4.222624 14 C 2.776927 3.201664 3.448266 3.541362 2.219148 15 H 2.337457 3.332174 3.428195 4.211791 2.505572 16 H 3.756767 4.280215 4.497679 4.223443 2.586605 17 H 4.092298 3.909039 4.841431 4.269416 2.458566 18 H 4.840901 3.439651 4.092821 2.458700 4.269443 19 O 2.100881 2.259649 3.251829 4.551907 3.083266 20 O 3.252020 1.389465 2.100877 3.081734 4.553212 21 C 3.190936 2.257402 3.190783 4.276384 4.278066 22 H 3.694989 2.954908 3.694820 5.140272 5.141904 23 H 4.023347 3.045336 4.023313 4.512757 4.514513 11 12 13 14 15 11 C 0.000000 12 H 1.098311 0.000000 13 H 1.098701 1.746796 0.000000 14 C 1.557837 2.204407 2.181211 0.000000 15 H 2.204436 2.345047 2.897960 1.098301 0.000000 16 H 2.181190 2.897118 2.279110 1.098710 1.746692 17 H 4.008988 4.925081 4.538218 3.491741 4.290794 18 H 3.491561 4.290906 3.862546 4.009340 4.924734 19 O 4.384683 4.647014 5.416554 3.955975 4.025320 20 O 3.955739 4.025842 4.909810 4.384575 4.645689 21 C 4.799516 5.002717 5.795451 4.799670 5.001859 22 H 5.699849 5.755036 6.729451 5.699912 5.754019 23 H 5.236357 5.617984 6.133690 5.236663 5.617381 16 17 18 19 20 16 H 0.000000 17 H 3.863730 0.000000 18 H 4.539855 2.491771 0.000000 19 O 4.910408 3.265795 4.047224 0.000000 20 O 5.416929 4.048409 3.265580 2.295598 0.000000 21 C 5.796144 3.764075 3.763060 1.422824 1.422726 22 H 6.729926 4.809283 4.808351 2.076269 2.076180 23 H 6.134788 3.408079 3.406812 2.067170 2.067219 21 22 23 21 C 0.000000 22 H 1.103015 0.000000 23 H 1.095870 1.802436 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 -0.804765 0.705747 1.470160 2 6 0 -1.097462 1.365742 0.289950 3 6 0 -1.096039 -1.365565 0.290557 4 6 0 -0.804132 -0.704815 1.470601 5 6 0 0.752493 0.691622 -0.903765 6 1 0 0.439565 1.342000 -1.708783 7 6 0 0.752135 -0.691679 -0.903332 8 1 0 0.439862 -1.341972 -1.708717 9 1 0 -0.957478 -2.444562 0.242052 10 1 0 -0.959518 2.444791 0.240829 11 6 0 -2.084510 -0.779528 -0.696994 12 1 0 -1.892483 -1.173741 -1.703974 13 1 0 -3.087516 -1.140131 -0.430372 14 6 0 -2.084700 0.778309 -0.698010 15 1 0 -1.891649 1.171305 -1.705258 16 1 0 -3.088161 1.138977 -0.433155 17 1 0 -0.362358 1.246786 2.303044 18 1 0 -0.361213 -1.244985 2.303771 19 8 0 1.812923 1.147886 -0.130839 20 8 0 1.813136 -1.147712 -0.130723 21 6 0 2.551101 0.000115 0.271831 22 1 0 3.541107 0.000162 -0.214513 23 1 0 2.666653 0.000286 1.361592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9416859 0.9997180 0.9300286 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 648.8866014551 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 2\Endo\endo_TS_3_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000318 -0.000855 -0.000145 Ang= 0.11 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) = -500.490436986 A.U. after 12 cycles NFock= 12 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 -0.000081970 0.000046461 0.000145785 2 6 0.000246768 0.000068532 -0.000403130 3 6 0.000241414 -0.000067523 -0.000383377 4 6 -0.000065064 -0.000039336 0.000134035 5 6 -0.000743499 0.000019528 -0.000332223 6 1 -0.000002022 0.000058531 0.000026698 7 6 -0.000651192 -0.000016981 -0.000375994 8 1 -0.000019326 -0.000060872 0.000039167 9 1 0.000004010 0.000008300 -0.000034945 10 1 -0.000003604 -0.000008909 -0.000032291 11 6 0.000197113 0.000024187 0.000053678 12 1 -0.000010515 0.000038603 -0.000031278 13 1 0.000017022 -0.000022731 0.000047358 14 6 0.000194678 -0.000032409 0.000088632 15 1 0.000000800 -0.000032972 -0.000039628 16 1 0.000021995 0.000023304 0.000055445 17 1 0.000039084 0.000020245 -0.000012311 18 1 0.000042233 -0.000018077 -0.000013960 19 8 0.000609245 0.000129741 0.000768613 20 8 0.000566443 -0.000150522 0.000779552 21 6 -0.000217689 0.000010033 0.000261549 22 1 -0.000280641 0.000004524 -0.000360811 23 1 -0.000105281 -0.000001658 -0.000380564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779552 RMS 0.000248180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000565916 RMS 0.000109904 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03386 -0.00011 0.00016 0.00216 0.00302 Eigenvalues --- 0.00655 0.00942 0.01402 0.01413 0.01568 Eigenvalues --- 0.01609 0.01983 0.02088 0.02104 0.02822 Eigenvalues --- 0.03047 0.03318 0.03608 0.03765 0.03911 Eigenvalues --- 0.04231 0.04435 0.04570 0.05575 0.05737 Eigenvalues --- 0.05999 0.06408 0.07075 0.07789 0.07930 Eigenvalues --- 0.09167 0.09403 0.09881 0.10893 0.11247 Eigenvalues --- 0.11718 0.11944 0.12858 0.14936 0.17338 Eigenvalues --- 0.22198 0.22811 0.23405 0.25206 0.25940 Eigenvalues --- 0.28141 0.28300 0.29462 0.30084 0.30443 Eigenvalues --- 0.30952 0.32704 0.33700 0.35129 0.35151 Eigenvalues --- 0.35971 0.36064 0.36311 0.36527 0.37740 Eigenvalues --- 0.41667 0.43637 0.45744 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D63 D66 1 0.53391 0.53273 0.16459 -0.16431 -0.13848 D74 D3 D33 D6 D34 1 0.13813 -0.13000 0.12971 -0.12353 0.12333 RFO step: Lambda0=6.416308579D-06 Lambda=-4.81164258D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05374552 RMS(Int)= 0.02596595 Iteration 2 RMS(Cart)= 0.03429203 RMS(Int)= 0.00362318 Iteration 3 RMS(Cart)= 0.00180492 RMS(Int)= 0.00323317 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00323317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61450 0.00012 0.00000 -0.00143 -0.00194 2.61256 R2 2.66558 0.00011 0.00000 0.00054 -0.00053 2.66505 R3 2.05463 0.00002 0.00000 -0.00079 -0.00079 2.05384 R4 4.35118 -0.00036 0.00000 -0.02365 -0.02348 4.32770 R5 2.05780 -0.00001 0.00000 0.00013 0.00013 2.05793 R6 2.86328 -0.00012 0.00000 -0.00126 -0.00066 2.86262 R7 2.61459 0.00012 0.00000 -0.00188 -0.00239 2.61220 R8 4.34852 -0.00037 0.00000 -0.01313 -0.01302 4.33550 R9 2.05780 -0.00001 0.00000 0.00013 0.00013 2.05793 R10 2.86328 -0.00011 0.00000 -0.00106 -0.00044 2.86284 R11 2.05462 0.00002 0.00000 -0.00076 -0.00076 2.05387 R12 2.04315 -0.00002 0.00000 0.00145 0.00143 2.04458 R13 2.61406 0.00015 0.00000 -0.00002 -0.00113 2.61293 R14 2.62536 0.00057 0.00000 0.00747 0.00761 2.63298 R15 4.41715 -0.00011 0.00000 0.02210 0.02191 4.43906 R16 2.04321 -0.00002 0.00000 0.00112 0.00111 2.04432 R17 2.62571 0.00055 0.00000 0.00574 0.00574 2.63145 R18 4.41895 -0.00010 0.00000 0.01551 0.01535 4.43430 R19 2.07551 -0.00002 0.00000 -0.00002 -0.00028 2.07523 R20 2.07624 0.00001 0.00000 0.00015 0.00015 2.07640 R21 2.94389 0.00006 0.00000 -0.00020 0.00220 2.94608 R22 2.07549 -0.00001 0.00000 0.00008 -0.00019 2.07530 R23 2.07626 0.00000 0.00000 0.00007 0.00007 2.07633 R24 2.68875 -0.00024 0.00000 -0.00714 -0.00725 2.68150 R25 2.68856 -0.00023 0.00000 -0.00614 -0.00637 2.68219 R26 2.08440 -0.00007 0.00000 0.00870 0.00870 2.09310 R27 2.07089 -0.00039 0.00000 -0.00684 -0.00684 2.06405 A1 2.06849 -0.00001 0.00000 -0.00026 0.00029 2.06878 A2 2.09689 -0.00002 0.00000 0.00013 -0.00013 2.09676 A3 2.09116 0.00002 0.00000 -0.00063 -0.00099 2.09016 A4 1.70380 -0.00001 0.00000 -0.01286 -0.01265 1.69114 A5 2.07646 0.00001 0.00000 -0.00096 -0.00157 2.07489 A6 2.10495 -0.00006 0.00000 0.00277 0.00248 2.10743 A7 1.73650 0.00002 0.00000 0.00141 0.00166 1.73816 A8 1.64280 0.00001 0.00000 0.00789 0.00747 1.65027 A9 2.02339 0.00004 0.00000 -0.00009 0.00079 2.02418 A10 1.70439 -0.00001 0.00000 -0.01533 -0.01511 1.68928 A11 2.07642 0.00001 0.00000 -0.00074 -0.00138 2.07504 A12 2.10461 -0.00006 0.00000 0.00413 0.00381 2.10842 A13 1.73642 0.00001 0.00000 0.00094 0.00117 1.73759 A14 1.64340 0.00001 0.00000 0.00591 0.00549 1.64889 A15 2.02331 0.00004 0.00000 0.00043 0.00132 2.02463 A16 2.06827 0.00000 0.00000 0.00072 0.00128 2.06955 A17 2.09121 0.00001 0.00000 -0.00089 -0.00125 2.08996 A18 2.09700 -0.00002 0.00000 -0.00033 -0.00060 2.09641 A19 1.54815 0.00002 0.00000 0.00238 0.00232 1.55047 A20 1.86753 0.00003 0.00000 0.00325 0.00348 1.87101 A21 1.80152 -0.00005 0.00000 -0.03302 -0.03020 1.77132 A22 2.21642 0.00000 0.00000 0.00293 0.00372 2.22014 A23 2.02373 0.00003 0.00000 0.01739 0.02088 2.04461 A24 1.90545 -0.00004 0.00000 -0.00603 -0.01176 1.89369 A25 1.81688 -0.00005 0.00000 -0.00567 -0.00585 1.81103 A26 1.86839 0.00003 0.00000 -0.00065 -0.00038 1.86801 A27 1.54916 0.00002 0.00000 -0.00313 -0.00317 1.54600 A28 1.80152 -0.00006 0.00000 -0.03370 -0.03091 1.77062 A29 2.21590 0.00000 0.00000 0.00560 0.00636 2.22227 A30 1.90518 -0.00003 0.00000 -0.00452 -0.01046 1.89472 A31 2.02343 0.00003 0.00000 0.01909 0.02248 2.04591 A32 1.81655 -0.00005 0.00000 -0.00333 -0.00353 1.81302 A33 1.92270 0.00002 0.00000 -0.00064 -0.00069 1.92201 A34 1.88646 -0.00005 0.00000 0.00086 0.00088 1.88734 A35 1.96848 0.00004 0.00000 -0.00004 -0.00040 1.96808 A36 1.83827 0.00000 0.00000 -0.00055 -0.00070 1.83757 A37 1.93730 -0.00003 0.00000 -0.00056 -0.00010 1.93719 A38 1.90525 0.00001 0.00000 0.00096 0.00105 1.90631 A39 1.77427 -0.00008 0.00000 -0.00481 -0.00480 1.76946 A40 1.96838 0.00005 0.00000 0.00047 0.00011 1.96849 A41 1.92275 0.00002 0.00000 -0.00113 -0.00120 1.92155 A42 1.88665 -0.00005 0.00000 0.00007 0.00010 1.88675 A43 1.93735 -0.00004 0.00000 -0.00078 -0.00030 1.93705 A44 1.90521 0.00002 0.00000 0.00121 0.00130 1.90652 A45 1.83812 0.00000 0.00000 0.00020 0.00003 1.83814 A46 1.77503 -0.00007 0.00000 -0.00687 -0.00683 1.76820 A47 1.86348 -0.00021 0.00000 -0.01823 -0.04132 1.82216 A48 1.86358 -0.00021 0.00000 -0.01875 -0.04210 1.82148 A49 1.87720 0.00047 0.00000 -0.00702 -0.02571 1.85150 A50 1.91860 -0.00024 0.00000 0.00532 0.00935 1.92796 A51 1.91347 -0.00012 0.00000 -0.00481 0.00034 1.91381 A52 1.91860 -0.00024 0.00000 0.00543 0.00949 1.92809 A53 1.91366 -0.00012 0.00000 -0.00582 -0.00069 1.91297 A54 1.92178 0.00026 0.00000 0.00653 0.00626 1.92804 D1 -1.14935 0.00003 0.00000 -0.00742 -0.00673 -1.15608 D2 -2.98763 0.00002 0.00000 -0.00095 -0.00055 -2.98818 D3 0.58565 0.00002 0.00000 -0.00543 -0.00519 0.58046 D4 1.74589 0.00000 0.00000 -0.01099 -0.01062 1.73528 D5 -0.09238 -0.00002 0.00000 -0.00452 -0.00444 -0.09682 D6 -2.80229 -0.00001 0.00000 -0.00900 -0.00908 -2.81136 D7 0.00021 0.00000 0.00000 -0.00114 -0.00113 -0.00093 D8 2.89603 -0.00004 0.00000 -0.00345 -0.00375 2.89227 D9 -2.89587 0.00004 0.00000 0.00231 0.00262 -2.89326 D10 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D11 -3.04544 0.00001 0.00000 0.00869 0.00873 -3.03671 D12 0.99510 0.00000 0.00000 0.00398 0.00312 0.99823 D13 -1.01424 0.00005 0.00000 0.02422 0.02810 -0.98614 D14 -0.93029 0.00002 0.00000 0.00450 0.00405 -0.92624 D15 3.11025 0.00001 0.00000 -0.00022 -0.00156 3.10869 D16 1.10091 0.00006 0.00000 0.02002 0.02342 1.12433 D17 1.11467 0.00007 0.00000 0.00642 0.00685 1.12152 D18 -1.12798 0.00006 0.00000 0.00171 0.00124 -1.12673 D19 -3.13732 0.00011 0.00000 0.02194 0.02622 -3.11110 D20 -0.55430 -0.00003 0.00000 0.00319 0.00324 -0.55106 D21 -2.72956 -0.00004 0.00000 0.00473 0.00447 -2.72510 D22 1.55372 -0.00002 0.00000 0.00505 0.00501 1.55873 D23 1.21494 -0.00005 