Entering Gaussian System, Link 0=/apps/gaussian/g09/g09/g03 Initial command: /apps/gaussian/g09/g03/l1.exe /var/condor/execute/dir_3469/Gau-3507.inp -scrdir=/var/condor/execute/dir_3469/ Entering Link 1 = /apps/gaussian/g09/g03/l1.exe PID= 3508. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 26-Jan-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=3015MB %NoSave %Chk=chk.chk --------------------------- # b3lyp/6-31G(d,p) opt freq --------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------------- Geometry optimization and vibrational frequencies for MOMOexo ------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 1.1839 -1.03 1.6086 C 0 1.8013 -0.2982 0.4539 C 0 0.3663 -0.7652 0.363 C 0 0.0294 -2.0553 -0.2982 C 0 1.808 1.1982 0.5207 C 0 0.3638 1.6612 0.4135 C 0 0.7313 -3.146 0.5003 C 0 1.4302 -2.5055 1.6928 C 0 -0.5438 0.4279 0.3282 O 0 -1.2617 0.4004 -0.8995 C 0 -2.4959 1.0611 -0.8846 O 0 -2.2356 2.4334 -1.0096 C 0 -1.7632 2.8193 -2.2823 H 0 1.0093 -0.5078 2.5541 H 0 2.6073 -0.7658 -0.1197 H 0 -1.0729 -2.2049 -0.2987 H 0 0.3681 -2.0547 -1.3575 H 0 2.4121 1.6146 -0.3153 H 0 2.2631 1.5471 1.474 H 0 0.0822 2.2734 1.2965 H 0 0.2142 2.2873 -0.4944 H 0 1.4718 -3.6729 -0.1398 H 0 -0.0058 -3.9018 0.8477 H 0 2.5205 -2.7237 1.6728 H 0 1.0217 -2.9068 2.6462 H 0 -1.2614 0.4042 1.1846 H 0 -3.0512 0.9522 0.0765 H 0 -3.056 0.6508 -1.7592 H 0 -2.5633 2.6841 -3.042 H 0 -1.5078 3.8952 -2.1695 H 0 -0.8658 2.2279 -2.5633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,3) 1.5133 estimate D2E/DX2 ! ! R3 R(1,8) 1.4983 estimate D2E/DX2 ! ! R4 R(1,14) 1.0941 estimate D2E/DX2 ! ! R5 R(2,3) 1.5118 estimate D2E/DX2 ! ! R6 R(2,5) 1.4979 estimate D2E/DX2 ! ! R7 R(2,15) 1.0942 estimate D2E/DX2 ! ! R8 R(3,4) 1.4883 estimate D2E/DX2 ! ! R9 R(3,9) 1.501 estimate D2E/DX2 ! ! R10 R(4,7) 1.5231 estimate D2E/DX2 ! ! R11 R(4,16) 1.1124 estimate D2E/DX2 ! ! R12 R(4,17) 1.1121 estimate D2E/DX2 ! ! R13 R(5,6) 1.5204 estimate D2E/DX2 ! ! R14 R(5,18) 1.1123 estimate D2E/DX2 ! ! R15 R(5,19) 1.1125 estimate D2E/DX2 ! ! R16 R(6,9) 1.5336 estimate D2E/DX2 ! ! R17 R(6,20) 1.1108 estimate D2E/DX2 ! ! R18 R(6,21) 1.113 estimate D2E/DX2 ! ! R19 R(7,8) 1.5234 estimate D2E/DX2 ! ! R20 R(7,22) 1.1116 estimate D2E/DX2 ! ! R21 R(7,23) 1.1114 estimate D2E/DX2 ! ! R22 R(8,24) 1.1121 estimate D2E/DX2 ! ! R23 R(8,25) 1.1122 estimate D2E/DX2 ! ! R24 R(9,10) 1.4225 estimate D2E/DX2 ! ! R25 R(9,26) 1.1176 estimate D2E/DX2 ! ! R26 R(10,11) 1.4 estimate D2E/DX2 ! ! R27 R(11,12) 1.4024 estimate D2E/DX2 ! ! R28 R(11,27) 1.1153 estimate D2E/DX2 ! ! R29 R(11,28) 1.1167 estimate D2E/DX2 ! ! R30 R(12,13) 1.4113 estimate D2E/DX2 ! ! R31 R(13,29) 1.1116 estimate D2E/DX2 ! ! R32 R(13,30) 1.1115 estimate D2E/DX2 ! ! R33 R(13,31) 1.1109 estimate D2E/DX2 ! ! A1 A(2,1,8) 117.132 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.8713 estimate D2E/DX2 ! ! A3 A(3,1,8) 107.902 estimate D2E/DX2 ! ! A4 A(3,1,14) 122.7891 estimate D2E/DX2 ! ! A5 A(8,1,14) 116.595 estimate D2E/DX2 ! ! A6 A(1,2,5) 117.0574 estimate D2E/DX2 ! ! A7 A(1,2,15) 119.8833 estimate D2E/DX2 ! ! A8 A(3,2,5) 108.3921 estimate D2E/DX2 ! ! A9 A(3,2,15) 122.3882 estimate D2E/DX2 ! ! A10 A(5,2,15) 116.5509 estimate D2E/DX2 ! ! A11 A(1,3,4) 109.6512 estimate D2E/DX2 ! ! A12 A(1,3,9) 119.062 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.6198 estimate D2E/DX2 ! ! A14 A(2,3,9) 109.3527 estimate D2E/DX2 ! ! A15 A(4,3,9) 122.7834 estimate D2E/DX2 ! ! A16 A(3,4,7) 106.4697 estimate D2E/DX2 ! ! A17 A(3,4,16) 109.9428 estimate D2E/DX2 ! ! A18 A(3,4,17) 110.717 estimate D2E/DX2 ! ! A19 A(7,4,16) 111.1356 estimate D2E/DX2 ! ! A20 A(7,4,17) 111.0627 estimate D2E/DX2 ! ! A21 A(16,4,17) 107.5434 estimate D2E/DX2 ! ! A22 A(2,5,6) 107.2672 estimate D2E/DX2 ! ! A23 A(2,5,18) 110.0532 estimate D2E/DX2 ! ! A24 A(2,5,19) 110.6924 estimate D2E/DX2 ! ! A25 A(6,5,18) 110.4198 estimate D2E/DX2 ! ! A26 A(6,5,19) 110.7014 estimate D2E/DX2 ! ! A27 A(18,5,19) 107.7259 estimate D2E/DX2 ! ! A28 A(5,6,9) 108.7338 estimate D2E/DX2 ! ! A29 A(5,6,20) 110.647 estimate D2E/DX2 ! ! A30 A(5,6,21) 110.8863 estimate D2E/DX2 ! ! A31 A(9,6,20) 109.7188 estimate D2E/DX2 ! ! A32 A(9,6,21) 109.1153 estimate D2E/DX2 ! ! A33 A(20,6,21) 107.7194 estimate D2E/DX2 ! ! A34 A(4,7,8) 108.7065 estimate D2E/DX2 ! ! A35 A(4,7,22) 110.1529 estimate D2E/DX2 ! ! A36 A(4,7,23) 110.1947 estimate D2E/DX2 ! ! A37 A(8,7,22) 110.1467 estimate D2E/DX2 ! ! A38 A(8,7,23) 110.2123 estimate D2E/DX2 ! ! A39 A(22,7,23) 107.4247 estimate D2E/DX2 ! ! A40 A(1,8,7) 107.1359 estimate D2E/DX2 ! ! A41 A(1,8,24) 110.694 estimate D2E/DX2 ! ! A42 A(1,8,25) 110.0683 estimate D2E/DX2 ! ! A43 A(7,8,24) 110.6839 estimate D2E/DX2 ! ! A44 A(7,8,25) 110.5381 estimate D2E/DX2 ! ! A45 A(24,8,25) 107.7416 estimate D2E/DX2 ! ! A46 A(3,9,6) 106.2063 estimate D2E/DX2 ! ! A47 A(3,9,10) 108.0986 estimate D2E/DX2 ! ! A48 A(3,9,26) 110.7758 estimate D2E/DX2 ! ! A49 A(6,9,10) 111.2369 estimate D2E/DX2 ! ! A50 A(6,9,26) 110.7587 estimate D2E/DX2 ! ! A51 A(10,9,26) 109.689 estimate D2E/DX2 ! ! A52 A(9,10,11) 115.2527 estimate D2E/DX2 ! ! A53 A(10,11,12) 107.2915 estimate D2E/DX2 ! ! A54 A(10,11,27) 113.7041 estimate D2E/DX2 ! ! A55 A(10,11,28) 105.0961 estimate D2E/DX2 ! ! A56 A(12,11,27) 105.3536 estimate D2E/DX2 ! ! A57 A(12,11,28) 112.5098 estimate D2E/DX2 ! ! A58 A(27,11,28) 112.9118 estimate D2E/DX2 ! ! A59 A(11,12,13) 114.21 estimate D2E/DX2 ! ! A60 A(12,13,29) 110.0067 estimate D2E/DX2 ! ! A61 A(12,13,30) 104.4811 estimate D2E/DX2 ! ! A62 A(12,13,31) 110.6671 estimate D2E/DX2 ! ! A63 A(29,13,30) 110.6388 estimate D2E/DX2 ! ! A64 A(29,13,31) 110.1109 estimate D2E/DX2 ! ! A65 A(30,13,31) 110.8154 estimate D2E/DX2 ! ! D1 D(8,1,2,5) -167.2847 estimate D2E/DX2 ! ! D2 D(8,1,2,15) -16.5443 estimate D2E/DX2 ! ! D3 D(14,1,2,5) -16.3078 estimate D2E/DX2 ! ! D4 D(14,1,2,15) 134.4326 estimate D2E/DX2 ! ! D5 D(8,1,3,4) 3.111 estimate D2E/DX2 ! ! D6 D(8,1,3,9) 152.0049 estimate D2E/DX2 ! ! D7 D(14,1,3,4) -137.0381 estimate D2E/DX2 ! ! D8 D(14,1,3,9) 11.8558 estimate D2E/DX2 ! ! D9 D(2,1,8,7) -66.2141 estimate D2E/DX2 ! ! D10 D(2,1,8,24) 54.5552 estimate D2E/DX2 ! ! D11 D(2,1,8,25) 173.5543 estimate D2E/DX2 ! ! D12 D(3,1,8,7) -1.1037 estimate D2E/DX2 ! ! D13 D(3,1,8,24) 119.6656 estimate D2E/DX2 ! ! D14 D(3,1,8,25) -121.3352 estimate D2E/DX2 ! ! D15 D(14,1,8,7) 141.8518 estimate D2E/DX2 ! ! D16 D(14,1,8,24) -97.3789 estimate D2E/DX2 ! ! D17 D(14,1,8,25) 21.6203 estimate D2E/DX2 ! ! D18 D(5,2,3,4) 152.7647 estimate D2E/DX2 ! ! D19 D(5,2,3,9) 1.7485 estimate D2E/DX2 ! ! D20 D(15,2,3,4) 12.5233 estimate D2E/DX2 ! ! D21 D(15,2,3,9) -138.4929 estimate D2E/DX2 ! ! D22 D(1,2,5,6) -67.667 estimate D2E/DX2 ! ! D23 D(1,2,5,18) 172.1738 estimate D2E/DX2 ! ! D24 D(1,2,5,19) 53.2047 estimate D2E/DX2 ! ! D25 D(3,2,5,6) -2.2515 estimate D2E/DX2 ! ! D26 D(3,2,5,18) -122.4107 estimate D2E/DX2 ! ! D27 D(3,2,5,19) 118.6201 estimate D2E/DX2 ! ! D28 D(15,2,5,6) 140.6106 estimate D2E/DX2 ! ! D29 D(15,2,5,18) 20.4514 estimate D2E/DX2 ! ! D30 D(15,2,5,19) -98.5177 estimate D2E/DX2 ! ! D31 D(1,3,4,7) -3.8015 estimate D2E/DX2 ! ! D32 D(1,3,4,16) 116.68 estimate D2E/DX2 ! ! D33 D(1,3,4,17) -124.6311 estimate D2E/DX2 ! ! D34 D(2,3,4,7) 61.6296 estimate D2E/DX2 ! ! D35 D(2,3,4,16) -177.8889 estimate D2E/DX2 ! ! D36 D(2,3,4,17) -59.2 estimate D2E/DX2 ! ! D37 D(9,3,4,7) -151.3129 estimate D2E/DX2 ! ! D38 D(9,3,4,16) -30.8314 estimate D2E/DX2 ! ! D39 D(9,3,4,17) 87.8575 estimate D2E/DX2 ! ! D40 D(1,3,9,6) 64.5744 estimate D2E/DX2 ! ! D41 D(1,3,9,10) -175.9641 estimate D2E/DX2 ! ! D42 D(1,3,9,26) -55.7593 estimate D2E/DX2 ! ! D43 D(2,3,9,6) -0.5211 estimate D2E/DX2 ! ! D44 D(2,3,9,10) 118.9404 estimate D2E/DX2 ! ! D45 D(2,3,9,26) -120.8547 estimate D2E/DX2 ! ! D46 D(4,3,9,6) -150.7855 estimate D2E/DX2 ! ! D47 D(4,3,9,10) -31.324 estimate D2E/DX2 ! ! D48 D(4,3,9,26) 88.8809 estimate D2E/DX2 ! ! D49 D(3,4,7,8) 3.09 estimate D2E/DX2 ! ! D50 D(3,4,7,22) -117.6816 estimate D2E/DX2 ! ! D51 D(3,4,7,23) 123.9678 estimate D2E/DX2 ! ! D52 D(16,4,7,8) -116.6204 estimate D2E/DX2 ! ! D53 D(16,4,7,22) 122.608 estimate D2E/DX2 ! ! D54 D(16,4,7,23) 4.2574 estimate D2E/DX2 ! ! D55 D(17,4,7,8) 123.6976 estimate D2E/DX2 ! ! D56 D(17,4,7,22) 2.926 estimate D2E/DX2 ! ! D57 D(17,4,7,23) -115.4246 estimate D2E/DX2 ! ! D58 D(2,5,6,9) 1.944 estimate D2E/DX2 ! ! D59 D(2,5,6,20) 122.5097 estimate D2E/DX2 ! ! D60 D(2,5,6,21) -118.0243 estimate D2E/DX2 ! ! D61 D(18,5,6,9) 121.8696 estimate D2E/DX2 ! ! D62 D(18,5,6,20) -117.5647 estimate D2E/DX2 ! ! D63 D(18,5,6,21) 1.9013 estimate D2E/DX2 ! ! D64 D(19,5,6,9) -118.9219 estimate D2E/DX2 ! ! D65 D(19,5,6,20) 1.6437 estimate D2E/DX2 ! ! D66 D(19,5,6,21) 121.1098 estimate D2E/DX2 ! ! D67 D(5,6,9,3) -0.8779 estimate D2E/DX2 ! ! D68 D(5,6,9,10) -118.2668 estimate D2E/DX2 ! ! D69 D(5,6,9,26) 119.4668 estimate D2E/DX2 ! ! D70 D(20,6,9,3) -122.0147 estimate D2E/DX2 ! ! D71 D(20,6,9,10) 120.5964 estimate D2E/DX2 ! ! D72 D(20,6,9,26) -1.67 estimate D2E/DX2 ! ! D73 D(21,6,9,3) 120.1841 estimate D2E/DX2 ! ! D74 D(21,6,9,10) 2.7953 estimate D2E/DX2 ! ! D75 D(21,6,9,26) -119.4711 estimate D2E/DX2 ! ! D76 D(4,7,8,1) -1.2255 estimate D2E/DX2 ! ! D77 D(4,7,8,24) -122.0012 estimate D2E/DX2 ! ! D78 D(4,7,8,25) 118.706 estimate D2E/DX2 ! ! D79 D(22,7,8,1) 119.5499 estimate D2E/DX2 ! ! D80 D(22,7,8,24) -1.2258 estimate D2E/DX2 ! ! D81 D(22,7,8,25) -120.5186 estimate D2E/DX2 ! ! D82 D(23,7,8,1) -122.0926 estimate D2E/DX2 ! ! D83 D(23,7,8,24) 117.1317 estimate D2E/DX2 ! ! D84 D(23,7,8,25) -2.1611 estimate D2E/DX2 ! ! D85 D(3,9,10,11) 154.645 estimate D2E/DX2 ! ! D86 D(6,9,10,11) -89.1219 estimate D2E/DX2 ! ! D87 D(26,9,10,11) 33.7613 estimate D2E/DX2 ! ! D88 D(9,10,11,12) 79.1558 estimate D2E/DX2 ! ! D89 D(9,10,11,27) -36.9186 estimate D2E/DX2 ! ! D90 D(9,10,11,28) -160.8926 estimate D2E/DX2 ! ! D91 D(10,11,12,13) 70.022 estimate D2E/DX2 ! ! D92 D(27,11,12,13) -168.5047 estimate D2E/DX2 ! ! D93 D(28,11,12,13) -45.0825 estimate D2E/DX2 ! ! D94 D(11,12,13,29) 67.2068 estimate D2E/DX2 ! ! D95 D(11,12,13,30) -174.0126 estimate D2E/DX2 ! ! D96 D(11,12,13,31) -54.6929 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 186 maximum allowed number of steps= 186. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183900 -1.030000 1.608600 2 6 0 1.801300 -0.298200 0.453900 3 6 0 0.366300 -0.765200 0.363000 4 6 0 0.029400 -2.055300 -0.298200 5 6 0 1.808000 1.198200 0.520700 6 6 0 0.363800 1.661200 0.413500 7 6 0 0.731300 -3.146000 0.500300 8 6 0 1.430200 -2.505500 1.692800 9 6 0 -0.543800 0.427900 0.328200 10 8 0 -1.261700 0.400400 -0.899500 11 6 0 -2.495900 1.061100 -0.884600 12 8 0 -2.235600 2.433400 -1.009600 13 6 0 -1.763200 2.819300 -2.282300 14 1 0 1.009300 -0.507800 2.554100 15 1 0 2.607300 -0.765800 -0.119700 16 1 0 -1.072900 -2.204900 -0.298700 17 1 0 0.368100 -2.054700 -1.357500 18 1 0 2.412100 1.614600 -0.315300 19 1 0 2.263100 1.547100 1.474000 20 1 0 0.082200 2.273400 1.296500 21 1 0 0.214200 2.287300 -0.494400 22 1 0 1.471800 -3.672900 -0.139800 23 1 0 -0.005800 -3.901800 0.847700 24 1 0 2.520500 -2.723700 1.672800 25 1 0 1.021700 -2.906800 2.646200 26 1 0 -1.261400 0.404200 1.184600 27 1 0 -3.051200 0.952200 0.076500 28 1 0 -3.056000 0.650800 -1.759200 29 1 0 -2.563300 2.684100 -3.042000 30 1 0 -1.507800 3.895200 -2.169500 31 1 0 -0.865800 2.227900 -2.563300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500015 0.000000 3 C 1.513310 1.511812 0.000000 4 C 2.453568 2.606278 1.488303 0.000000 5 C 2.556932 1.497905 2.440965 3.797272 0.000000 6 C 3.056695 2.430491 2.426927 3.798778 1.520386 7 C 2.431179 3.042535 2.412527 1.523119 4.475687 8 C 1.498284 2.558273 2.434932 2.475682 3.903069 9 C 2.598046 2.458153 1.500993 2.624351 2.482213 10 O 3.783856 3.420775 2.367047 2.838831 3.475127 11 C 4.912196 4.701617 3.617190 4.053758 4.529594 12 O 5.526580 5.089207 4.345682 5.077868 4.496470 13 C 6.216238 5.469118 4.937714 5.559837 4.820606 14 H 1.094143 2.254337 2.297961 3.389775 2.771836 15 H 2.254527 1.094213 2.292396 2.887948 2.215014 16 H 3.179832 3.530289 2.140533 1.112405 4.533441 17 H 3.242420 2.901814 2.150101 1.112131 4.022724 18 H 3.493390 2.150244 3.210738 4.375582 1.112305 19 H 2.797183 2.158471 3.190439 4.594278 1.112487 20 H 3.496227 3.205995 3.191430 4.613404 2.176306 21 H 4.045665 3.178517 3.174276 4.350956 2.181001 22 H 3.181935 3.442332 3.151136 2.173071 4.927160 23 H 3.200248 4.050509 3.195568 2.173451 5.422804 24 H 2.158527 2.808205 3.192472 3.246102 4.149252 25 H 2.150651 3.495533 3.198281 3.221677 4.689034 26 H 2.866391 3.226053 2.166086 3.148651 3.239200 27 H 4.920622 5.025205 3.835473 4.321522 4.885658 28 H 5.669561 5.421418 4.268598 4.356282 5.399638 29 H 7.033074 6.337599 5.663413 6.059079 5.831723 30 H 6.765862 5.951216 5.625401 6.424422 5.050298 31 H 5.676260 4.753746 4.363479 4.927257 4.209578 6 7 8 9 10 6 C 0.000000 7 C 4.822008 0.000000 8 C 4.487227 1.523403 0.000000 9 C 1.533637 3.798455 3.789940 0.000000 10 O 2.440458 4.302144 4.733983 1.422457 0.000000 11 C 3.197353 5.480188 5.897278 2.383804 1.399999 12 O 3.062415 6.497076 6.718169 2.945153 2.256921 13 C 3.623902 7.039190 7.372430 3.744388 2.831027 14 H 3.115028 3.354918 2.215807 2.870938 4.231976 15 H 3.347824 3.093401 2.774397 3.399260 4.115492 16 H 4.185459 2.186140 3.212778 2.757641 2.680335 17 H 4.116354 2.185010 3.261228 3.136311 2.982202 18 H 2.174593 5.114059 4.687411 3.249568 3.913103 19 H 2.178307 5.031868 4.143086 3.231742 4.401436 20 H 1.110755 5.515901 4.981169 2.176086 3.183805 21 H 1.112953 5.547754 5.406795 2.169932 2.429563 22 H 5.475986 1.111617 2.173241 4.593281 4.963964 23 H 5.592147 1.111412 2.173924 4.393817 4.810293 24 H 5.046240 2.180443 1.112100 4.596789 5.539112 25 H 5.126832 2.178632 1.112154 4.352486 5.359429 26 H 2.194520 4.128322 3.996165 1.117556 2.084103 27 H 3.504065 5.593045 5.886515 2.573965 2.111722 28 H 4.175711 5.819336 6.481090 3.273847 2.005317 29 H 4.642706 7.575774 8.080738 4.530681 3.391129 30 H 3.894295 7.856201 8.032320 4.380636 3.726539 31 H 3.270230 6.388675 6.766911 3.421178 2.502943 11 12 13 14 15 11 C 0.000000 12 O 1.402351 0.000000 13 C 2.362558 1.411328 0.000000 14 H 5.154855 5.646237 6.492081 0.000000 15 H 5.474056 5.872008 6.052359 3.125600 0.000000 16 H 3.610397 4.834364 5.445527 3.918440 3.955619 17 H 4.258443 5.200320 5.399405 4.254956 2.864861 18 H 4.971813 4.770074 4.770065 3.834825 2.396386 19 H 5.333598 5.214604 5.651493 2.638417 2.829816 20 H 3.587962 3.273514 4.063412 3.190007 4.197438 21 H 3.000077 2.507648 2.718404 4.211665 3.897274 22 H 6.221586 7.196406 7.563345 4.181969 3.121057 23 H 5.816514 6.968237 7.619615 3.932107 4.195075 24 H 6.784488 7.510755 8.044734 2.823230 2.655930 25 H 6.370580 7.245179 8.051956 2.400799 3.840340 26 H 2.497418 3.143443 4.254869 2.804167 4.246992 27 H 1.115316 2.009669 3.272452 4.975717 5.916810 28 H 1.116684 2.100623 2.578247 6.039336 6.063636 29 H 2.700564 2.073858 1.111568 7.366684 6.868533 30 H 3.264879 2.002978 1.111537 6.930700 6.546804 31 H 2.614705 2.081482 1.110874 6.098183 5.195753 16 17 18 19 20 16 H 0.000000 17 H 1.794463 0.000000 18 H 5.170501 4.327572 0.000000 19 H 5.324365 4.957961 1.796761 0.000000 20 H 4.892248 5.085067 2.908668 2.305503 0.000000 21 H 4.677049 4.429626 2.305508 2.936066 1.795812 22 H 2.942069 2.306408 5.373325 5.520770 6.273151 23 H 2.309200 2.900773 6.134287 5.935543 6.192113 24 H 4.131403 3.776653 4.773378 4.283166 5.572963 25 H 3.681365 4.145224 5.580928 4.769943 5.434963 26 H 3.007177 3.894064 4.148418 3.716460 2.304711 27 H 3.744560 4.773826 5.517239 5.527088 3.612778 28 H 3.771043 4.382414 5.737062 6.288860 4.671020 29 H 5.800802 5.821243 5.773502 6.706800 5.098032 30 H 6.395330 6.291236 4.899470 5.745290 4.143850 31 H 4.982070 4.617047 4.021725 5.152989 3.974774 21 22 23 24 25 21 H 0.000000 22 H 6.101744 0.000000 23 H 6.336765 1.791885 0.000000 24 H 5.926710 2.299189 2.907043 0.000000 25 H 6.123243 2.924260 2.297909 1.796506 0.000000 26 H 2.922756 5.084010 4.497963 4.932024 4.279199 27 H 3.573689 6.472701 5.781914 6.863254 6.171204 28 H 3.869375 6.466669 6.068428 7.366358 6.977944 29 H 3.789752 8.069464 8.065026 8.793103 8.744484 30 H 2.890776 8.382949 8.494275 8.648717 8.709566 31 H 2.334583 6.793907 7.067372 7.343699 7.554250 26 27 28 29 30 26 H 0.000000 27 H 2.175218 0.000000 28 H 3.456495 1.860285 0.000000 29 H 4.975644 3.600356 2.454106 0.000000 30 H 4.847451 4.010966 3.618204 1.828141 0.000000 31 H 4.186781 3.656765 2.816167 1.821751 1.829517 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.165589 0.635686 -0.620083 2 6 0 -1.478520 1.195294 0.590214 3 6 0 -1.017366 -0.122385 0.010012 4 6 0 -1.513452 -1.410639 0.566200 5 6 0 -0.407694 2.215919 0.354889 6 6 0 0.750063 1.505964 -0.328583 7 6 0 -3.022867 -1.416241 0.362414 8 6 0 -3.418873 -0.152737 -0.390908 9 6 0 0.362474 0.039958 -0.558027 10 8 0 1.234688 -0.839187 0.141780 11 6 0 2.375165 -1.237357 -0.565871 12 8 0 3.298413 -0.184171 -0.495154 13 6 0 3.857156 0.010625 0.786138 14 1 0 -2.079261 1.149660 -1.582126 15 1 0 -2.016356 1.260946 1.540858 16 1 0 -1.033912 -2.262700 0.035655 17 1 0 -1.255369 -1.499056 1.644351 18 1 0 -0.077811 2.652818 1.323144 19 1 0 -0.788995 3.046703 -0.279174 20 1 0 0.985788 1.987924 -1.301170 21 1 0 1.667251 1.546281 0.300548 22 1 0 -3.541802 -1.454847 1.344711 23 1 0 -3.329200 -2.317385 -0.211464 24 1 0 -4.154385 0.440166 0.195824 25 1 0 -3.890872 -0.410621 -1.364355 26 1 0 0.374058 -0.206898 -1.647917 27 1 0 2.193834 -1.398514 -1.654484 28 1 0 2.734800 -2.156895 -0.044244 29 1 0 4.500158 -0.854929 1.056227 30 1 0 4.466229 0.935042 0.686154 31 1 0 3.058061 0.144657 1.546088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6915779 0.4933310 0.4218682 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 285 basis functions, 490 primitive gaussians, 285 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 873.0443665772 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 285 RedAO= T NBF= 285 NBsUse= 285 1.00D-06 NBFU= 285 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 of the initial guess is 1-A. 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) = -580.413521138 A.U. after 13 cycles Convg = 0.9162D-08 -V/T = 2.0091 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14429 -19.14412 -10.27801 -10.22844 -10.22716 Alpha occ. eigenvalues -- -10.17849 -10.17791 -10.17632 -10.17549 -10.17427 Alpha occ. eigenvalues -- -10.17339 -10.17142 -10.16886 -1.06671 -1.00072 Alpha occ. eigenvalues -- -0.89190 -0.79546 -0.74195 -0.72052 -0.70360 Alpha occ. eigenvalues -- -0.68320 -0.62322 -0.58960 -0.57782 -0.54398 Alpha occ. eigenvalues -- -0.53251 -0.49921 -0.49782 -0.48358 -0.46857 Alpha occ. eigenvalues -- -0.45645 -0.44144 -0.42746 -0.41615 -0.40958 Alpha occ. eigenvalues -- -0.39910 -0.38587 -0.37362 -0.36048 -0.34721 Alpha occ. eigenvalues -- -0.33439 -0.32979 -0.32300 -0.31891 -0.31308 Alpha occ. eigenvalues -- -0.30070 -0.26957 -0.26224 -0.25018 -0.24377 Alpha virt. eigenvalues -- 0.08122 0.08197 0.09587 0.09888 0.10811 Alpha virt. eigenvalues -- 0.11564 0.13135 0.13921 0.14957 0.15308 Alpha virt. eigenvalues -- 0.15903 0.16091 0.16674 0.17431 0.18134 Alpha virt. eigenvalues -- 0.18415 0.19571 0.19858 0.20175 0.21249 Alpha virt. eigenvalues -- 0.22516 0.22995 0.24579 0.25844 0.26296 Alpha virt. eigenvalues -- 0.27627 0.28145 0.30296 0.31793 0.34485 Alpha virt. eigenvalues -- 0.34894 0.37287 0.39085 0.50758 0.51189 Alpha virt. eigenvalues -- 0.51359 0.53308 0.54109 0.55103 0.55994 Alpha virt. eigenvalues -- 0.56812 0.57920 0.58343 0.58943 0.61026 Alpha virt. eigenvalues -- 0.61867 0.63133 0.65086 0.65450 0.66424 Alpha virt. eigenvalues -- 0.67102 0.68433 0.68878 0.70373 0.73735 Alpha virt. eigenvalues -- 0.75354 0.75520 0.77513 0.77894 0.79296 Alpha virt. eigenvalues -- 0.79937 0.80556 0.80665 0.81611 0.82476 Alpha virt. eigenvalues -- 0.83158 0.83789 0.84025 0.84143 0.85054 Alpha virt. eigenvalues -- 0.85341 0.86367 0.87139 0.87641 0.89086 Alpha virt. eigenvalues -- 0.90327 0.91073 0.92206 0.93587 0.93717 Alpha virt. eigenvalues -- 0.94247 0.95923 0.99083 1.00757 1.03637 Alpha virt. eigenvalues -- 1.08411 1.10800 1.13496 1.15607 1.20739 Alpha virt. eigenvalues -- 1.24317 1.26452 1.28937 1.32294 1.34731 Alpha virt. eigenvalues -- 1.36083 1.37990 1.41497 1.47279 1.50799 Alpha virt. eigenvalues -- 1.53429 1.53548 1.56984 1.59663 1.61304 Alpha virt. eigenvalues -- 1.63063 1.64876 1.65194 1.68614 1.68987 Alpha virt. eigenvalues -- 1.70241 1.70593 1.73134 1.73698 1.75803 Alpha virt. eigenvalues -- 1.77232 1.77946 1.80890 1.82352 1.83335 Alpha virt. eigenvalues -- 1.85237 1.88648 1.91828 1.92416 1.93409 Alpha virt. eigenvalues -- 1.94387 1.95707 1.96810 1.97390 1.97997 Alpha virt. eigenvalues -- 1.98884 1.99539 1.99943 2.01178 2.03064 Alpha virt. eigenvalues -- 2.03362 2.03649 2.04726 2.06571 2.07205 Alpha virt. eigenvalues -- 2.08628 2.09812 2.10353 2.12284 2.15043 Alpha virt. eigenvalues -- 2.17583 2.20188 2.22024 2.22765 2.24543 Alpha virt. eigenvalues -- 2.28770 2.29166 2.30436 2.32612 2.33163 Alpha virt. eigenvalues -- 2.35872 2.37243 2.40411 2.40853 2.41478 Alpha virt. eigenvalues -- 2.45087 2.45722 2.47464 2.48417 2.48857 Alpha virt. eigenvalues -- 2.49992 2.51228 2.51983 2.52425 2.53504 Alpha virt. eigenvalues -- 2.55429 2.56012 2.57878 2.59585 2.60642 Alpha virt. eigenvalues -- 2.62613 2.64514 2.65799 2.66457 2.67313 Alpha virt. eigenvalues -- 2.68904 2.69897 2.72401 2.73277 2.74772 Alpha virt. eigenvalues -- 2.75195 2.75485 2.78273 2.79603 2.81511 Alpha virt. eigenvalues -- 2.82402 2.83340 2.85005 2.87689 2.88430 Alpha virt. eigenvalues -- 2.95026 2.95126 2.97811 3.01190 3.02986 Alpha virt. eigenvalues -- 3.04570 3.06598 3.10482 3.13144 3.16560 Alpha virt. eigenvalues -- 3.19409 3.21659 3.25764 3.27564 3.33276 Alpha virt. eigenvalues -- 3.33999 3.36039 3.36675 3.37208 3.38238 Alpha virt. eigenvalues -- 3.39357 3.40659 3.43870 3.45223 3.50136 Alpha virt. eigenvalues -- 3.56293 3.58306 3.97420 4.12474 4.31086 Alpha virt. eigenvalues -- 4.39239 4.43841 4.44848 4.49975 4.52646 Alpha virt. eigenvalues -- 4.59798 4.71906 4.78034 4.79762 4.89194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098603 0.213573 0.284646 -0.047699 -0.021407 0.004033 2 C 0.213573 5.096179 0.286994 -0.043087 0.377108 -0.071436 3 C 0.284646 0.286994 5.026944 0.398696 -0.037372 -0.068781 4 C -0.047699 -0.043087 0.398696 4.919831 0.004131 0.006420 5 C -0.021407 0.377108 -0.037372 0.004131 4.946109 0.336120 6 C 0.004033 -0.071436 -0.068781 0.006420 0.336120 5.079700 7 C -0.070186 0.002971 -0.055299 0.346539 -0.000332 -0.000211 8 C 0.376436 -0.022088 -0.035807 -0.077776 0.002004 -0.000464 9 C -0.032191 -0.037621 0.406463 -0.037956 -0.068744 0.350861 10 O 0.003276 -0.001112 -0.043617 0.000169 0.002782 -0.044191 11 C -0.000151 0.000019 0.003192 0.000430 -0.000030 -0.002260 12 O 0.000002 -0.000009 -0.000132 0.000019 0.000365 0.005774 13 C 0.000000 0.000003 -0.000036 -0.000001 -0.000069 -0.001545 14 H 0.380712 -0.029525 -0.032818 0.003445 -0.006416 -0.000350 15 H -0.029336 0.379012 -0.030526 -0.003023 -0.036383 0.005726 16 H -0.001040 0.006473 -0.038937 0.371896 -0.000208 0.000144 17 H 0.007752 -0.011197 -0.035904 0.382774 0.000343 0.000018 18 H 0.005034 -0.030737 0.000702 -0.000036 0.374098 -0.031459 19 H -0.014171 -0.036573 0.003942 -0.000173 0.373257 -0.036790 20 H 0.000650 0.003274 0.003574 -0.000154 -0.033889 0.355260 21 H -0.000294 0.004415 0.000598 -0.000235 -0.029886 0.380074 22 H 0.002443 0.001308 0.001513 -0.032258 0.000007 0.000008 23 H 0.004871 -0.000540 0.003131 -0.031388 0.000008 0.000004 24 H -0.035945 -0.013886 0.004213 0.004504 0.000371 0.000013 25 H -0.031208 0.005191 -0.000277 0.004251 -0.000141 0.000019 26 H -0.006467 0.007007 -0.057021 -0.000885 0.005971 -0.061446 27 H 0.000005 -0.000008 0.000099 0.000079 -0.000008 -0.001170 28 H 0.000004 0.000005 -0.000161 -0.000097 0.000025 -0.000121 29 H 0.000000 0.000000 0.000001 0.000000 0.000003 0.000121 30 H 0.000000 0.000001 -0.000001 0.000000 -0.000006 -0.000137 31 H 0.000000 0.000008 0.000026 -0.000016 -0.000060 -0.000994 7 8 9 10 11 12 1 C -0.070186 0.376436 -0.032191 0.003276 -0.000151 0.000002 2 C 0.002971 -0.022088 -0.037621 -0.001112 0.000019 -0.000009 3 C -0.055299 -0.035807 0.406463 -0.043617 0.003192 -0.000132 4 C 0.346539 -0.077776 -0.037956 0.000169 0.000430 0.000019 5 C -0.000332 0.002004 -0.068744 0.002782 -0.000030 0.000365 6 C -0.000211 -0.000464 0.350861 -0.044191 -0.002260 0.005774 7 C 4.993531 0.366406 0.005504 0.000419 0.000004 0.000000 8 C 0.366406 4.919509 0.003728 -0.000101 0.000003 0.000000 9 C 0.005504 0.003728 4.721997 0.195790 -0.019636 -0.000063 10 O 0.000419 -0.000101 0.195790 8.323268 0.251870 -0.080218 11 C 0.000004 0.000003 -0.019636 0.251870 4.549477 0.256265 12 O 0.000000 0.000000 -0.000063 -0.080218 0.256265 8.243783 13 C 0.000000 0.000000 -0.000125 -0.005670 -0.035836 0.243457 14 H 0.005596 -0.037996 -0.004161 0.000032 0.000002 0.000000 15 H -0.001013 -0.006014 0.002817 0.000020 0.000000 0.000000 16 H -0.032666 0.003640 -0.005031 0.004193 0.000255 0.000010 17 H -0.041770 0.004325 -0.001270 0.001697 -0.000066 0.000000 18 H 0.000021 -0.000151 0.003379 0.000036 0.000007 -0.000002 19 H 0.000011 0.000352 0.003660 -0.000084 0.000002 -0.000002 20 H 0.000005 0.000023 -0.024674 0.003358 0.000186 -0.000166 21 H 0.000005 0.000006 -0.026299 -0.007998 -0.000286 0.001158 22 H 0.376101 -0.033438 -0.000121 -0.000003 0.000000 0.000000 23 H 0.380351 -0.033717 -0.000241 0.000003 0.000000 0.000000 24 H -0.038870 0.376444 -0.000120 0.000001 0.000000 0.000000 25 H -0.032518 0.374104 -0.000042 0.000000 0.000000 0.000000 26 H 0.000179 0.000252 0.375375 -0.041508 -0.010852 -0.000923 27 H 0.000003 0.000000 -0.012777 -0.032432 0.374918 -0.045511 28 H -0.000001 0.000000 0.004560 -0.047870 0.371950 -0.039117 29 H 0.000000 0.000000 0.000015 -0.000798 -0.007903 -0.038446 30 H 0.000000 0.000000 0.000000 -0.000012 0.005281 -0.036160 31 H 0.000000 0.000000 -0.000452 0.016290 -0.007805 -0.042150 13 14 15 16 17 18 1 C 0.000000 0.380712 -0.029336 -0.001040 0.007752 0.005034 2 C 0.000003 -0.029525 0.379012 0.006473 -0.011197 -0.030737 3 C -0.000036 -0.032818 -0.030526 -0.038937 -0.035904 0.000702 4 C -0.000001 0.003445 -0.003023 0.371896 0.382774 -0.000036 5 C -0.000069 -0.006416 -0.036383 -0.000208 0.000343 0.374098 6 C -0.001545 -0.000350 0.005726 0.000144 0.000018 -0.031459 7 C 0.000000 0.005596 -0.001013 -0.032666 -0.041770 0.000021 8 C 0.000000 -0.037996 -0.006014 0.003640 0.004325 -0.000151 9 C -0.000125 -0.004161 0.002817 -0.005031 -0.001270 0.003379 10 O -0.005670 0.000032 0.000020 0.004193 0.001697 0.000036 11 C -0.035836 0.000002 0.000000 0.000255 -0.000066 0.000007 12 O 0.243457 0.000000 0.000000 0.000010 0.000000 -0.000002 13 C 4.739502 0.000000 0.000000 0.000000 0.000000 0.000002 14 H 0.000000 0.638056 0.001921 0.000144 -0.000163 0.000132 15 H 0.000000 0.001921 0.633978 0.000050 0.002625 -0.006837 16 H 0.000000 0.000144 0.000050 0.642519 -0.036619 -0.000001 17 H 0.000000 -0.000163 0.002625 -0.036619 0.634622 -0.000031 18 H 0.000002 0.000132 -0.006837 -0.000001 -0.000031 0.641197 19 H 0.000000 0.004435 0.002634 0.000009 -0.000012 -0.038111 20 H 0.000081 0.000297 -0.000184 -0.000005 -0.000003 0.004595 21 H 0.000148 -0.000035 -0.000174 0.000009 0.000016 -0.013492 22 H 0.000000 -0.000162 0.000402 0.004434 -0.010814 -0.000002 23 H 0.000000 -0.000177 -0.000032 -0.012969 0.004696 0.000000 24 H 0.000000 0.002625 0.004230 -0.000193 0.000206 -0.000014 25 H 0.000000 -0.006701 0.000119 -0.000042 -0.000205 0.000002 26 H 0.000009 0.002822 -0.000196 0.001916 -0.000149 -0.000223 27 H 0.006497 -0.000001 0.000000 -0.000017 0.000001 0.000000 28 H -0.008546 0.000000 0.000000 0.000074 0.000005 0.000000 29 H 0.371929 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.391984 0.000000 0.000000 0.000000 0.000000 -0.000002 31 H 0.369973 0.000000 -0.000001 -0.000003 0.000003 0.000031 19 20 21 22 23 24 1 C -0.014171 0.000650 -0.000294 0.002443 0.004871 -0.035945 2 C -0.036573 0.003274 0.004415 0.001308 -0.000540 -0.013886 3 C 0.003942 0.003574 0.000598 0.001513 0.003131 0.004213 4 C -0.000173 -0.000154 -0.000235 -0.032258 -0.031388 0.004504 5 C 0.373257 -0.033889 -0.029886 0.000007 0.000008 0.000371 6 C -0.036790 0.355260 0.380074 0.000008 0.000004 0.000013 7 C 0.000011 0.000005 0.000005 0.376101 0.380351 -0.038870 8 C 0.000352 0.000023 0.000006 -0.033438 -0.033717 0.376444 9 C 0.003660 -0.024674 -0.026299 -0.000121 -0.000241 -0.000120 10 O -0.000084 0.003358 -0.007998 -0.000003 0.000003 0.000001 11 C 0.000002 0.000186 -0.000286 0.000000 0.000000 0.000000 12 O -0.000002 -0.000166 0.001158 0.000000 0.000000 0.000000 13 C 0.000000 0.000081 0.000148 0.000000 0.000000 0.000000 14 H 0.004435 0.000297 -0.000035 -0.000162 -0.000177 0.002625 15 H 0.002634 -0.000184 -0.000174 0.000402 -0.000032 0.004230 16 H 0.000009 -0.000005 0.000009 0.004434 -0.012969 -0.000193 17 H -0.000012 -0.000003 0.000016 -0.010814 0.004696 0.000206 18 H -0.038111 0.004595 -0.013492 -0.000002 0.000000 -0.000014 19 H 0.653959 -0.011823 0.004411 0.000000 0.000000 -0.000002 20 H -0.011823 0.643437 -0.028967 0.000000 0.000000 -0.000001 21 H 0.004411 -0.028967 0.589790 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.639103 -0.034664 -0.011707 23 H 0.000000 0.000000 0.000000 -0.034664 0.633086 0.004971 24 H -0.000002 -0.000001 0.000000 -0.011707 0.004971 0.647679 25 H -0.000015 -0.000002 0.000000 0.004659 -0.013749 -0.037641 26 H 0.000190 -0.005501 0.004608 -0.000001 0.000000 -0.000013 27 H 0.000000 0.000229 0.000261 0.000000 0.000000 0.000000 28 H 0.000000 0.000015 -0.000047 0.000000 0.000000 0.000000 29 H 0.000000 -0.000001 0.000075 0.000000 0.000000 0.000000 30 H 0.000000 -0.000006 0.000543 0.000000 0.000000 0.000000 31 H 0.000000 0.000059 0.001479 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.031208 -0.006467 0.000005 0.000004 0.000000 0.000000 2 C 0.005191 0.007007 -0.000008 0.000005 0.000000 0.000001 3 C -0.000277 -0.057021 0.000099 -0.000161 0.000001 -0.000001 4 C 0.004251 -0.000885 0.000079 -0.000097 0.000000 0.000000 5 C -0.000141 0.005971 -0.000008 0.000025 0.000003 -0.000006 6 C 0.000019 -0.061446 -0.001170 -0.000121 0.000121 -0.000137 7 C -0.032518 0.000179 0.000003 -0.000001 0.000000 0.000000 8 C 0.374104 0.000252 0.000000 0.000000 0.000000 0.000000 9 C -0.000042 0.375375 -0.012777 0.004560 0.000015 0.000000 10 O 0.000000 -0.041508 -0.032432 -0.047870 -0.000798 -0.000012 11 C 0.000000 -0.010852 0.374918 0.371950 -0.007903 0.005281 12 O 0.000000 -0.000923 -0.045511 -0.039117 -0.038446 -0.036160 13 C 0.000000 0.000009 0.006497 -0.008546 0.371929 0.391984 14 H -0.006701 0.002822 -0.000001 0.000000 0.000000 0.000000 15 H 0.000119 -0.000196 0.000000 0.000000 0.000000 0.000000 16 H -0.000042 0.001916 -0.000017 0.000074 0.000000 0.000000 17 H -0.000205 -0.000149 0.000001 0.000005 0.000000 0.000000 18 H 0.000002 -0.000223 0.000000 0.000000 0.000000 -0.000002 19 H -0.000015 0.000190 0.000000 0.000000 0.000000 0.000000 20 H -0.000002 -0.005501 0.000229 0.000015 -0.000001 -0.000006 21 H 0.000000 0.004608 0.000261 -0.000047 0.000075 0.000543 22 H 0.004659 -0.000001 0.000000 0.000000 0.000000 0.000000 23 H -0.013749 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.037641 -0.000013 0.000000 0.000000 0.000000 0.000000 25 H 0.643451 -0.000034 0.000000 0.000000 0.000000 0.000000 26 H -0.000034 0.699604 0.015524 0.000287 0.000005 0.000008 27 H 0.000000 0.015524 0.643386 -0.042232 -0.000050 -0.000270 28 H 0.000000 0.000287 -0.042232 0.667854 0.011403 -0.000150 29 H 0.000000 0.000005 -0.000050 0.011403 0.650844 -0.032380 30 H 0.000000 0.000008 -0.000270 -0.000150 -0.032380 0.591157 31 H 0.000000 0.000091 0.000196 -0.001411 -0.045504 -0.033029 31 1 C 0.000000 2 C 0.000008 3 C 0.000026 4 C -0.000016 5 C -0.000060 6 C -0.000994 7 C 0.000000 8 C 0.000000 9 C -0.000452 10 O 0.016290 11 C -0.007805 12 O -0.042150 13 C 0.369973 14 H 0.000000 15 H -0.000001 16 H -0.000003 17 H 0.000003 18 H 0.000031 19 H 0.000000 20 H 0.000059 21 H 0.001479 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000091 27 H 0.000196 28 H -0.001411 29 H -0.045504 30 H -0.033029 31 H 0.633355 Mulliken atomic charges: 1 1 C -0.091945 2 C -0.085722 3 C 0.011953 4 C -0.168403 5 C -0.187750 6 C -0.202940 7 C -0.204780 8 C -0.179683 9 C 0.197374 10 O -0.497594 11 C 0.270965 12 O -0.467935 13 C -0.071758 14 H 0.078286 15 H 0.080185 16 H 0.091963 17 H 0.099120 18 H 0.091864 19 H 0.090893 20 H 0.090333 21 H 0.120117 22 H 0.093194 23 H 0.096356 24 H 0.093134 25 H 0.090776 26 H 0.071370 27 H 0.093276 28 H 0.083572 29 H 0.090686 30 H 0.113179 31 H 0.109912 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013659 2 C -0.005537 3 C 0.011953 4 C 0.022680 5 C -0.004993 6 C 0.007510 7 C -0.015230 8 C 0.004227 9 C 0.268744 10 O -0.497594 11 C 0.447813 12 O -0.467935 13 C 0.242019 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2792.4436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0061 Y= -0.3071 Z= 0.0865 Tot= 0.3191 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.8660 YY= -78.6206 ZZ= -77.8692 XY= -0.9708 XZ= 3.1793 YZ= 1.7659 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4141 YY= -0.1687 ZZ= 0.5827 XY= -0.9708 XZ= 3.1793 YZ= 1.7659 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.7807 YYY= -9.2262 ZZZ= -2.1529 XYY= 14.8310 XXY= -7.3189 XXZ= 16.5600 XZZ= 4.6880 YZZ= -0.9907 YYZ= -3.0981 XYZ= 2.0507 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2659.5842 YYYY= -776.4669 ZZZZ= -276.2325 XXXY= -9.1978 XXXZ= 59.6959 YYYX= -11.8845 YYYZ= 3.8104 ZZZX= -8.3095 ZZZY= 2.2786 XXYY= -558.8458 XXZZ= -487.0081 YYZZ= -171.2403 XXYZ= 9.3744 YYXZ= 0.7697 ZZXY= -5.5266 N-N= 8.730443665772D+02 E-N=-3.095811476045D+03 KE= 5.751845778426D+02 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 -0.001844080 0.011132224 0.007137461 2 6 0.007792510 -0.010102792 -0.005511571 3 6 0.006176140 0.005992052 0.005572906 4 6 -0.016854243 -0.004856045 -0.021184156 5 6 0.023706985 0.015152180 0.002932863 6 6 -0.011497087 0.027149196 0.006495534 7 6 0.002555706 -0.030614352 -0.009605927 8 6 0.013894354 -0.012357928 0.020319716 9 6 -0.008137281 0.003252471 0.005093255 10 8 -0.012508187 -0.022084736 0.001406885 11 6 0.011149626 0.005812985 -0.006470822 12 8 -0.019658285 0.008169566 0.006294113 13 6 0.002292790 0.005603739 -0.001537840 14 1 0.000183832 0.002962960 -0.004360825 15 1 -0.003555040 -0.003177929 0.002655531 16 1 0.010182474 0.002262210 -0.002523632 17 1 -0.007357067 -0.000318267 0.007949106 18 1 -0.003486383 -0.003549861 0.009704883 19 1 -0.000409394 -0.000900239 -0.009907466 20 1 0.001526297 -0.001628832 -0.010343271 21 1 0.000339046 -0.007562929 0.014117307 22 1 -0.008763906 0.001431026 0.006449458 23 1 0.008681684 0.004193462 -0.005186191 24 1 -0.008933210 -0.000072828 0.004176956 25 1 0.006366169 0.003873009 -0.007492738 26 1 0.002734256 -0.000241263 -0.009315159 27 1 0.005255942 -0.002954571 -0.010458210 28 1 0.001126929 0.005288145 0.010007427 29 1 0.007652723 0.002570431 0.001762795 30 1 -0.001516257 -0.011436821 -0.007299659 31 1 -0.007097043 0.007013738 -0.000878728 ------------------------------------------------------------------- Cartesian Forces: Max 0.030614352 RMS 0.009430300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042484310 RMS 0.006415872 Search for a local minimum. Step number 1 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00499 0.00559 0.01178 0.01262 0.01395 Eigenvalues --- 0.01542 0.01661 0.01692 0.01954 0.02077 Eigenvalues --- 0.02458 0.02845 0.03161 0.03355 0.04037 Eigenvalues --- 0.04286 0.04657 0.05048 0.05158 0.05547 Eigenvalues --- 0.05577 0.05652 0.05834 0.06412 0.06922 Eigenvalues --- 0.07240 0.07530 0.07572 0.07600 0.07682 Eigenvalues --- 0.07699 0.07728 0.08843 0.08877 0.09597 Eigenvalues --- 0.09952 0.10104 0.10316 0.10891 0.10893 Eigenvalues --- 0.11652 0.11734 0.12816 0.14216 0.14555 Eigenvalues --- 0.14638 0.16000 0.16000 0.16000 0.19659 Eigenvalues --- 0.19989 0.22122 0.22297 0.22540 0.25000 Eigenvalues --- 0.25000 0.27050 0.28671 0.28914 0.29218 Eigenvalues --- 0.30961 0.31209 0.31579 0.31813 0.31902 Eigenvalues --- 0.32044 0.32289 0.32317 0.32338 0.32347 Eigenvalues --- 0.32357 0.32373 0.32375 0.32379 0.32429 Eigenvalues --- 0.32435 0.32438 0.32451 0.32508 0.32520 Eigenvalues --- 0.33079 0.34330 0.34338 0.42092 0.43794 Eigenvalues --- 0.45233 0.456211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.93608261D-02 EMin= 4.99478365D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.809 Iteration 1 RMS(Cart)= 0.12300076 RMS(Int)= 0.00413604 Iteration 2 RMS(Cart)= 0.00846979 RMS(Int)= 0.00030302 Iteration 3 RMS(Cart)= 0.00003906 RMS(Int)= 0.00030268 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00030268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83462 0.00169 0.00000 0.00344 0.00345 2.83806 R2 2.85974 0.00519 0.00000 0.01051 0.01045 2.87019 R3 2.83135 0.01939 0.00000 0.04282 0.04278 2.87413 R4 2.06763 -0.00238 0.00000 -0.00517 -0.00517 2.06246 R5 2.85691 0.00563 0.00000 0.01111 0.01095 2.86786 R6 2.83063 0.01736 0.00000 0.03927 0.03921 2.86984 R7 2.06776 -0.00265 0.00000 -0.00576 -0.00576 2.06200 R8 2.81248 0.02011 0.00000 0.04482 0.04479 2.85728 R9 2.83647 0.01597 0.00000 0.03513 0.03511 2.87158 R10 2.87828 0.01858 0.00000 0.04752 0.04761 2.92589 R11 2.10214 -0.01039 0.00000 -0.02382 -0.02382 2.07832 R12 2.10162 -0.00982 0.00000 -0.02248 -0.02248 2.07914 R13 2.87311 0.01938 0.00000 0.04991 0.04999 2.92310 R14 2.10195 -0.01052 0.00000 -0.02410 -0.02410 2.07785 R15 2.10230 -0.00894 0.00000 -0.02050 -0.02050 2.08179 R16 2.89815 0.01492 0.00000 0.03972 0.03982 2.93797 R17 2.09902 -0.00951 0.00000 -0.02169 -0.02169 2.07733 R18 2.10318 -0.01581 0.00000 -0.03631 -0.03631 2.06686 R19 2.87882 0.01962 0.00000 0.04901 0.04909 2.92790 R20 2.10065 -0.01023 0.00000 -0.02341 -0.02341 2.07724 R21 2.10026 -0.01023 0.00000 -0.02338 -0.02338 2.07689 R22 2.10156 -0.00882 0.00000 -0.02020 -0.02020 2.08136 R23 2.10167 -0.01016 0.00000 -0.02326 -0.02326 2.07840 R24 2.68805 0.01296 0.00000 0.02328 0.02328 2.71134 R25 2.11188 -0.00889 0.00000 -0.02069 -0.02069 2.09118 R26 2.64561 0.01006 0.00000 0.01676 0.01676 2.66238 R27 2.65006 0.00841 0.00000 0.01412 0.01412 2.66418 R28 2.10764 -0.01134 0.00000 -0.02623 -0.02623 2.08141 R29 2.11023 -0.01035 0.00000 -0.02402 -0.02402 2.08621 R30 2.66702 0.00866 0.00000 0.01499 0.01499 2.68201 R31 2.10056 -0.00702 0.00000 -0.01606 -0.01606 2.08450 R32 2.10050 -0.01216 0.00000 -0.02781 -0.02781 2.07269 R33 2.09925 -0.00924 0.00000 -0.02109 -0.02109 2.07816 A1 2.04434 0.00020 0.00000 0.00156 0.00155 2.04589 A2 2.09215 -0.00168 0.00000 -0.01464 -0.01467 2.07748 A3 1.88325 0.00082 0.00000 0.00648 0.00645 1.88969 A4 2.14307 -0.00153 0.00000 -0.01167 -0.01174 2.13133 A5 2.03497 0.00112 0.00000 0.01146 0.01152 2.04648 A6 2.04304 -0.00118 0.00000 -0.00923 -0.00921 2.03383 A7 2.09236 -0.00157 0.00000 -0.01132 -0.01136 2.08100 A8 1.89180 0.00053 0.00000 0.00508 0.00504 1.89684 A9 2.13608 -0.00164 0.00000 -0.01150 -0.01162 2.12445 A10 2.03420 0.00226 0.00000 0.01701 0.01703 2.05123 A11 1.91377 0.00138 0.00000 0.00029 0.00021 1.91398 A12 2.07802 0.00096 0.00000 0.00000 0.00002 2.07804 A13 2.10521 0.00043 0.00000 0.00034 0.00032 2.10553 A14 1.90856 0.00242 0.00000 0.00511 0.00505 1.91362 A15 2.14297 -0.00269 0.00000 -0.00272 -0.00267 2.14031 A16 1.85825 0.00088 0.00000 0.00433 0.00429 1.86254 A17 1.91886 -0.00064 0.00000 -0.00187 -0.00192 1.91694 A18 1.93238 0.00036 0.00000 0.00367 0.00364 1.93602 