0.00000 -0.00655 -0.00657 1.20837 D24 -0.96033 -0.00006 0.00000 -0.00501 -0.00534 -0.96567 D25 -2.96023 -0.00004 0.00000 -0.00469 -0.00480 -2.96503 D26 3.00649 -0.00002 0.00000 -0.00092 -0.00070 3.00580 D27 0.83123 -0.00002 0.00000 0.00062 0.00053 0.83176 D28 -1.16868 0.00000 0.00000 0.00094 0.00108 -1.16760 D29 1.14945 -0.00002 0.00000 0.00774 0.00703 1.15649 D30 -1.74553 0.00001 0.00000 0.01014 0.00976 -1.73577 D31 2.98798 -0.00001 0.00000 -0.00073 -0.00114 2.98684 D32 0.09300 0.00002 0.00000 0.00167 0.00158 0.09458 D33 -0.58655 -0.00002 0.00000 0.00930 0.00908 -0.57747 D34 2.80166 0.00001 0.00000 0.01170 0.01180 2.81346 D35 -0.99440 0.00000 0.00000 -0.00733 -0.00648 -1.00088 D36 3.04613 -0.00001 0.00000 -0.01200 -0.01201 3.03412 D37 1.01499 -0.00004 0.00000 -0.02779 -0.03174 0.98325 D38 -3.10965 -0.00001 0.00000 -0.00256 -0.00123 -3.11088 D39 0.93088 -0.00002 0.00000 -0.00722 -0.00675 0.92413 D40 -1.10026 -0.00005 0.00000 -0.02301 -0.02648 -1.12674 D41 1.12855 -0.00006 0.00000 -0.00448 -0.00404 1.12451 D42 -1.11410 -0.00007 0.00000 -0.00915 -0.00956 -1.12367 D43 3.13794 -0.00010 0.00000 -0.02494 -0.02929 3.10865 D44 2.73148 0.00003 0.00000 -0.01187 -0.01165 2.71984 D45 -1.55175 0.00002 0.00000 -0.01239 -0.01237 -1.56411 D46 0.55625 0.00003 0.00000 -0.01062 -0.01069 0.54556 D47 0.96125 0.00005 0.00000 0.00173 0.00203 0.96328 D48 2.96120 0.00004 0.00000 0.00122 0.00131 2.96252 D49 -1.21399 0.00005 0.00000 0.00298 0.00299 -1.21100 D50 -0.83050 0.00003 0.00000 -0.00244 -0.00237 -0.83288 D51 1.16945 0.00001 0.00000 -0.00296 -0.00309 1.16636 D52 -3.00574 0.00002 0.00000 -0.00119 -0.00142 -3.00715 D53 -0.64440 -0.00005 0.00000 -0.00079 -0.00110 -0.64550 D54 1.28302 0.00002 0.00000 0.00601 0.00619 1.28921 D55 -2.46103 -0.00001 0.00000 0.03318 0.02962 -2.43141 D56 -0.00043 0.00000 0.00000 0.00197 0.00198 0.00155 D57 1.77426 0.00005 0.00000 -0.00013 0.00040 1.77466 D58 -1.93926 0.00006 0.00000 0.04331 0.04236 -1.89690 D59 -1.77329 -0.00006 0.00000 -0.00528 -0.00579 -1.77909 D60 0.00139 -0.00001 0.00000 -0.00738 -0.00737 -0.00598 D61 2.57106 0.00000 0.00000 0.03606 0.03459 2.60565 D62 1.93810 -0.00006 0.00000 -0.03736 -0.03637 1.90172 D63 -2.57040 0.00000 0.00000 -0.03945 -0.03795 -2.60835 D64 -0.00073 0.00001 0.00000 0.00398 0.00401 0.00328 D65 2.06279 0.00003 0.00000 0.20291 0.19984 2.26263 D66 -2.56103 0.00004 0.00000 0.19367 0.19227 -2.36876 D67 0.08082 0.00002 0.00000 0.21759 0.21447 0.29529 D68 0.33597 0.00003 0.00000 0.00008 0.00020 0.33617 D69 0.64348 0.00005 0.00000 0.00523 0.00552 0.64900 D70 -1.28571 -0.00001 0.00000 0.00710 0.00690 -1.27881 D71 2.46059 0.00000 0.00000 -0.03203 -0.02868 2.43191 D72 -2.06250 -0.00003 0.00000 -0.20504 -0.20187 -2.26437 D73 -0.07967 -0.00004 0.00000 -0.22386 -0.22066 -0.30033 D74 2.56024 -0.00003 0.00000 -0.18963 -0.18802 2.37222 D75 -0.33390 -0.00003 0.00000 -0.00976 -0.00987 -0.34378 D76 -0.62262 0.00002 0.00000 0.00677 0.00649 -0.61613 D77 -2.65295 0.00006 0.00000 0.00637 0.00618 -2.64677 D78 1.57042 0.00006 0.00000 0.00584 0.00539 1.57581 D79 -0.00114 0.00000 0.00000 0.00425 0.00426 0.00311 D80 2.16611 0.00004 0.00000 0.00251 0.00253 2.16864 D81 -2.09853 0.00002 0.00000 0.00303 0.00316 -2.09537 D82 -2.16838 -0.00004 0.00000 0.00555 0.00555 -2.16283 D83 -0.00112 0.00000 0.00000 0.00382 0.00382 0.00270 D84 2.01742 -0.00001 0.00000 0.00433 0.00445 2.02188 D85 2.09609 -0.00002 0.00000 0.00596 0.00583 2.10192 D86 -2.01984 0.00001 0.00000 0.00423 0.00411 -2.01573 D87 -0.00130 0.00000 0.00000 0.00474 0.00474 0.00344 D88 0.62195 -0.00001 0.00000 -0.00356 -0.00328 0.61867 D89 -1.57103 -0.00006 0.00000 -0.00276 -0.00232 -1.57336 D90 2.65245 -0.00006 0.00000 -0.00391 -0.00373 2.64872 D91 -0.12870 -0.00009 0.00000 -0.35305 -0.35145 -0.48015 D92 1.95988 -0.00024 0.00000 -0.34766 -0.35014 1.60973 D93 -2.20842 -0.00015 0.00000 -0.33925 -0.33609 -2.54452 D94 0.12827 0.00009 0.00000 0.35540 0.35374 0.48201 D95 -1.96031 0.00024 0.00000 0.35008 0.35253 -1.60779 D96 2.20787 0.00016 0.00000 0.34225 0.33906 2.54694 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.621969 0.001800 NO RMS Displacement 0.085587 0.001200 NO Predicted change in Energy=-4.728718D-04 Optimization stopped. -- Wrong number of Negative eigenvalues: Desired= 1 Actual= 2 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3825 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.4103 -DE/DX = 0.0001 ! ! R3 R(1,17) 1.0868 -DE/DX = 0.0 ! ! R4 R(2,5) 2.2901 -DE/DX = -0.0004 ! ! R5 R(2,10) 1.089 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5148 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.3823 -DE/DX = 0.0001 ! ! R8 R(3,7) 2.2942 -DE/DX = -0.0004 ! ! R9 R(3,9) 1.089 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5149 -DE/DX = -0.0001 ! ! R11 R(4,18) 1.0869 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0819 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3827 -DE/DX = 0.0001 ! ! R14 R(5,19) 1.3933 -DE/DX = 0.0006 ! ! R15 R(6,15) 2.349 -DE/DX = -0.0001 ! ! R16 R(7,8) 1.0818 -DE/DX = 0.0 ! ! R17 R(7,20) 1.3925 -DE/DX = 0.0005 ! ! R18 R(8,12) 2.3465 -DE/DX = -0.0001 ! ! R19 R(11,12) 1.0982 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0988 -DE/DX = 0.0 ! ! R21 R(11,14) 1.559 -DE/DX = 0.0001 ! ! R22 R(14,15) 1.0982 -DE/DX = 0.0 ! ! R23 R(14,16) 1.0987 -DE/DX = 0.0 ! ! R24 R(19,21) 1.419 -DE/DX = -0.0002 ! ! R25 R(20,21) 1.4194 -DE/DX = -0.0002 ! ! R26 R(21,22) 1.1076 -DE/DX = -0.0001 ! ! R27 R(21,23) 1.0922 -DE/DX = -0.0004 ! ! A1 A(2,1,4) 118.5325 -DE/DX = 0.0 ! ! A2 A(2,1,17) 120.1356 -DE/DX = 0.0 ! ! A3 A(4,1,17) 119.7576 -DE/DX = 0.0 ! ! A4 A(1,2,5) 96.8953 -DE/DX = 0.0 ! ! A5 A(1,2,10) 118.8823 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.7468 -DE/DX = -0.0001 ! ! A7 A(5,2,10) 99.5892 -DE/DX = 0.0 ! ! A8 A(5,2,14) 94.5538 -DE/DX = 0.0 ! ! A9 A(10,2,14) 115.977 -DE/DX = 0.0 ! ! A10 A(4,3,7) 96.7885 -DE/DX = 0.0 ! ! A11 A(4,3,9) 118.891 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.8036 -DE/DX = -0.0001 ! ! A13 A(7,3,9) 99.5566 -DE/DX = 0.0 ! ! A14 A(7,3,11) 94.4743 -DE/DX = 0.0 ! ! A15 A(9,3,11) 116.0027 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5763 -DE/DX = 0.0 ! ! A17 A(1,4,18) 119.7459 -DE/DX = 0.0 ! ! A18 A(3,4,18) 120.1152 -DE/DX = 0.0 ! ! A19 A(2,5,6) 88.8353 -DE/DX = 0.0 ! ! A20 A(2,5,7) 107.2011 -DE/DX = 0.0 ! ! A21 A(2,5,19) 101.489 -DE/DX = 0.0 ! ! A22 A(6,5,7) 127.2047 -DE/DX = 0.0 ! ! A23 A(6,5,19) 117.1473 -DE/DX = 0.0 ! ! A24 A(7,5,19) 108.5005 -DE/DX = 0.0 ! ! A25 A(5,6,15) 103.7645 -DE/DX = -0.0001 ! ! A26 A(3,7,5) 107.0291 -DE/DX = 0.0 ! ! A27 A(3,7,8) 88.579 -DE/DX = 0.0 ! ! A28 A(3,7,20) 101.4488 -DE/DX = -0.0001 ! ! A29 A(5,7,8) 127.3265 -DE/DX = 0.0 ! ! A30 A(5,7,20) 108.5593 -DE/DX = 0.0 ! ! A31 A(8,7,20) 117.2219 -DE/DX = 0.0 ! ! A32 A(7,8,12) 103.8784 -DE/DX = 0.0 ! ! A33 A(3,11,12) 110.1229 -DE/DX = 0.0 ! ! A34 A(3,11,13) 108.1366 -DE/DX = 0.0 ! ! A35 A(3,11,14) 112.7626 -DE/DX = 0.0 ! ! A36 A(12,11,13) 105.2849 -DE/DX = 0.0 ! ! A37 A(12,11,14) 110.9931 -DE/DX = 0.0 ! ! A38 A(13,11,14) 109.2233 -DE/DX = 0.0 ! ! A39 A(8,12,11) 101.3827 -DE/DX = -0.0001 ! ! A40 A(2,14,11) 112.7864 -DE/DX = 0.0 ! ! A41 A(2,14,15) 110.0967 -DE/DX = 0.0 ! ! A42 A(2,14,16) 108.1028 -DE/DX = -0.0001 ! ! A43 A(11,14,15) 110.9845 -DE/DX = 0.0 ! ! A44 A(11,14,16) 109.2354 -DE/DX = 0.0 ! ! A45 A(15,14,16) 105.3179 -DE/DX = 0.0 ! ! A46 A(6,15,14) 101.3102 -DE/DX = -0.0001 ! ! A47 A(5,19,21) 104.4021 -DE/DX = -0.0002 ! ! A48 A(7,20,21) 104.3631 -DE/DX = -0.0002 ! ! A49 A(19,21,20) 106.083 -DE/DX = 0.0005 ! ! A50 A(19,21,22) 110.4637 -DE/DX = -0.0002 ! ! A51 A(19,21,23) 109.6535 -DE/DX = -0.0001 ! ! A52 A(20,21,22) 110.4712 -DE/DX = -0.0002 ! ! A53 A(20,21,23) 109.6052 -DE/DX = -0.0001 ! ! A54 A(22,21,23) 110.4687 -DE/DX = 0.0003 ! ! D1 D(4,1,2,5) -66.2386 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -171.2103 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 33.2581 -DE/DX = 0.0 ! ! D4 D(17,1,2,5) 99.4241 -DE/DX = 0.0 ! ! D5 D(17,1,2,10) -5.5476 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -161.0792 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.053 -DE/DX = 0.0 ! ! D8 D(2,1,4,18) 165.715 -DE/DX = 0.0 ! ! D9 D(17,1,4,3) -165.7713 -DE/DX = 0.0 ! ! D10 D(17,1,4,18) -0.0033 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -173.9905 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 57.1941 -DE/DX = 0.0 ! ! D13 D(1,2,5,19) -56.5018 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) -53.0695 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 178.1151 -DE/DX = 0.0 ! ! D16 D(10,2,5,19) 64.4191 -DE/DX = 0.0001 ! ! D17 D(14,2,5,6) 64.2582 -DE/DX = 0.0001 ! ! D18 D(14,2,5,7) -64.5571 -DE/DX = 0.0001 ! ! D19 D(14,2,5,19) -178.2531 -DE/DX = 0.0001 ! ! D20 D(1,2,14,11) -31.5734 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -156.1366 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 89.3088 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 69.2343 -DE/DX = -0.0001 ! ! D24 D(5,2,14,15) -55.3289 -DE/DX = -0.0001 ! ! D25 D(5,2,14,16) -169.8835 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 172.2194 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 47.6562 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -66.8985 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 66.2618 -DE/DX = 0.0 ! ! D30 D(7,3,4,18) -99.4522 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 171.1332 -DE/DX = 0.0 ! ! D32 D(9,3,4,18) 5.4192 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -33.0867 -DE/DX = 0.0 ! ! D34 D(11,3,4,18) 161.1993 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -57.3465 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 173.8423 -DE/DX = 0.0 ! ! D37 D(4,3,7,20) 56.3361 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -178.24 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 52.9487 -DE/DX = 0.0 ! ! D40 D(9,3,7,20) -64.5575 -DE/DX = -0.0001 ! ! D41 D(11,3,7,5) 64.4298 -DE/DX = -0.0001 ! ! D42 D(11,3,7,8) -64.3815 -DE/DX = -0.0001 ! ! D43 D(11,3,7,20) 178.1124 -DE/DX = -0.0001 ! ! D44 D(4,3,11,12) 155.8351 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -89.617 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 31.2581 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 55.1919 -DE/DX = 0.0001 ! ! D48 D(7,3,11,13) 169.7398 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -69.3851 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -47.7202 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 66.8277 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) -172.2972 -DE/DX = 0.0 ! ! D53 D(2,5,6,15) -36.9843 -DE/DX = 0.0 ! ! D54 D(7,5,6,15) 73.8665 -DE/DX = 0.0 ! ! D55 D(19,5,6,15) -139.3094 -DE/DX = 0.0 ! ! D56 D(2,5,7,3) 0.0888 -DE/DX = 0.0 ! ! D57 D(2,5,7,8) 101.6805 -DE/DX = 0.0001 ! ! D58 D(2,5,7,20) -108.6841 -DE/DX = 0.0001 ! ! D59 D(6,5,7,3) -101.9341 -DE/DX = -0.0001 ! ! D60 D(6,5,7,8) -0.3424 -DE/DX = 0.0 ! ! D61 D(6,5,7,20) 149.293 -DE/DX = 0.0 ! ! D62 D(19,5,7,3) 108.9606 -DE/DX = -0.0001 ! ! D63 D(19,5,7,8) -149.4477 -DE/DX = 0.0 ! ! D64 D(19,5,7,20) 0.1878 -DE/DX = 0.0 ! ! D65 D(2,5,19,21) 129.639 -DE/DX = 0.0 ! ! D66 D(6,5,19,21) -135.7201 -DE/DX = 0.0 ! ! D67 D(7,5,19,21) 16.919 -DE/DX = 0.0 ! ! D68 D(5,6,15,14) 19.2612 -DE/DX = 0.0 ! ! D69 D(3,7,8,12) 37.1851 -DE/DX = 0.0 ! ! D70 D(5,7,8,12) -73.2705 -DE/DX = 0.0 ! ! D71 D(20,7,8,12) 139.3382 -DE/DX = 0.0 ! ! D72 D(3,7,20,21) -129.739 -DE/DX = 0.0 ! ! D73 D(5,7,20,21) -17.2075 -DE/DX = 0.0 ! ! D74 D(8,7,20,21) 135.918 -DE/DX = 0.0 ! ! D75 D(7,8,12,11) -19.6969 -DE/DX = 0.0 ! ! D76 D(3,11,12,8) -35.3014 -DE/DX = 0.0 ! ! D77 D(13,11,12,8) -151.6487 -DE/DX = 0.0001 ! ! D78 D(14,11,12,8) 90.2872 -DE/DX = 0.0001 ! ! D79 D(3,11,14,2) 0.1782 -DE/DX = 0.0 ! ! D80 D(3,11,14,15) 124.2541 -DE/DX = 0.0 ! ! D81 D(3,11,14,16) -120.0558 -DE/DX = 0.0 ! ! D82 D(12,11,14,2) -123.921 -DE/DX = 0.0 ! ! D83 D(12,11,14,15) 0.1549 -DE/DX = 0.0 ! ! D84 D(12,11,14,16) 115.845 -DE/DX = 0.0 ! ! D85 D(13,11,14,2) 120.4312 -DE/DX = 0.0 ! ! D86 D(13,11,14,15) -115.4929 -DE/DX = 0.0 ! ! D87 D(13,11,14,16) 0.1972 -DE/DX = 0.0 ! ! D88 D(2,14,15,6) 35.4473 -DE/DX = 0.0 ! ! D89 D(11,14,15,6) -90.1467 -DE/DX = -0.0001 ! ! D90 D(16,14,15,6) 151.7602 -DE/DX = -0.0001 ! ! D91 D(5,19,21,20) -27.5106 -DE/DX = -0.0001 ! ! D92 D(5,19,21,22) 92.2309 -DE/DX = -0.0002 ! ! D93 D(5,19,21,23) -145.7901 -DE/DX = -0.0001 ! ! D94 D(7,20,21,19) 27.6172 -DE/DX = 0.0001 ! ! D95 D(7,20,21,22) -92.1194 -DE/DX = 0.0002 ! ! D96 D(7,20,21,23) 145.9287 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900897 -0.082807 0.079297 2 6 0 -1.241659 0.579244 -1.086778 3 6 0 -1.242379 -2.152061 -1.090409 4 6 0 -0.901366 -1.493369 0.077553 5 6 0 0.556777 -0.094360 -2.357058 6 1 0 0.211320 0.557502 -3.147440 7 6 0 0.555341 -1.477659 -2.358727 8 1 0 0.209491 -2.126466 -3.151493 9 1 0 -1.106800 -3.231082 -1.146259 10 1 0 -1.105010 1.658267 -1.139914 11 6 0 -2.270405 -1.563762 -2.035311 12 1 0 -2.120525 -1.956542 -3.049977 13 1 0 -3.261804 -1.924050 -1.727962 14 6 0 -2.269401 -0.005926 -2.033934 15 1 0 -2.117885 0.388502 -3.047706 16 1 0 -3.260756 0.355060 -1.727228 17 1 0 -0.423974 0.456608 0.893986 18 1 0 -0.424776 -2.035161 0.890852 19 8 0 1.648646 0.359923 -1.627980 20 8 0 1.647042 -1.935672 -1.631386 21 6 0 2.401944 -0.789014 -1.257960 22 1 0 3.370976 -0.788929 -1.784856 23 1 0 2.562494 -0.790629 -0.173916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383532 0.000000 3 C 2.401382 2.731307 0.000000 4 C 1.410563 2.401497 1.383583 0.000000 5 C 2.839150 2.302548 3.012556 3.163974 0.000000 6 H 3.472586 2.521497 3.699506 3.980542 1.081189 7 C 3.163891 3.012957 2.301139 2.838608 1.383300 8 H 3.980894 3.699967 2.521240 3.472975 2.209341 9 H 3.384675 3.813176 1.088939 2.135314 3.751339 10 H 2.135293 1.088939 3.813125 3.384746 2.704567 11 C 2.922388 2.559396 1.515181 2.518614 3.202440 12 H 3.845872 3.325172 2.156217 3.388557 3.334038 13 H 3.497177 3.280028 2.129915 3.002838 4.280781 14 C 2.518821 1.515184 2.559474 2.922735 2.845964 15 H 3.388413 2.156246 3.324452 3.845595 2.804277 16 H 3.004030 2.130068 3.281012 3.498663 3.895154 17 H 1.087264 2.146410 3.378278 2.167227 3.440164 18 H 2.167256 3.378377 2.146517 1.087259 3.908845 19 O 3.100158 2.948706 3.867438 3.584145 1.389282 20 O 3.584905 3.868591 2.947581 3.100079 2.259581 21 C 3.632595 3.895802 3.894491 3.632020 2.257255 22 H 4.714083 4.861647 4.860394 4.713566 2.954583 23 H 3.544038 4.145051 4.143732 3.543360 3.045291 6 7 8 9 10 6 H 0.000000 7 C 2.209592 0.000000 8 H 2.683972 1.081222 0.000000 9 H 4.482804 2.703198 2.640788 0.000000 10 H 2.640941 3.751840 4.483143 4.889354 0.000000 11 C 3.448993 2.845496 2.777118 2.219087 3.541377 12 H 3.430367 2.804891 2.338409 2.505241 4.212655 13 H 4.498401 3.894576 3.757300 2.586650 4.222624 14 C 2.776927 3.201664 3.448266 3.541362 2.219148 15 H 2.337457 3.332174 3.428195 4.211791 2.505572 16 H 3.756767 4.280215 4.497679 4.223443 2.586605 17 H 4.092298 3.909039 4.841431 4.269416 2.458566 18 H 4.840901 3.439651 4.092821 2.458700 4.269443 19 O 2.100881 2.259649 3.251829 4.551907 3.083266 20 O 3.252020 1.389465 2.100877 3.081734 4.553212 21 C 3.190936 2.257402 3.190783 4.276384 4.278066 22 H 3.694989 2.954908 3.694820 5.140272 5.141904 23 H 4.023347 3.045336 4.023313 4.512757 4.514513 11 12 13 14 15 11 C 0.000000 12 H 1.098311 0.000000 13 H 1.098701 1.746796 0.000000 14 C 1.557837 2.204407 2.181211 0.000000 15 H 2.204436 2.345047 2.897960 1.098301 0.000000 16 H 2.181190 2.897118 2.279110 1.098710 1.746692 17 H 4.008988 4.925081 4.538218 3.491741 4.290794 18 H 3.491561 4.290906 3.862546 4.009340 4.924734 19 O 4.384683 4.647014 5.416554 3.955975 4.025320 20 O 3.955739 4.025842 4.909810 4.384575 4.645689 21 C 4.799516 5.002717 5.795451 4.799670 5.001859 22 H 5.699849 5.755036 6.729451 5.699912 5.754019 23 H 5.236357 5.617984 6.133690 5.236663 5.617381 16 17 18 19 20 16 H 0.000000 17 H 3.863730 0.000000 18 H 4.539855 2.491771 0.000000 19 O 4.910408 3.265795 4.047224 0.000000 20 O 5.416929 4.048409 3.265580 2.295598 0.000000 21 C 5.796144 3.764075 3.763060 1.422824 1.422726 22 H 6.729926 4.809283 4.808351 2.076269 2.076180 23 H 6.134788 3.408079 