A19 1.93968 0.00099 0.00000 0.00712 0.00716 1.94684 A20 1.93841 0.00026 0.00000 0.00551 0.00547 1.94387 A21 1.87699 -0.00182 0.00000 -0.01830 -0.01830 1.85869 A22 1.87217 -0.00072 0.00000 -0.00411 -0.00416 1.86800 A23 1.92079 -0.00003 0.00000 0.00056 0.00056 1.92135 A24 1.93195 0.00072 0.00000 0.00518 0.00521 1.93716 A25 1.92719 0.00116 0.00000 0.00989 0.00999 1.93718 A26 1.93210 0.00101 0.00000 0.00691 0.00684 1.93894 A27 1.88017 -0.00208 0.00000 -0.01800 -0.01801 1.86216 A28 1.89776 -0.00208 0.00000 -0.00589 -0.00587 1.89189 A29 1.93115 0.00198 0.00000 0.01472 0.01454 1.94570 A30 1.93533 0.00080 0.00000 0.00186 0.00185 1.93719 A31 1.91495 0.00222 0.00000 0.01683 0.01673 1.93169 A32 1.90442 -0.00065 0.00000 -0.00965 -0.00965 1.89477 A33 1.88006 -0.00225 0.00000 -0.01788 -0.01779 1.86226 A34 1.89729 -0.00434 0.00000 -0.01278 -0.01265 1.88464 A35 1.92253 0.00234 0.00000 0.01267 0.01263 1.93517 A36 1.92326 0.00130 0.00000 0.00364 0.00364 1.92690 A37 1.92242 0.00214 0.00000 0.01294 0.01291 1.93533 A38 1.92357 0.00155 0.00000 0.00379 0.00378 1.92734 A39 1.87491 -0.00288 0.00000 -0.01992 -0.01989 1.85502 A40 1.86987 0.00125 0.00000 0.00115 0.00111 1.87098 A41 1.93197 0.00010 0.00000 0.00487 0.00488 1.93686 A42 1.92105 -0.00062 0.00000 -0.00182 -0.00187 1.91918 A43 1.93180 0.00036 0.00000 0.00590 0.00583 1.93763 A44 1.92925 0.00068 0.00000 0.00855 0.00861 1.93787 A45 1.88045 -0.00175 0.00000 -0.01825 -0.01825 1.86220 A46 1.85365 -0.00014 0.00000 0.00011 -0.00007 1.85358 A47 1.88668 -0.00172 0.00000 -0.00145 -0.00191 1.88477 A48 1.93340 -0.00007 0.00000 -0.00662 -0.00666 1.92674 A49 1.94145 0.00628 0.00000 0.04007 0.04014 1.98159 A50 1.93310 -0.00073 0.00000 -0.00227 -0.00219 1.93091 A51 1.91443 -0.00348 0.00000 -0.02860 -0.02866 1.88577 A52 2.01154 0.00814 0.00000 0.02356 0.02356 2.03510 A53 1.87259 0.04248 0.00000 0.14335 0.14249 2.01508 A54 1.98451 -0.01409 0.00000 -0.04932 -0.05044 1.93407 A55 1.83427 -0.00515 0.00000 -0.00251 -0.00369 1.83058 A56 1.83877 -0.00666 0.00000 -0.01077 -0.01105 1.82772 A57 1.96367 -0.01193 0.00000 -0.03633 -0.03816 1.92551 A58 1.97068 -0.00249 0.00000 -0.03630 -0.03786 1.93282 A59 1.99334 -0.00122 0.00000 -0.00354 -0.00354 1.98980 A60 1.91998 0.00433 0.00000 0.01820 0.01795 1.93793 A61 1.82354 0.00794 0.00000 0.03424 0.03391 1.85745 A62 1.93151 0.00352 0.00000 0.01499 0.01475 1.94626 A63 1.93101 -0.00557 0.00000 -0.02373 -0.02406 1.90695 A64 1.92180 -0.00459 0.00000 -0.02022 -0.02039 1.90141 A65 1.93409 -0.00496 0.00000 -0.02058 -0.02090 1.91320 D1 -2.91967 0.00284 0.00000 0.01955 0.01938 -2.90029 D2 -0.28875 0.00247 0.00000 0.01714 0.01715 -0.27160 D3 -0.28463 0.00242 0.00000 0.01959 0.01949 -0.26513 D4 2.34629 0.00205 0.00000 0.01718 0.01726 2.36356 D5 0.05430 -0.00029 0.00000 0.00105 0.00105 0.05535 D6 2.65299 -0.00175 0.00000 -0.00385 -0.00382 2.64916 D7 -2.39177 -0.00143 0.00000 -0.01307 -0.01300 -2.40476 D8 0.20692 -0.00290 0.00000 -0.01797 -0.01787 0.18905 D9 -1.15565 -0.00076 0.00000 0.00093 0.00103 -1.15463 D10 0.95217 0.00051 0.00000 0.01167 0.01173 0.96390 D11 3.02909 -0.00199 0.00000 -0.00904 -0.00898 3.02011 D12 -0.01926 0.00059 0.00000 0.00567 0.00569 -0.01357 D13 2.08856 0.00186 0.00000 0.01641 0.01639 2.10495 D14 -2.11770 -0.00063 0.00000 -0.00431 -0.00432 -2.12202 D15 2.47578 0.00045 0.00000 0.00844 0.00852 2.48430 D16 -1.69958 0.00173 0.00000 0.01918 0.01922 -1.68036 D17 0.37734 -0.00077 0.00000 -0.00154 -0.00149 0.37585 D18 2.66625 0.00080 0.00000 0.01435 0.01435 2.68060 D19 0.03052 0.00128 0.00000 0.01007 0.01007 0.04058 D20 0.21857 -0.00178 0.00000 -0.00765 -0.00752 0.21105 D21 -2.41716 -0.00130 0.00000 -0.01193 -0.01181 -2.42897 D22 -1.18101 -0.00067 0.00000 0.00294 0.00309 -1.17792 D23 3.00500 -0.00162 0.00000 -0.00685 -0.00679 2.99821 D24 0.92860 0.00053 0.00000 0.01185 0.01191 0.94050 D25 -0.03930 0.00007 0.00000 0.00526 0.00530 -0.03400 D26 -2.13647 -0.00088 0.00000 -0.00454 -0.00458 -2.14105 D27 2.07031 0.00128 0.00000 0.01416 0.01411 2.08442 D28 2.45412 0.00077 0.00000 0.01333 0.01350 2.46762 D29 0.35694 -0.00018 0.00000 0.00353 0.00362 0.36056 D30 -1.71946 0.00198 0.00000 0.02223 0.02231 -1.69715 D31 -0.06635 -0.00027 0.00000 -0.00758 -0.00761 -0.07396 D32 2.03645 0.00110 0.00000 0.00251 0.00248 2.03894 D33 -2.17522 -0.00133 0.00000 -0.01902 -0.01904 -2.19426 D34 1.07564 -0.00127 0.00000 -0.01083 -0.01083 1.06481 D35 -3.10475 0.00009 0.00000 -0.00074 -0.00073 -3.10548 D36 -1.03324 -0.00234 0.00000 -0.02227 -0.02226 -1.05549 D37 -2.64091 -0.00016 0.00000 -0.00353 -0.00357 -2.64448 D38 -0.53811 0.00120 0.00000 0.00656 0.00652 -0.53159 D39 1.53340 -0.00123 0.00000 -0.01497 -0.01500 1.51840 D40 1.12704 -0.00255 0.00000 -0.02190 -0.02193 1.10511 D41 -3.07115 0.00385 0.00000 0.02441 0.02434 -3.04681 D42 -0.97318 -0.00154 0.00000 -0.01553 -0.01556 -0.98874 D43 -0.00909 -0.00206 0.00000 -0.02082 -0.02089 -0.02998 D44 2.07590 0.00434 0.00000 0.02549 0.02538 2.10128 D45 -2.10931 -0.00105 0.00000 -0.01445 -0.01452 -2.12383 D46 -2.63170 -0.00270 0.00000 -0.02635 -0.02638 -2.65809 D47 -0.54671 0.00370 0.00000 0.01996 0.01988 -0.52682 D48 1.55126 -0.00169 0.00000 -0.01998 -0.02001 1.53125 D49 0.05393 0.00041 0.00000 0.01065 0.01060 0.06454 D50 -2.05393 -0.00093 0.00000 -0.00498 -0.00499 -2.05892 D51 2.16365 0.00037 0.00000 0.00949 0.00949 2.17314 D52 -2.03541 0.00008 0.00000 0.00626 0.00621 -2.02920 D53 2.13991 -0.00125 0.00000 -0.00937 -0.00938 2.13053 D54 0.07431 0.00005 0.00000 0.00510 0.00510 0.07941 D55 2.15893 0.00154 0.00000 0.02095 0.02092 2.17985 D56 0.05107 0.00021 0.00000 0.00532 0.00533 0.05639 D57 -2.01454 0.00151 0.00000 0.01979 0.01981 -1.99473 D58 0.03393 -0.00140 0.00000 -0.01847 -0.01844 0.01549 D59 2.13820 0.00123 0.00000 0.00762 0.00762 2.14582 D60 -2.05991 0.00023 0.00000 -0.00397 -0.00400 -2.06391 D61 2.12703 -0.00122 0.00000 -0.01462 -0.01457 2.11245 D62 -2.05189 0.00142 0.00000 0.01147 0.01149 -2.04041 D63 0.03318 0.00041 0.00000 -0.00012 -0.00013 0.03305 D64 -2.07558 -0.00242 0.00000 -0.02627 -0.02622 -2.10180 D65 0.02869 0.00022 0.00000 -0.00019 -0.00016 0.02853 D66 2.11376 -0.00079 0.00000 -0.01178 -0.01178 2.10198 D67 -0.01532 0.00209 0.00000 0.02406 0.02399 0.00867 D68 -2.06414 0.00091 0.00000 0.00453 0.00436 -2.05978 D69 2.08509 0.00150 0.00000 0.01487 0.01471 2.09980 D70 -2.12956 -0.00041 0.00000 -0.00064 -0.00064 -2.13020 D71 2.10480 -0.00159 0.00000 -0.02016 -0.02027 2.08454 D72 -0.02915 -0.00099 0.00000 -0.00983 -0.00992 -0.03907 D73 2.09761 0.00140 0.00000 0.01690 0.01698 2.11459 D74 0.04879 0.00022 0.00000 -0.00262 -0.00264 0.04615 D75 -2.08516 0.00082 0.00000 0.00771 0.00771 -2.07746 D76 -0.02139 -0.00071 0.00000 -0.01031 -0.01024 -0.03163 D77 -2.12932 -0.00182 0.00000 -0.02040 -0.02035 -2.14967 D78 2.07181 -0.00030 0.00000 -0.00693 -0.00687 2.06494 D79 2.08654 0.00075 0.00000 0.00516 0.00518 2.09172 D80 -0.02139 -0.00036 0.00000 -0.00493 -0.00493 -0.02632 D81 -2.10345 0.00115 0.00000 0.00854 0.00856 -2.09489 D82 -2.13092 -0.00052 0.00000 -0.00905 -0.00904 -2.13996 D83 2.04433 -0.00163 0.00000 -0.01914 -0.01915 2.02518 D84 -0.03772 -0.00011 0.00000 -0.00567 -0.00567 -0.04339 D85 2.69906 -0.00344 0.00000 -0.04577 -0.04572 2.65334 D86 -1.55547 -0.00114 0.00000 -0.02422 -0.02397 -1.57944 D87 0.58925 -0.00023 0.00000 -0.01981 -0.02010 0.56914 D88 1.38153 0.00337 0.00000 0.02758 0.02574 1.40727 D89 -0.64435 -0.00778 0.00000 -0.02342 -0.02215 -0.66650 D90 -2.80811 0.00777 0.00000 0.05460 0.05517 -2.75294 D91 1.22211 0.00491 0.00000 0.03858 0.03753 1.25964 D92 -2.94096 0.00670 0.00000 0.04881 0.04913 -2.89183 D93 -0.78684 -0.00808 0.00000 -0.02534 -0.02461 -0.81145 D94 1.17298 -0.00055 0.00000 -0.00772 -0.00787 1.16511 D95 -3.03709 -0.00052 0.00000 -0.00749 -0.00747 -3.04456 D96 -0.95457 -0.00002 0.00000 -0.00445 -0.00432 -0.95889 Item Value Threshold Converged? Maximum Force 0.042484 0.000450 NO RMS Force 0.006416 0.000300 NO Maximum Displacement 0.815898 0.001800 NO RMS Displacement 0.124376 0.001200 NO Predicted change in Energy=-1.545710D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199208 -1.062267 1.644616 2 6 0 1.871664 -0.348936 0.506863 3 6 0 0.419117 -0.768283 0.375006 4 6 0 0.050714 -2.066058 -0.307793 5 6 0 1.934323 1.165681 0.598115 6 6 0 0.483873 1.687620 0.469738 7 6 0 0.713688 -3.202521 0.508409 8 6 0 1.403947 -2.566261 1.741004 9 6 0 -0.465970 0.465760 0.321510 10 8 0 -1.181862 0.444048 -0.921718 11 6 0 -2.435220 1.087241 -0.939321 12 8 0 -2.395046 2.488811 -1.086238 13 6 0 -2.030180 2.922793 -2.387327 14 1 0 1.017813 -0.521876 2.575339 15 1 0 2.666951 -0.854330 -0.043354 16 1 0 -1.043297 -2.174914 -0.336904 17 1 0 0.393067 -2.070944 -1.353395 18 1 0 2.569669 1.566389 -0.204868 19 1 0 2.387904 1.485263 1.549818 20 1 0 0.197686 2.298724 1.337526 21 1 0 0.373083 2.323857 -0.412977 22 1 0 1.439439 -3.754041 -0.105934 23 1 0 -0.040531 -3.935681 0.827031 24 1 0 2.476044 -2.817341 1.766793 25 1 0 0.968045 -2.945313 2.676933 26 1 0 -1.206254 0.445310 1.143786 27 1 0 -2.974107 0.920324 0.006672 28 1 0 -2.977529 0.628504 -1.784435 29 1 0 -2.805341 2.656320 -3.125484 30 1 0 -1.939555 4.014658 -2.336002 31 1 0 -1.071240 2.487165 -2.703607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501839 0.000000 3 C 1.518840 1.517606 0.000000 4 C 2.477607 2.632115 1.512005 0.000000 5 C 2.568912 1.518656 2.466950 3.848739 0.000000 6 C 3.074723 2.464732 2.458582 3.857757 1.546838 7 C 2.471312 3.079587 2.455623 1.548312 4.536429 8 C 1.520923 2.580387 2.463446 2.505796 3.938894 9 C 2.618834 2.482462 1.519573 2.659528 2.515514 10 O 3.811109 3.463190 2.390476 2.863003 3.541364 11 C 4.950371 4.764798 3.649337 4.064725 4.632793 12 O 5.743377 5.366152 4.545702 5.228245 4.830234 13 C 6.524279 5.857041 5.220496 5.791651 5.264750 14 H 1.091408 2.244452 2.293603 3.410606 2.756312 15 H 2.246497 1.091166 2.288053 2.895326 2.242469 16 H 3.192684 3.541628 2.150368 1.099798 4.571658 