3.406812 2.067170 2.067219 21 22 23 21 C 0.000000 22 H 1.103015 0.000000 23 H 1.095870 1.802436 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 -0.804765 0.705747 1.470160 2 6 0 -1.097462 1.365742 0.289950 3 6 0 -1.096039 -1.365565 0.290557 4 6 0 -0.804132 -0.704815 1.470601 5 6 0 0.752493 0.691622 -0.903765 6 1 0 0.439565 1.342000 -1.708783 7 6 0 0.752135 -0.691679 -0.903332 8 1 0 0.439862 -1.341972 -1.708717 9 1 0 -0.957478 -2.444562 0.242052 10 1 0 -0.959518 2.444791 0.240829 11 6 0 -2.084510 -0.779528 -0.696994 12 1 0 -1.892483 -1.173741 -1.703974 13 1 0 -3.087516 -1.140131 -0.430372 14 6 0 -2.084700 0.778309 -0.698010 15 1 0 -1.891649 1.171305 -1.705258 16 1 0 -3.088161 1.138977 -0.433155 17 1 0 -0.362358 1.246786 2.303044 18 1 0 -0.361213 -1.244985 2.303771 19 8 0 1.812923 1.147886 -0.130839 20 8 0 1.813136 -1.147712 -0.130723 21 6 0 2.551101 0.000115 0.271831 22 1 0 3.541107 0.000162 -0.214513 23 1 0 2.666653 0.000286 1.361592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9416859 0.9997180 0.9300286 ********************************************************************** 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 -- -19.16951 -19.16945 -10.28718 -10.23792 -10.23732 Alpha occ. eigenvalues -- -10.18575 -10.18558 -10.18495 -10.18493 -10.16889 Alpha occ. eigenvalues -- -10.16840 -1.10252 -1.00805 -0.83041 -0.76293 Alpha occ. eigenvalues -- -0.73592 -0.72963 -0.64185 -0.61037 -0.60664 Alpha occ. eigenvalues -- -0.58523 -0.53003 -0.49959 -0.49442 -0.47106 Alpha occ. eigenvalues -- -0.45491 -0.45056 -0.43780 -0.40852 -0.39706 Alpha occ. eigenvalues -- -0.38935 -0.38181 -0.36097 -0.35006 -0.34699 Alpha occ. eigenvalues -- -0.33521 -0.32272 -0.31732 -0.27673 -0.19625 Alpha occ. eigenvalues -- -0.18690 Alpha virt. eigenvalues -- -0.00450 0.01665 0.08052 0.10884 0.11229 Alpha virt. eigenvalues -- 0.11707 0.13111 0.13472 0.14119 0.15477 Alpha virt. eigenvalues -- 0.16915 0.17217 0.17578 0.18089 0.19789 Alpha virt. eigenvalues -- 0.20233 0.20907 0.24290 0.24354 0.24832 Alpha virt. eigenvalues -- 0.30600 0.31677 0.33147 0.37507 0.43503 Alpha virt. eigenvalues -- 0.47006 0.48227 0.48725 0.50438 0.52731 Alpha virt. eigenvalues -- 0.53244 0.54503 0.57066 0.57417 0.58227 Alpha virt. eigenvalues -- 0.58333 0.60631 0.62438 0.64702 0.65171 Alpha virt. eigenvalues -- 0.68036 0.69515 0.72530 0.73806 0.75660 Alpha virt. eigenvalues -- 0.76600 0.80514 0.81865 0.82273 0.83625 Alpha virt. eigenvalues -- 0.83949 0.84904 0.85320 0.86622 0.87631 Alpha virt. eigenvalues -- 0.88787 0.89101 0.89525 0.90331 0.92192 Alpha virt. eigenvalues -- 0.94762 0.96297 0.97116 0.98990 1.01791 Alpha virt. eigenvalues -- 1.05185 1.06357 1.12315 1.13228 1.14076 Alpha virt. eigenvalues -- 1.14145 1.20030 1.20171 1.24859 1.28415 Alpha virt. eigenvalues -- 1.32175 1.33019 1.40498 1.41716 1.44427 Alpha virt. eigenvalues -- 1.46545 1.48006 1.53476 1.54430 1.58942 Alpha virt. eigenvalues -- 1.63246 1.64140 1.69899 1.72595 1.74878 Alpha virt. eigenvalues -- 1.76269 1.78405 1.85772 1.87641 1.88667 Alpha virt. eigenvalues -- 1.89842 1.94389 1.96100 1.96689 1.98643 Alpha virt. eigenvalues -- 1.99988 2.01418 2.03149 2.04419 2.07540 Alpha virt. eigenvalues -- 2.10098 2.11611 2.20134 2.20624 2.22753 Alpha virt. eigenvalues -- 2.24365 2.27241 2.27552 2.31154 2.31810 Alpha virt. eigenvalues -- 2.36788 2.41275 2.44692 2.45883 2.46708 Alpha virt. eigenvalues -- 2.48681 2.50663 2.56216 2.59036 2.63455 Alpha virt. eigenvalues -- 2.64426 2.67402 2.69176 2.69676 2.74687 Alpha virt. eigenvalues -- 2.78035 2.80057 2.88321 2.88720 2.94285 Alpha virt. eigenvalues -- 3.12922 3.13683 4.02406 4.11729 4.12834 Alpha virt. eigenvalues -- 4.22973 4.28185 4.36090 4.37732 4.44882 Alpha virt. eigenvalues -- 4.50983 4.60334 4.86807 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16951 -19.16945 -10.28718 -10.23792 -10.23732 1 1 C 1S 0.00002 -0.00001 -0.00002 -0.00015 0.00013 2 2S 0.00004 -0.00004 -0.00004 -0.00020 0.00031 3 2PX 0.00006 -0.00001 -0.00005 -0.00009 0.00005 4 2PY 0.00001 0.00000 0.00001 0.00004 0.00002 5 2PZ -0.00002 0.00000 -0.00004 0.00014 -0.00014 6 3S -0.00060 0.00056 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175 2PZ 0.76140 176 3S 0.44972 177 3PX 0.20291 178 3PY 0.09959 179 3PZ 0.27453 180 4XX 0.01048 181 4YY 0.00363 182 4ZZ 0.01220 183 4XY 0.02297 184 4XZ 0.01162 185 4YZ 0.01455 186 22 H 1S 0.54077 187 2S 0.32744 188 23 H 1S 0.54146 189 2S 0.30906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868747 0.566243 -0.040617 0.514319 -0.013575 -0.000297 2 C 0.566243 4.996838 -0.023171 -0.040627 0.110576 -0.024911 3 C -0.040617 -0.023171 4.997036 0.566057 -0.005489 0.001556 4 C 0.514319 -0.040627 0.566057 4.869148 -0.027346 0.001147 5 C -0.013575 0.110576 -0.005489 -0.027346 4.913715 0.364428 6 H -0.000297 -0.024911 0.001556 0.001147 0.364428 0.563637 7 C -0.027294 -0.005468 0.110726 -0.013657 0.512333 -0.044736 8 H 0.001145 0.001555 -0.024957 -0.000287 -0.044712 -0.000407 9 H 0.007101 0.000195 0.361575 -0.038479 0.000950 -0.000045 10 H -0.038471 0.361573 0.000194 0.007100 -0.008987 0.000054 11 C -0.030262 -0.035252 0.370503 -0.024941 -0.008860 0.000189 12 H 0.000898 0.001655 -0.037773 0.003489 0.000514 -0.000515 13 H 0.001865 0.002244 -0.034123 -0.005775 0.000384 0.000014 14 C -0.024943 0.370605 -0.035223 -0.030277 -0.016192 -0.002061 15 H 0.003480 -0.037783 0.001644 0.000900 -0.005362 