17 H 3.264255 2.934641 2.164480 1.100233 4.081617 18 H 3.494079 2.159223 3.226735 4.421584 1.099552 19 H 2.812809 2.172221 3.214774 4.639511 1.101638 20 H 3.520456 3.240726 3.222112 4.666905 2.201460 21 H 4.047469 3.199324 3.191295 4.402993 2.191153 22 H 3.219905 3.486700 3.191726 2.195129 4.994423 23 H 3.234487 4.077222 3.232339 2.188981 5.475066 24 H 2.173827 2.836498 3.219729 3.278804 4.186135 25 H 2.159855 3.502414 3.215532 3.243944 4.706957 26 H 2.882684 3.241925 2.169254 3.161333 3.268014 27 H 4.902049 5.034154 3.808022 4.262266 4.950019 28 H 5.662352 5.451615 4.260447 4.314093 5.485563 29 H 7.253837 6.640774 5.863315 6.196554 6.208994 30 H 7.174421 6.453543 5.982426 6.711923 5.633174 31 H 6.054786 5.197236 4.721966 5.265980 4.656297 6 7 8 9 10 6 C 0.000000 7 C 4.895691 0.000000 8 C 4.534111 1.549379 0.000000 9 C 1.554708 3.857825 3.834671 0.000000 10 O 2.501459 4.351534 4.778960 1.434778 0.000000 11 C 3.296514 5.514853 5.938975 2.419478 1.408869 12 O 3.369146 6.678202 6.926716 3.129828 2.383261 13 C 4.001117 7.309827 7.678936 3.977633 3.001971 14 H 3.098470 3.398610 2.241589 2.873462 4.242757 15 H 3.389779 3.103817 2.776657 3.419204 4.155800 16 H 4.231086 2.203980 3.234170 2.782080 2.687037 17 H 4.178380 2.202176 3.292799 3.158815 2.998655 18 H 2.195527 5.166811 4.714247 3.271631 3.980893 19 H 2.198375 5.085553 4.173676 3.269973 4.464958 20 H 1.099275 5.587252 5.028512 2.198292 3.232206 21 H 1.093736 5.613005 5.442019 2.167027 2.492058 22 H 5.554834 1.099230 2.196193 4.649733 5.016042 23 H 5.658991 1.099040 2.190246 4.450756 4.852091 24 H 5.093699 2.199498 1.101408 4.639293 5.589725 25 H 5.154629 2.198488 1.099842 4.386323 5.390747 26 H 2.203226 4.170918 4.029811 1.106606 2.065649 27 H 3.572226 5.554226 5.859312 2.568365 2.073858 28 H 4.264309 5.793011 6.467811 3.281679 2.000681 29 H 4.968192 7.740463 8.287108 4.706695 3.519434 30 H 4.377247 8.198661 8.432644 4.672098 3.914531 31 H 3.623226 6.773149 7.170651 3.688328 2.713243 11 12 13 14 15 11 C 0.000000 12 O 1.409821 0.000000 13 C 2.372768 1.419260 0.000000 14 H 5.183196 5.841146 6.766392 0.000000 15 H 5.532143 6.155324 6.467141 3.112512 0.000000 16 H 3.597501 4.913151 5.582543 3.932158 3.949184 17 H 4.259671 5.351290 5.646109 4.269059 2.892560 18 H 5.081134 5.126020 5.268926 3.807711 2.428051 19 H 5.442128 5.552703 6.089916 2.637698 2.844250 20 H 3.685636 3.554297 4.384904 3.187565 4.236254 21 H 3.113329 2.853600 3.167406 4.176590 3.936918 22 H 6.256639 7.391716 7.862768 4.220650 3.149449 23 H 5.838174 7.104818 7.831313 3.978786 4.193179 24 H 6.832959 7.747422 8.397137 2.837136 2.677029 25 H 6.396952 7.416302 8.310881 2.426076 3.828636 26 H 2.502352 3.249943 4.391530 2.816250 4.254419 27 H 1.101436 1.997477 3.260692 4.961191 5.913834 28 H 1.103974 2.070629 2.554351 6.024431 6.090182 29 H 2.716304 2.086846 1.103067 7.564180 7.195149 30 H 3.281184 2.024251 1.096821 7.310775 7.084008 31 H 2.633046 2.090059 1.099714 6.425398 5.675967 16 17 18 19 20 16 H 0.000000 17 H 1.762726 0.000000 18 H 5.202721 4.391685 0.000000 19 H 5.360014 5.005459 1.765940 0.000000 20 H 4.935300 5.135487 2.922602 2.346026 0.000000 21 H 4.717081 4.494336 2.332822 2.935184 1.759448 22 H 2.951435 2.341766 5.440054 5.575967 6.345195 23 H 2.336789 2.901639 6.176628 5.983841 6.259805 24 H 4.150182 3.825111 4.807629 4.308972 5.616876 25 H 3.704352 4.163972 5.587972 4.787106 5.466935 26 H 3.014062 3.889123 4.163326 3.763554 2.333179 27 H 3.664228 4.704819 5.585303 5.608174 3.705595 28 H 3.700777 4.339785 5.843464 6.374884 4.755867 29 H 5.849940 5.976381 6.213589 7.085169 5.391151 30 H 6.565856 6.590993 5.555975 6.342266 4.583344 31 H 5.228483 4.974296 4.510847 5.573249 4.239863 21 22 23 24 25 21 H 0.000000 22 H 6.178369 0.000000 23 H 6.394569 1.758900 0.000000 24 H 5.967056 2.336464 2.909809 0.000000 25 H 6.137236 2.936087 2.328131 1.766011 0.000000 26 H 2.906330 5.118207 4.544483 4.959067 4.309807 27 H 3.653723 6.429755 5.732333 6.839028 6.133025 28 H 3.997714 6.444663 6.023081 7.363866 6.945756 29 H 4.191731 8.260058 8.168294 9.043691 8.904199 30 H 3.450381 8.760336 8.764642 9.110798 9.056757 31 H 2.712881 7.211384 7.401399 7.791372 7.913324 26 27 28 29 30 26 H 0.000000 27 H 2.154988 0.000000 28 H 3.427165 1.814727 0.000000 29 H 5.066785 3.585047 2.437231 0.000000 30 H 5.038542 4.016631 3.584362 1.793865 0.000000 31 H 4.357733 3.663537 2.816635 1.792680 1.795088 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.226937 0.600270 -0.621280 2 6 0 -1.595768 1.176984 0.613446 3 6 0 -1.051236 -0.111612 0.025115 4 6 0 -1.500026 -1.452841 0.559766 5 6 0 -0.572886 2.279175 0.400829 6 6 0 0.649968 1.634567 -0.293301 7 6 0 -3.029316 -1.534010 0.331829 8 6 0 -3.467406 -0.259150 -0.431966 9 6 0 0.346767 0.126755 -0.520659 10 8 0 1.247910 -0.749556 0.171155 11 6 0 2.404098 -1.146505 -0.529255 12 8 0 3.458322 -0.210490 -0.538368 13 6 0 4.124300 -0.078724 0.707990 14 1 0 -2.131243 1.138592 -1.565856 15 1 0 -2.162030 1.187570 1.546118 16 1 0 -0.969896 -2.260423 0.034094 17 1 0 -1.247448 -1.555442 1.625688 18 1 0 -0.289406 2.722611 1.366239 19 1 0 -0.992056 3.093950 -0.210763 20 1 0 0.880610 2.132083 -1.246028 21 1 0 1.544455 1.719671 0.330323 22 1 0 -3.563871 -1.620890 1.288390 23 1 0 -3.283357 -2.433712 -0.246002 24 1 0 -4.244561 0.287580 0.125003 25 1 0 -3.900273 -0.514338 -1.410310 26 1 0 0.387421 -0.120986 -1.598411 27 1 0 2.176585 -1.322164 -1.592526 28 1 0 2.725846 -2.081638 -0.038581 29 1 0 4.666810 -1.003648 0.966750 30 1 0 4.843018 0.741416 0.590385 31 1 0 3.420203 0.160682 1.518116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6406766 0.4642092 0.3963142 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 285 basis functions, 490 primitive gaussians, 285 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 858.4709863906 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 285 RedAO= T NBF= 285 NBsUse= 285 1.00D-06 NBFU= 285 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) = -580.425632862 A.U. after 12 cycles Convg = 0.4285D-08 -V/T = 2.0095 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 -0.001565961 0.000505483 0.001928800 2 6 0.002077564 -0.001487840 -0.002770934 3 6 0.003303854 0.002532741 0.001791667 4 6 -0.004455257 -0.001316601 -0.006038653 5 6 0.007128914 0.003643586 0.000990861 6 6 -0.005001391 0.005057813 0.003657268 7 6 0.000963365 -0.007263165 -0.002969817 8 6 0.003747476 -0.003162706 0.006176849 9 6 -0.002865610 0.000464391 0.002726601 10 8 -0.003151253 0.003179391 -0.001758495 11 6 -0.000137401 -0.000442883 -0.000903854 12 8 0.001812885 -0.003251098 0.003188327 13 6 0.000954568 0.000676886 -0.000112602 14 1 -0.000001234 0.001601768 -0.002033508 15 1 -0.001710498 -0.001463287 0.001058359 16 1 0.002967969 0.000584889 -0.000009131 17 1 -0.002702398 -0.000130442 0.002120395 18 1 -0.001732250 -0.000988208 0.002244721 19 1 -0.000260337 -0.000095292 -0.003220805 20 1 0.000398346 -0.001227998 -0.002894017 21 1 -0.000945903 -0.000960899 0.001122227 22 1 -0.002187700 0.001335144 0.001780356 23 1 0.002481480 0.001160012 -0.001334583 24 1 -0.002848501 -0.000020522 0.001380146 25 1 0.001375001 0.001136725 -0.002268541 26 1 0.000561970 0.000440056 -0.003211604 27 1 0.001070428 -0.000696347 -0.002185663 28 1 0.000687626 0.001190519 0.002626672 29 1 0.001632080 0.000547904 0.000512790 30 1 -0.000047326 -0.003079122 -0.001591405 31 1 -0.001550504 0.001529102 -0.000002429 ------------------------------------------------------------------- Cartesian Forces: Max 0.007263165 RMS 0.002471825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005732636 RMS 0.001476498 Search for a local minimum. Step number 2 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.21D-02 DEPred=-1.55D-02 R= 7.84D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9974D-01 Trust test= 7.84D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00499 0.00560 0.01176 0.01260 0.01410 Eigenvalues --- 0.01541 0.01668 0.01709 0.01937 0.02054 Eigenvalues --- 0.02441 0.02837 0.03149 0.03317 0.04036 Eigenvalues --- 0.04235 0.04649 0.05010 0.05127 0.05524 Eigenvalues --- 0.05542 0.05642 0.05730 0.06458 0.06950 Eigenvalues --- 0.07266 0.07603 0.07609 0.07622 0.07656 Eigenvalues --- 0.07659 0.07737 0.07773 0.08936 0.09664 Eigenvalues --- 0.09909 0.10136 0.10198 0.10642 0.10929 Eigenvalues --- 0.11647 0.12705 0.12947 0.14617 0.14707 Eigenvalues --- 0.14842 0.15950 0.16000 0.16005 0.19659 Eigenvalues --- 0.19976 0.22133 0.22519 0.24529 0.24930 Eigenvalues --- 0.25766 0.28038 0.28562 0.28949 0.29268 Eigenvalues --- 0.31034 0.31308 0.31433 0.31627 0.31853 Eigenvalues --- 0.31967 0.32069 0.32315 0.32342 0.32352 Eigenvalues --- 0.32364 0.32374 0.32377 0.32412 0.32430 Eigenvalues --- 0.32436 0.32447 0.32498 0.32506 0.32839 Eigenvalues --- 0.33361 0.34333 0.34341 0.42314 0.43771 Eigenvalues --- 0.45355 0.477421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.87289637D-03 EMin= 4.99343095D-03 Quartic linear search produced a step of 0.08598. Iteration 1 RMS(Cart)= 0.06717482 RMS(Int)= 0.00100012 Iteration 2 RMS(Cart)= 0.00210553 RMS(Int)= 0.00009909 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00009909 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83806 0.00098 0.00030 0.00660 0.00699 2.84506 R2 2.87019 0.00067 0.00090 -0.00180 -0.00097 2.86922 R3 2.87413 0.00397 0.00368 0.01249 0.01614 2.89027 R4 2.06246 -0.00094 -0.00044 -0.00294 -0.00339 2.05908 R5 2.86786 0.00040 0.00094 -0.00127 -0.00045 2.86741 R6 2.86984 0.00449 0.00337 0.01480 0.01817 2.88802 R7 2.06200 -0.00110 -0.00050 -0.00346 -0.00395 2.05805 R8 2.85728 0.00466 0.00385 0.01477 0.01862 2.87589 R9 2.87158 0.00246 0.00302 0.00693 0.00992 2.88150 R10 2.92589 0.00423 0.00409 0.01640 0.02053 2.94642 R11 2.07832 -0.00301 -0.00205 -0.01002 -0.01207 2.06625 R12 2.07914 -0.00286 -0.00193 -0.00950 -0.01143 2.06771 R13 2.92310 0.00479 0.00430 0.01911 0.02346 2.94656 