0.007845 16 H -0.005755 -0.034122 0.002258 0.001856 0.002096 -0.000271 17 H 0.367068 -0.049412 0.005908 -0.050602 0.000174 -0.000106 18 H -0.050586 0.005907 -0.049412 0.367072 0.000249 0.000011 19 O 0.001851 -0.020206 -0.000131 0.002376 0.236529 -0.034712 20 O 0.002357 -0.000125 -0.020249 0.001849 -0.040308 0.002156 21 C 0.001783 0.000951 0.000954 0.001789 -0.061472 0.005565 22 H 0.000190 -0.000094 -0.000094 0.000191 0.004958 0.000421 23 H -0.000233 0.000401 0.000403 -0.000234 0.004526 -0.000341 7 8 9 10 11 12 1 C -0.027294 0.001145 0.007101 -0.038471 -0.030262 0.000898 2 C -0.005468 0.001555 0.000195 0.361573 -0.035252 0.001655 3 C 0.110726 -0.024957 0.361575 0.000194 0.370503 -0.037773 4 C -0.013657 -0.000287 -0.038479 0.007100 -0.024941 0.003489 5 C 0.512333 -0.044712 0.000950 -0.008987 -0.008860 0.000514 6 H -0.044736 -0.000407 -0.000045 0.000054 0.000189 -0.000515 7 C 4.913926 0.364392 -0.009013 0.000946 -0.016303 -0.005343 8 H 0.364392 0.563750 0.000050 -0.000045 -0.002047 0.007831 9 H -0.009013 0.000050 0.610726 -0.000004 -0.053076 -0.001189 10 H 0.000946 -0.000045 -0.000004 0.610736 0.005232 -0.000165 11 C -0.016303 -0.002047 -0.053076 0.005232 5.076805 0.356903 12 H -0.005343 0.007831 -0.001189 -0.000165 0.356903 0.625486 13 H 0.002101 -0.000271 -0.000572 -0.000109 0.368082 -0.043492 14 C -0.008846 0.000184 0.005232 -0.053087 0.329214 -0.028693 15 H 0.000513 -0.000518 -0.000165 -0.001181 -0.028682 -0.011500 16 H 0.000386 0.000014 -0.000109 -0.000575 -0.035342 0.004719 17 H 0.000250 0.000011 -0.000146 -0.007937 -0.000124 0.000016 18 H 0.000171 -0.000106 -0.007933 -0.000146 0.005603 -0.000186 19 O -0.040306 0.002157 -0.000012 0.000731 0.000171 -0.000004 20 O 0.236491 -0.034723 0.000733 -0.000012 0.000381 0.000145 21 C -0.061503 0.005562 -0.000076 -0.000076 -0.000006 -0.000011 22 H 0.004973 0.000422 0.000000 0.000000 0.000003 0.000000 23 H 0.004514 -0.000342 0.000002 0.000002 -0.000007 -0.000001 13 14 15 16 17 18 1 C 0.001865 -0.024943 0.003480 -0.005755 0.367068 -0.050586 2 C 0.002244 0.370605 -0.037783 -0.034122 -0.049412 0.005907 3 C -0.034123 -0.035223 0.001644 0.002258 0.005908 -0.049412 4 C -0.005775 -0.030277 0.000900 0.001856 -0.050602 0.367072 5 C 0.000384 -0.016192 -0.005362 0.002096 0.000174 0.000249 6 H 0.000014 -0.002061 0.007845 -0.000271 -0.000106 0.000011 7 C 0.002101 -0.008846 0.000513 0.000386 0.000250 0.000171 8 H -0.000271 0.000184 -0.000518 0.000014 0.000011 -0.000106 9 H -0.000572 0.005232 -0.000165 -0.000109 -0.000146 -0.007933 10 H -0.000109 -0.053087 -0.001181 -0.000575 -0.007937 -0.000146 11 C 0.368082 0.329214 -0.028682 -0.035342 -0.000124 0.005603 12 H -0.043492 -0.028693 -0.011500 0.004719 0.000016 -0.000186 13 H 0.602031 -0.035331 0.004725 -0.010608 -0.000001 -0.000058 14 C -0.035331 5.076682 0.356893 0.368088 0.005604 -0.000123 15 H 0.004725 0.356893 0.625539 -0.043525 -0.000186 0.000016 16 H -0.010608 0.368088 -0.043525 0.602072 -0.000058 -0.000001 17 H -0.000001 0.005604 -0.000186 -0.000058 0.614061 -0.007105 18 H -0.000058 -0.000123 0.000016 -0.000001 -0.007105 0.614041 19 O -0.000001 0.000377 0.000145 -0.000024 0.000310 -0.000018 20 O -0.000024 0.000170 -0.000004 -0.000001 -0.000018 0.000313 21 C 0.000001 -0.000006 -0.000011 0.000001 0.000092 0.000093 22 H 0.000000 0.000003 0.000000 0.000000 0.000001 0.000001 23 H 0.000000 -0.000007 -0.000001 0.000000 0.000200 0.000200 19 20 21 22 23 1 C 0.001851 0.002357 0.001783 0.000190 -0.000233 2 C -0.020206 -0.000125 0.000951 -0.000094 0.000401 3 C -0.000131 -0.020249 0.000954 -0.000094 0.000403 4 C 0.002376 0.001849 0.001789 0.000191 -0.000234 5 C 0.236529 -0.040308 -0.061472 0.004958 0.004526 6 H -0.034712 0.002156 0.005565 0.000421 -0.000341 7 C -0.040306 0.236491 -0.061503 0.004973 0.004514 8 H 0.002157 -0.034723 0.005562 0.000422 -0.000342 9 H -0.000012 0.000733 -0.000076 0.000000 0.000002 10 H 0.000731 -0.000012 -0.000076 0.000000 0.000002 11 C 0.000171 0.000381 -0.000006 0.000003 -0.000007 12 H -0.000004 0.000145 -0.000011 0.000000 -0.000001 13 H -0.000001 -0.000024 0.000001 0.000000 0.000000 14 C 0.000377 0.000170 -0.000006 0.000003 -0.000007 15 H 0.000145 -0.000004 -0.000011 0.000000 -0.000001 16 H -0.000024 -0.000001 0.000001 0.000000 0.000000 17 H 0.000310 -0.000018 0.000092 0.000001 0.000200 18 H -0.000018 0.000313 0.000093 0.000001 0.000200 19 O 8.193010 -0.043374 0.264660 -0.045817 -0.038007 20 O -0.043374 8.193153 0.264746 -0.045847 -0.038010 21 C 0.264660 0.264746 4.649371 0.347959 0.368786 22 H -0.045817 -0.045847 0.347959 0.672619 -0.071680 23 H -0.038007 -0.038010 0.368786 -0.071680 0.620352 Mulliken charges: 1 1 C -0.105014 2 C -0.147573 3 C -0.147575 4 C -0.105067 5 C 0.080869 6 H 0.161379 7 C 0.080744 8 H 0.161340 9 H 0.124256 10 H 0.124228 11 C -0.278185 12 H 0.127215 13 H 0.148918 14 C -0.278262 15 H 0.127215 16 H 0.148900 17 H 0.122000 18 H 0.121999 19 O -0.479705 20 O -0.479799 21 C 0.210848 22 H 0.131791 23 H 0.149479 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016986 2 C -0.023346 3 C -0.023319 4 C 0.016932 5 C 0.242248 7 C 0.242085 11 C -0.002052 14 C -0.002148 19 O -0.479705 20 O -0.479799 21 C 0.492118 Electronic spatial extent (au): = 1484.2031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1592 Y= 0.0004 Z= -0.9745 Tot= 0.9874 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.9043 YY= -66.3753 ZZ= -62.1298 XY= 0.0017 XZ= 3.1729 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2322 YY= -2.2388 ZZ= 2.0066 XY= 0.0017 XZ= 3.1729 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.9416 YYY= 0.0022 ZZZ= -1.7827 XYY= -4.0817 XXY= 0.0042 XXZ= 0.7783 XZZ= 11.0142 YZZ= 0.0040 YYZ= -2.8184 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1034.7188 YYYY= -454.1210 ZZZZ= -378.4560 XXXY= 0.0177 XXXZ= 17.9241 YYYX= -0.0051 YYYZ= -0.0007 ZZZX= 9.6506 ZZZY= 0.0057 XXYY= -280.5104 XXZZ= -255.7880 YYZZ= -135.0264 XXYZ= -0.0075 YYXZ= 1.4710 ZZXY= -0.0003 N-N= 6.488866014551D+02 E-N=-2.462843539872D+03 KE= 4.958629067907D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.169513 29.026199 2 O -19.169453 29.026209 3 O -10.287178 15.888403 4 O -10.237923 15.880731 5 O -10.237315 15.892042 6 O -10.185750 15.881714 7 O -10.185579 15.887814 8 O -10.184952 15.890430 9 O -10.184931 15.886004 10 O -10.168889 15.876562 11 O -10.168395 15.886098 12 O -1.102522 2.295200 13 O -1.008045 2.784917 14 O -0.830413 1.393625 15 O -0.762927 1.732250 16 O -0.735925 1.473455 17 O -0.729633 1.511088 18 O -0.641852 1.872537 19 O -0.610371 1.772341 20 O -0.606645 1.435349 21 O -0.585228 1.406397 22 O -0.530030 1.338338 23 O -0.499587 1.205570 24 O -0.494423 1.012879 25 O -0.471061 1.368163 26 O -0.454907 1.163115 27 O -0.450562 1.546497 28 O -0.437799 1.455719 29 O -0.408518 1.373303 30 O -0.397058 1.218872 31 O -0.389355 1.410935 32 O -0.381812 1.625079 33 O -0.360965 1.373732 34 O -0.350064 2.410573 35 O -0.346993 1.393044 36 O -0.335211 1.971864 37 O -0.322720 1.410886 38 O -0.317324 1.376993 39 O -0.276730 1.455360 40 O -0.196246 1.364574 41 O -0.186897 1.756590 42 V -0.004501 1.490269 43 V 0.016654 1.615389 44 V 0.080525 0.913594 45 V 0.108836 1.697704 46 V 0.112293 1.176207 47 V 0.117071 0.931496 48 V 0.131108 1.028028 49 V 0.134722 1.256001 50 V 0.141192 1.719699 51 V 0.154772 1.448733 52 V 0.169155 1.312329 53 V 0.172174 1.199814 54 V 0.175775 1.460807 55 V 0.180886 1.736041 56 V 0.197891 1.262411 57 V 0.202330 1.204051 58 V 0.209071 2.224491 59 V 0.242900 1.363282 60 V 0.243543 1.433652 61 V 0.248321 1.293204 62 V 0.306000 1.658626 63 V 0.316772 1.461404 64 V 0.331473 1.733243 65 V 0.375070 2.438449 66 V 0.435032 1.969968 67 V 0.470057 1.827742 68 V 0.482265 1.873030 69 V 0.487252 1.767843 70 V 0.504383 1.876661 71 V 0.527315 2.398833 72 V 0.532436 1.823416 73 V 0.545029 2.667946 74 V 0.570665 2.024213 75 V 0.574167 2.097844 76 V 0.582274 1.864612 77 V 0.583326 2.369722 78 V 0.606313 2.027449 79 V 0.624378 1.937474 80 V 0.647016 2.548752 81 V 0.651710 2.592664 82 V 0.680363 2.403642 83 V 0.695154 2.240637 84 V 0.725299 2.414849 85 V 0.738065 2.504522 86 V 0.756604 2.336847 87 V 0.765999 2.379507 88 V 0.805142 2.688847 89 V 0.818653 2.589306 90 V 0.822732 2.459218 91 V 0.836254 2.552782 92 V 0.839490 2.483701 93 V 0.849037 2.720771 94 V 0.853203 2.529125 95 V 0.866222 2.759010 96 V 0.876305 2.478252 97 V 0.887870 2.765144 98 V 0.891012 2.714826 99 V 0.895250 2.414821 100 V 0.903311 2.660401 101 V 0.921922 2.636880 102 V 0.947618 2.584284 103 V 0.962970 2.719327 104 V 0.971162 2.553155 105 V 0.989897 2.549370 106 V 1.017914 2.710150 107 V 1.051853 2.464737 108 V 1.063569 2.931919 109 V 1.123151 2.499236 110 V 1.132279 2.615169 111 V 1.140758 2.495685 112 V 1.141453 2.941399 113 V 1.200296 2.758402 114 V 1.201709 2.417601 115 V 1.248594 2.438746 116 V 1.284148 2.456622 117 V 1.321755 2.499386 118 V 1.330191 3.162280 119 V 1.404984 2.551801 120 V 1.417163 2.604739 121 V 1.444270 2.597112 122 V 1.465454 2.615672 123 V 1.480059 2.629709 124 V 1.534762 2.754722 125 V 1.544303 2.831966 126 V 1.589418 2.785178 127 V 1.632457 2.804495 128 V 1.641403 2.826226 129 V 1.698992 2.922799 130 V 1.725953 2.856350 131 V 1.748781 2.875965 132 V 1.762693 3.099763 133 V 1.784054 3.019553 134 V 1.857721 3.083484 135 V 1.876410 3.158761 136 V 1.886671 3.386662 137 V 1.898418 3.282673 138 V 1.943885 3.277533 139 V 1.961002 3.454576 140 V 1.966889 3.397887 141 V 1.986429 3.781502 142 V 1.999875 3.660389 143 V 2.014181 3.617807 144 V 2.031487 3.529903 145 V 2.044187 3.580588 146 V 2.075401 3.484245 147 V 2.100981 3.490620 148 V 2.116112 3.524832 149 V 2.201344 3.710814 150 V 2.206244 3.645161 151 V 2.227525 3.565234 152 V 2.243651 3.515856 153 V 2.272414 3.524201 154 V 2.275518 3.599508 155 V 2.311543 3.702381 156 V 2.318105 3.595407 157 V 2.367875 3.750684 158 V 2.412746 3.844676 159 V 2.446922 3.796416 160 V 2.458826 3.804973 161 V 2.467077 3.885855 162 V 2.486813 3.861351 163 V 2.506628 4.030155 164 V 2.562163 3.940485 165 V 2.590360 4.400682 166 V 2.634546 4.407730 167 V 2.644256 4.259344 168 V 2.674023 4.231636 169 V 2.691758 4.391155 170 V 2.696756 4.327873 171 V 2.746869 4.276998 172 V 2.780350 4.317600 173 V 2.800574 4.618468 174 V 2.883207 4.506225 175 V 2.887196 4.645291 176 V 2.942849 4.756134 177 V 3.129222 4.956285 178 V 3.136827 4.879145 179 V 4.024061 10.931809 180 V 4.117286 10.776686 181 V 4.128341 10.140313 182 V 4.229733 10.348382 183 V 4.281849 10.221956 184 V 4.360897 10.429764 185 V 4.377318 10.294143 186 V 4.448819 10.390260 187 V 4.509825 10.506502 188 V 4.603339 10.569382 189 V 4.868074 11.518479 Total kinetic energy from orbitals= 4.958629067907D+02 THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Wed Jan 24 11:33:34 2018. Job cpu time: 0 days 1 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1