R14 2.07785 -0.00300 -0.00207 -0.00998 -0.01205 2.06580 R15 2.08179 -0.00292 -0.00176 -0.00971 -0.01147 2.07032 R16 2.93797 0.00026 0.00342 0.00237 0.00582 2.94379 R17 2.07733 -0.00307 -0.00187 -0.01016 -0.01203 2.06530 R18 2.06686 -0.00137 -0.00312 -0.00458 -0.00770 2.05916 R19 2.92790 0.00474 0.00422 0.01788 0.02213 2.95003 R20 2.07724 -0.00311 -0.00201 -0.01032 -0.01233 2.06491 R21 2.07689 -0.00286 -0.00201 -0.00950 -0.01151 2.06538 R22 2.08136 -0.00274 -0.00174 -0.00909 -0.01083 2.07053 R23 2.07840 -0.00287 -0.00200 -0.00953 -0.01153 2.06687 R24 2.71134 -0.00041 0.00200 -0.00103 0.00097 2.71231 R25 2.09118 -0.00277 -0.00178 -0.00937 -0.01115 2.08003 R26 2.66238 -0.00557 0.00144 -0.01314 -0.01170 2.65068 R27 2.66418 -0.00370 0.00121 -0.00880 -0.00759 2.65659 R28 2.08141 -0.00230 -0.00226 -0.00772 -0.00997 2.07144 R29 2.08621 -0.00284 -0.00207 -0.00958 -0.01165 2.07456 R30 2.68201 0.00126 0.00129 0.00310 0.00439 2.68640 R31 2.08450 -0.00162 -0.00138 -0.00537 -0.00675 2.07774 R32 2.07269 -0.00315 -0.00239 -0.01044 -0.01284 2.05986 R33 2.07816 -0.00196 -0.00181 -0.00648 -0.00829 2.06987 A1 2.04589 0.00008 0.00013 0.00142 0.00156 2.04745 A2 2.07748 -0.00073 -0.00126 -0.01082 -0.01218 2.06530 A3 1.88969 0.00072 0.00055 0.00574 0.00623 1.89593 A4 2.13133 -0.00101 -0.00101 -0.01365 -0.01477 2.11656 A5 2.04648 0.00066 0.00099 0.01124 0.01236 2.05884 A6 2.03383 -0.00038 -0.00079 -0.00627 -0.00699 2.02683 A7 2.08100 -0.00045 -0.00098 -0.00673 -0.00778 2.07321 A8 1.89684 -0.00015 0.00043 0.00155 0.00188 1.89872 A9 2.12445 -0.00050 -0.00100 -0.01092 -0.01198 2.11247 A10 2.05123 0.00091 0.00146 0.01434 0.01589 2.06712 A11 1.91398 0.00043 0.00002 0.00074 0.00061 1.91459 A12 2.07804 -0.00025 0.00000 -0.00633 -0.00642 2.07162 A13 2.10553 0.00001 0.00003 -0.00013 -0.00017 2.10536 A14 1.91362 0.00033 0.00043 0.00155 0.00183 1.91545 A15 2.14031 -0.00040 -0.00023 0.00107 0.00106 2.14137 A16 1.86254 -0.00040 0.00037 -0.00284 -0.00281 1.85972 A17 1.91694 0.00006 -0.00017 -0.00094 -0.00102 1.91593 A18 1.93602 0.00025 0.00031 0.00458 0.00500 1.94102 A19 1.94684 0.00027 0.00062 0.00320 0.00394 1.95077 A20 1.94387 0.00045 0.00047 0.00554 0.00608 1.94996 A21 1.85869 -0.00061 -0.00157 -0.00932 -0.01095 1.84774 A22 1.86800 -0.00064 -0.00036 -0.00385 -0.00458 1.86342 A23 1.92135 0.00015 0.00005 0.00357 0.00367 1.92503 A24 1.93716 0.00055 0.00045 0.00347 0.00410 1.94126 A25 1.93718 0.00041 0.00086 0.00290 0.00392 1.94110 A26 1.93894 0.00007 0.00059 0.00092 0.00158 1.94053 A27 1.86216 -0.00051 -0.00155 -0.00674 -0.00836 1.85381 A28 1.89189 -0.00053 -0.00050 -0.00183 -0.00280 1.88909 A29 1.94570 0.00062 0.00125 0.01423 0.01550 1.96120 A30 1.93719 0.00057 0.00016 -0.00084 -0.00069 1.93649 A31 1.93169 0.00043 0.00144 0.00995 0.01136 1.94305 A32 1.89477 -0.00075 -0.00083 -0.01747 -0.01816 1.87662 A33 1.86226 -0.00035 -0.00153 -0.00478 -0.00630 1.85596 A34 1.88464 -0.00037 -0.00109 -0.00170 -0.00309 1.88155 A35 1.93517 0.00037 0.00109 0.00615 0.00727 1.94243 A36 1.92690 0.00004 0.00031 -0.00182 -0.00139 1.92551 A37 1.93533 0.00043 0.00111 0.00619 0.00737 1.94270 A38 1.92734 -0.00005 0.00032 -0.00236 -0.00194 1.92540 A39 1.85502 -0.00042 -0.00171 -0.00644 -0.00818 1.84684 A40 1.87098 -0.00042 0.00010 -0.00449 -0.00475 1.86623 A41 1.93686 0.00022 0.00042 0.00292 0.00350 1.94035 A42 1.91918 0.00011 -0.00016 0.00132 0.00123 1.92041 A43 1.93763 0.00031 0.00050 0.00383 0.00438 1.94202 A44 1.93787 0.00036 0.00074 0.00496 0.00586 1.94373 A45 1.86220 -0.00056 -0.00157 -0.00828 -0.00991 1.85229 A46 1.85358 0.00099 -0.00001 0.00276 0.00237 1.85595 A47 1.88477 0.00071 -0.00016 0.00707 0.00701 1.89178 A48 1.92674 0.00007 -0.00057 0.01073 0.01025 1.93699 A49 1.98159 -0.00150 0.00345 -0.01384 -0.01023 1.97136 A50 1.93091 -0.00018 -0.00019 0.00095 0.00073 1.93164 A51 1.88577 -0.00003 -0.00246 -0.00660 -0.00920 1.87657 A52 2.03510 -0.00454 0.00203 -0.01941 -0.01738 2.01772 A53 2.01508 -0.00573 0.01225 -0.02733 -0.01515 1.99993 A54 1.93407 0.00096 -0.00434 0.00159 -0.00284 1.93124 A55 1.83058 0.00180 -0.00032 0.00959 0.00920 1.83978 A56 1.82772 0.00196 -0.00095 0.00922 0.00821 1.83593 A57 1.92551 0.00177 -0.00328 0.00994 0.00652 1.93204 A58 1.93282 -0.00077 -0.00326 -0.00305 -0.00645 1.92637 A59 1.98980 -0.00327 -0.00030 -0.01401 -0.01432 1.97548 A60 1.93793 0.00061 0.00154 0.00409 0.00558 1.94351 A61 1.85745 0.00184 0.00292 0.01245 0.01529 1.87273 A62 1.94626 0.00072 0.00127 0.00464 0.00586 1.95211 A63 1.90695 -0.00107 -0.00207 -0.00685 -0.00900 1.89795 A64 1.90141 -0.00084 -0.00175 -0.00595 -0.00774 1.89367 A65 1.91320 -0.00127 -0.00180 -0.00848 -0.01035 1.90285 D1 -2.90029 0.00078 0.00167 0.01002 0.01142 -2.88888 D2 -0.27160 0.00121 0.00147 0.01698 0.01834 -0.25326 D3 -0.26513 0.00100 0.00168 0.01715 0.01865 -0.24648 D4 2.36356 0.00143 0.00148 0.02411 0.02558 2.38913 D5 0.05535 0.00010 0.00009 0.00119 0.00126 0.05661 D6 2.64916 -0.00037 -0.00033 -0.00561 -0.00582 2.64335 D7 -2.40476 -0.00076 -0.00112 -0.00886 -0.00992 -2.41468 D8 0.18905 -0.00123 -0.00154 -0.01566 -0.01700 0.17205 D9 -1.15463 0.00012 0.00009 0.02538 0.02558 -1.12905 D10 0.96390 0.00037 0.00101 0.02895 0.03000 0.99390 D11 3.02011 -0.00013 -0.00077 0.02134 0.02068 3.04079 D12 -0.01357 0.00024 0.00049 0.02628 0.02680 0.01323 D13 2.10495 0.00048 0.00141 0.02985 0.03122 2.13618 D14 -2.12202 -0.00001 -0.00037 0.02224 0.02190 -2.10012 D15 2.48430 0.00031 0.00073 0.02480 0.02557 2.50987 D16 -1.68036 0.00055 0.00165 0.02837 0.02999 -1.65037 D17 0.37585 0.00005 -0.00013 0.02076 0.02067 0.39652 D18 2.68060 -0.00027 0.00123 0.00552 0.00676 2.68736 D19 0.04058 -0.00006 0.00087 0.00054 0.00129 0.04188 D20 0.21105 -0.00101 -0.00065 -0.00761 -0.00812 0.20293 D21 -2.42897 -0.00080 -0.00102 -0.01259 -0.01359 -2.44256 D22 -1.17792 0.00048 0.00027 0.03152 0.03188 -1.14603 D23 2.99821 0.00028 -0.00058 0.02830 0.02783 3.02604 D24 0.94050 0.00048 0.00102 0.03225 0.03332 0.97383 D25 -0.03400 0.00035 0.00046 0.02921 0.02966 -0.00433 D26 -2.14105 0.00016 -0.00039 0.02598 0.02561 -2.11544 D27 2.08442 0.00035 0.00121 0.02994 0.03110 2.11553 D28 2.46762 0.00046 0.00116 0.03091 0.03208 2.49970 D29 0.36056 0.00026 0.00031 0.02768 0.02803 0.38859 D30 -1.69715 0.00046 0.00192 0.03164 0.03352 -1.66363 D31 -0.07396 -0.00038 -0.00065 -0.02796 -0.02866 -0.10261 D32 2.03894 -0.00027 0.00021 -0.02635 -0.02618 2.01275 D33 -2.19426 -0.00083 -0.00164 -0.03562 -0.03725 -2.23152 D34 1.06481 0.00004 -0.00093 -0.02381 -0.02477 1.04004 D35 -3.10548 0.00016 -0.00006 -0.02220 -0.02230 -3.12778 D36 -1.05549 -0.00041 -0.00191 -0.03147 -0.03337 -1.08886 D37 -2.64448 0.00003 -0.00031 -0.01810 -0.01843 -2.66291 D38 -0.53159 0.00015 0.00056 -0.01649 -0.01596 -0.54754 D39 1.51840 -0.00041 -0.00129 -0.02576 -0.02703 1.49137 D40 1.10511 0.00005 -0.00189 -0.02618 -0.02817 1.07693 D41 -3.04681 -0.00078 0.00209 -0.03715 -0.03512 -3.08194 D42 -0.98874 -0.00036 -0.00134 -0.03487 -0.03621 -1.02495 D43 -0.02998 -0.00027 -0.00180 -0.02977 -0.03164 -0.06162 D44 2.10128 -0.00111 0.00218 -0.04074 -0.03859 2.06269 D45 -2.12383 -0.00069 -0.00125 -0.03846 -0.03968 -2.16351 D46 -2.65809 -0.00020 -0.00227 -0.03446 -0.03683 -2.69492 D47 -0.52682 -0.00104 0.00171 -0.04543 -0.04378 -0.57060 D48 1.53125 -0.00062 -0.00172 -0.04315 -0.04487 1.48639 D49 0.06454 0.00049 0.00091 0.04375 0.04463 0.10916 D50 -2.05892 -0.00004 -0.00043 0.03342 0.03301 -2.02591 D51 2.17314 0.00022 0.00082 0.03871 0.03951 2.21265 D52 -2.02920 0.00051 0.00053 0.04485 0.04538 -1.98382 D53 2.13053 -0.00002 -0.00081 0.03451 0.03376 2.16429 D54 0.07941 0.00024 0.00044 0.03981 0.04026 0.11966 D55 2.17985 0.00080 0.00180 0.05081 0.05255 2.23240 D56 0.05639 0.00028 0.00046 0.04047 0.04093 0.09732 D57 -1.99473 0.00053 0.00170 0.04577 0.04743 -1.94730 D58 0.01549 -0.00051 -0.00159 -0.04764 -0.04912 -0.03362 D59 2.14582 0.00006 0.00066 -0.02734 -0.02663 2.11919 D60 -2.06391 0.00040 -0.00034 -0.02459 -0.02484 -2.08875 D61 2.11245 -0.00049 -0.00125 -0.04401 -0.04524 2.06721 D62 -2.04041 0.00009 0.00099 -0.02371 -0.02276 -2.06316 D63 0.03305 0.00043 -0.00001 -0.02096 -0.02097 0.01208 D64 -2.10180 -0.00082 -0.00225 -0.04998 -0.05215 -2.15395 D65 0.02853 -0.00024 -0.00001 -0.02968 -0.02966 -0.00113 D66 2.10198 0.00010 -0.00101 -0.02693 -0.02787 2.07411 D67 0.00867 0.00045 0.00206 0.04747 0.04951 0.05818 D68 -2.05978 -0.00021 0.00038 0.04482 0.04517 -2.01461 D69 2.09980 0.00104 0.00127 0.06254 0.06371 2.16351 D70 -2.13020 -0.00023 -0.00006 0.02465 0.02464 -2.10556 D71 2.08454 -0.00090 -0.00174 0.02201 0.02030 2.10484 D72 -0.03907 0.00035 -0.00085 0.03973 0.03884 -0.00023 D73 2.11459 0.00039 0.00146 0.03514 0.03667 2.15126 D74 0.04615 -0.00027 -0.00023 0.03250 0.03232 0.07847 D75 -2.07746 0.00097 0.00066 0.05022 0.05086 -2.02659 D76 -0.03163 -0.00048 -0.00088 -0.04348 -0.04427 -0.07591 D77 -2.14967 -0.00067 -0.00175 -0.04648 -0.04813 -2.19780 D78 2.06494 -0.00040 -0.00059 -0.04180 -0.04236 2.02258 D79 2.09172 0.00001 0.00045 -0.03317 -0.03272 2.05901 D80 -0.02632 -0.00018 -0.00042 -0.03617 -0.03657 -0.06289 D81 -2.09489 0.00009 0.00074 -0.03149 -0.03080 -2.12569 D82 -2.13996 -0.00027 -0.00078 -0.03877 -0.03950 -2.17946 D83 2.02518 -0.00046 -0.00165 -0.04177 -0.04336 1.98183 D84 -0.04339 -0.00018 -0.00049 -0.03709 -0.03758 -0.08097 D85 2.65334 0.00040 -0.00393 0.03674 0.03295 2.68629 D86 -1.57944 0.00120 -0.00206 0.03663 0.03440 -1.54503 D87 0.56914 -0.00006 -0.00173 0.02371 0.02200 0.59115 D88 1.40727 -0.00117 0.00221 -0.05272 -0.05062 1.35665 D89 -0.66650 -0.00047 -0.00190 -0.04695 -0.04878 -0.71528 D90 -2.75294 -0.00111 0.00474 -0.04979 -0.04501 -2.79795 D91 1.25964 -0.00047 0.00323 -0.03373 -0.03059 1.22905 D92 -2.89183 -0.00132 0.00422 -0.04167 -0.03745 -2.92928 D93 -0.81145 -0.00021 -0.00212 -0.03496 -0.03699 -0.84844 D94 1.16511 -0.00060 -0.00068 -0.03076 -0.03147 1.13364 D95 -3.04456 -0.00045 -0.00064 -0.02928 -0.02992 -3.07448 D96 -0.95889 -0.00045 -0.00037 -0.02924 -0.02958 -0.98847 Item Value Threshold Converged? Maximum Force 0.005733 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.303415 0.001800 NO RMS Displacement 0.067616 0.001200 NO Predicted change in Energy=-1.594896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195784 -1.039435 1.626222 2 6 0 1.843560 -0.344693 0.458158 3 6 0 0.394714 -0.785102 0.361740 4 6 0 0.029126 -2.111192 -0.289320 5 6 0 1.890748 1.181409 0.524523 6 6 0 0.414898 1.680306 0.459449 7 6 0 0.757331 -3.222423 0.526714 8 6 0 1.427112 -2.545062 1.763475 9 6 0 -0.513000 0.438737 0.303834 10 8 0 -1.218583 0.420478 -0.945918 11 6 0 -2.453529 1.085568 -0.954636 12 8 0 -2.363051 2.486146 -1.035164 13 6 0 -1.918510 2.946247 -2.304645 14 1 0 1.016132 -0.465212 2.534659 15 1 0 2.626219 -0.864280 -0.092800 16 1 0 -1.056193 -2.243279 -0.275550 17 1 0 0.319135 -2.127564 -1.344244 18 1 0 2.479764 1.579045 -0.306126 19 1 0 2.384261 1.523510 1.440865 20 1 0 0.138411 2.276223 1.332885 21 1 0 0.257308 2.318624 -0.409504 22 1 0 1.494332 -3.746570 -0.086556 23 1 0 0.043961 -3.984207 0.851258 24 1 0 2.496519 -2.778206 1.813707 25 1 0 0.992933 -2.906988 2.699835 26 1 0 -1.263533 0.411198 1.108506 27 1 0 -3.006551 0.886180 -0.029447 28 1 0 -2.996414 0.681487 -1.819032 29 1 0 -2.644780 2.705986 -3.094387 30 1 0 -1.817387 4.029622 -2.239563 31 1 0 -0.950617 2.513145 -2.579137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505540 0.000000 3 C 1.518326 1.517370 0.000000 4 C 2.485771 2.640344 1.521857 0.000000 5 C 2.574657 1.528273 2.476243 3.869005 0.000000 6 C 3.060741 2.478246 2.467426 3.883933 1.559252 7 C 2.483264 3.076674 2.469664 1.559176 4.547348 8 C 1.529465 2.592084 2.475513 2.521225 3.954307 9 C 2.617947 2.488163 1.524822 2.673550 2.525524 10 O 3.817908 3.454510 2.401275 2.897801 3.522662 11 C 4.949136 4.744113 3.653045 4.101888 4.590189 12 O 5.672566 5.285758 4.500853 5.235867 4.714846 13 C 6.405951 5.711090 5.136496 5.782085 5.062539 14 H 1.089617 2.238531 2.282557 3.414424 2.741707 15 H 2.243181 1.089073 2.278704 2.887612 2.259834 16 H 3.183925 3.542812 2.153497 1.093413 4.588361 17 H 3.282714 2.958235 2.172165 1.094184 4.112367 18 H 3.498429 2.165561 3.222215 4.429871 1.093176 19 H 2.831169 2.179048 3.233032 4.663824 1.095568 20 H 3.492516 3.246827 3.221882 4.678985 2.218728 21 H 4.037509 3.219052 3.201064 4.437316 2.198589 22 H 3.217347 3.462866 3.190677 2.205086 4.981519 23 H 3.255603 4.079110 3.255292 2.193017 5.495540 24 H 2.179538 2.861092 3.240101 3.309934 4.208028 25 H 2.163689 3.509136 3.213557 3.239948 4.717313 26 H 2.901828 3.263181 2.176827 3.160275 3.299052 27 H 4.910077 5.027563 3.809831 4.274003 4.937366 28 H 5.692616 5.446466 4.290268 4.392375 5.443025 29 H 7.145786 6.486326 5.776767 6.182505 5.999322 30 H 7.051159 6.309903 5.902689 6.702437 5.431644 31 H 5.908714 5.019943 4.619210 5.252394 4.413568 6 7 8 9 10 6 C 0.000000 7 C 4.915134 0.000000 8 C 4.536386 1.561091 0.000000 9 C 1.557789 3.881690 3.846771 0.000000 10 O 2.496093 4.398137 4.809880 1.435291 0.000000 11 C 3.252879 5.573401 5.969001 2.401622 1.402680 12 O 3.255802 6.690591 6.892806 3.067163 2.363209 13 C 3.832443 7.295836 7.609026 3.881653 2.952211 14 H 3.044870 3.420678 2.255971 2.851658 4.229990 15 H 3.416115 3.072032 2.776444 3.421969 4.142573 16 H 4.254274 2.211610 3.227305 2.797133 2.751611 17 H 4.214541 2.211609 3.325633 3.161411 3.002626 18 H 2.204547 5.168607 4.732819 3.260213 3.928024 19 H 2.205936 5.099652 4.192074 3.296011 4.460257 20 H 1.092910 5.591787 5.009086 2.204458 3.236999 21 H 1.089662 5.641784 5.453964 2.153183 2.463523 22 H 5.560061 1.092703 2.206978 4.658174 5.046058 23 H 5.690151 1.092950 2.194626 4.491360 4.921901 24 H 5.103478 2.208723 1.095678 4.656785 5.625753 25 H 5.137774 2.208498 1.093742 4.382069 5.408729 26 H 2.202054 4.198283 4.050683 1.100706 2.054937 27 H 3.546261 5.599709 5.886031 2.555206 2.062432 28 H 4.222104 5.902002 6.543130 3.276100 1.997783 29 H 4.800354 7.735164 8.231199 4.607907 3.445795 30 H 4.217469 8.177630 8.353297 4.589635 3.880464 31 H 3.433840 6.742413 7.077947 3.578575 2.668044 11 12 13 14 15 11 C 0.000000 12 O 1.405806 0.000000 13 C 2.360275 1.421582 0.000000 14 H 5.159326 5.733501 6.608256 0.000000 15 H 5.508948 6.083274 6.329845 3.107279 0.000000 16 H 3.673544 4.965113 5.638440 3.918332 3.936393 17 H 4.261886 5.345650 5.627876 4.277279 2.912840 18 H 5.000146 4.980681 5.020770 3.793582 2.456989 19 H 5.416126 5.440070 5.879359 2.650128 2.848194 20 H 3.656305 3.450947 4.232196 3.119314 4.252591 21 H 3.027578 2.699221 2.952906 4.122336 3.980316 22 H 6.299898 7.390941 7.833340 4.226908 3.096580 23 H 5.933070 7.156658 7.863982 4.020234 4.158515 24 H 6.862612 7.710051 8.320016 2.839235 2.704571 25 H 6.416678 7.368768 8.232963 2.447466 3.826107 26 H 2.475363 3.179570 4.301752 2.828229 4.266164 27 H 1.096159 1.996359 3.256415 4.958113 5.898832 28 H 1.097810 2.066977 2.554768 6.030760 6.081387 29 H 2.690886 2.090000 1.099494 7.425964 7.038448 30 H 3.274625 2.032399 1.090029 7.143219 6.950144 31 H 2.633576 2.092738 1.095327 6.236155 5.512043 16 17 18 19 20 16 H 0.000000 17 H 1.745572 0.000000 18 H 5.207118 4.414177 0.000000 19 H 5.382517 5.035069 1.750481 0.000000 20 H 4.943687 5.156843 2.941827 2.371092 0.000000 21 H 4.749124 4.543803 2.344563 2.929164 1.746956 22 H 2.966610 2.363059 5.420467 5.558662 6.334617 23 H 2.347523 2.888438 6.182430 6.013283 6.279639 24 H 4.156068 3.890629 4.845576 4.319302 5.598135 25 H 3.673192 4.173258 5.600978 4.811456 5.428115 26 H 3.000808 3.868609 4.168611 3.828067 2.343951 27 H 3.695670 4.676701 5.536810 5.623954 3.698507 28 H 3.834194 4.371390 5.751784 6.347250 4.722806 29 H 5.913093 5.933886 5.941830 6.874446 5.247055 30 H 6.617103 6.578546 5.311216 6.122091 4.434179 31 H 5.285946 4.967233 4.219790 5.316126 4.067681 21 22 23 24 25 21 H 0.000000 22 H 6.198475 0.000000 23 H 6.431229 1.743428 0.000000 24 H 5.994531 2.356503 2.897548 0.000000 25 H 6.125043 2.953010 2.340552 1.750023 0.000000 26 H 2.873253 5.130402 4.592962 4.980723 4.316749 27 H 3.584566 6.459379 5.813943 6.863579 6.150851 28 H 3.905597 6.540333 6.176004 7.438990 7.015140 29 H 3.972501 8.234972 8.219253 8.977678 8.849375 30 H 3.252844 8.721931 8.788586 9.021381 8.967280 31 H 2.490829 7.167619 7.414335 7.692738 7.811707 26 27 28 29 30 26 H 0.000000 27 H 2.135101 0.000000 28 H 3.412684 1.801282 0.000000 29 H 4.983794 3.582796 2.418424 0.000000 30 H 4.960778 4.022431 3.574488 1.779696 0.000000 31 H 4.256149 3.657157 2.849213 1.781252 1.779412 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.189024 0.638862 -0.625373 2 6 0 -1.541575 1.183125 0.620114 3 6 0 -1.046788 -0.121727 0.024331 4 6 0 -1.553563 -1.456305 0.551711 5 6 0 -0.474061 2.256339 0.409773 6 6 0 0.711822 1.571189 -0.335557 7 6 0 -3.099479 -1.456050 0.348801 8 6 0 -3.475667 -0.169583 -0.451506 9 6 0 0.363248 0.064803 -0.525295 10 8 0 1.247955 -0.808981 0.191543 11 6 0 2.403067 -1.202591 -0.500048 12 8 0 3.416202 -0.229182 -0.548249 13 6 0 4.042659 -0.010598 0.708997 14 1 0 -2.048366 1.180531 -1.560293 15 1 0 -2.114461 1.195978 1.546245 16 1 0 -1.073414 -2.275003 0.008809 17 1 0 -1.283069 -1.595120 1.602806 18 1 0 -0.153359 2.665763 1.371311 19 1 0 -0.868612 3.100775 -0.166011 20 1 0 0.934951 2.051076 -1.291787 21 1 0 1.626086 1.624525 0.254900 22 1 0 -3.625307 -1.496297 1.305819 23 1 0 -3.410492 -2.348747 -0.199746 24 1 0 -4.242003 0.413691 0.071017 25 1 0 -3.897219 -0.417840 -1.429736 26 1 0 0.411793 -0.214345 -1.588908 27 1 0 2.169309 -1.425986 -1.547433 28 1 0 2.757048 -2.105943 0.013604 29 1 0 4.584381 -0.905543 1.047369 30 1 0 4.756703 0.802565 0.578340 31 1 0 3.318936 0.270429 1.481648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6589854 0.4682781 0.4008078 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 285 basis functions, 490 primitive gaussians, 285 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 860.0013927171 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 285 RedAO= T NBF= 285 NBsUse= 285 1.00D-06 NBFU= 285 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) = -580.427204206 A.U. after 11 cycles Convg = 0.3063D-08 -V/T = 2.0095 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 -0.000278973 -0.002361898 -0.000333110 2 6 -0.000505033 0.002096447 -0.000441318 3 6 -0.000073211 0.000981545 -0.000362539 4 6 0.001328494 0.000514708 0.000933104 5 6 -0.000699693 -0.001185619 0.000733686 6 6 0.000644059 -0.001909406 -0.000573248 7 6 -0.000770837 0.001994130 0.000587607 8 6 -0.000278939 0.001625691 -0.001002074 9 6 0.001630618 -0.000245412 0.001194075 10 8 0.000092660 -0.001193917 -0.001627658 11 6 0.001673016 -0.000015023 0.000274233 12 8 0.000512279 0.000873141 -0.000731870 13 6 -0.000202707 -0.000506883 -0.000067433 14 1 0.000173380 0.000555089 -0.000286106 15 1 -0.000074128 -0.000377085 0.000321800 16 1 -0.001209959 -0.000247075 0.001425443 17 1 0.000003854 -0.000197576 -0.000905866 18 1 -0.000407592 0.000063537 -0.001650991 19 1 0.000487467 0.000278131 0.000551888 20 1 0.000295868 -0.000602783 0.001339834 21 1 0.000381069 0.001020426 -0.000249754 22 1 0.001428866 0.000951085 -0.000734162 23 1 -0.000507690 -0.000984342 0.000155535 24 1 0.000684377 -0.000372705 0.000141123 25 1 -0.001631469 -0.000083438 0.000390570 26 1 -0.000675059 -0.000476208 0.000249269 27 1 -0.001208290 -0.000206096 0.000921023 28 1 -0.000619576 -0.000264293 -0.000882723 29 1 -0.000607683 -0.000572405 -0.000191952 30 1 -0.000292853 0.001380578 0.000674372 31 1 0.000707683 -0.000532344 0.000147242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002361898 RMS 0.000877677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002681779 RMS 0.000536957 Search for a local minimum. Step number 3 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.57D-03 DEPred=-1.59D-03 R= 9.85D-01 SS= 1.41D+00 RLast= 3.45D-01 DXNew= 8.4853D-01 1.0340D+00 Trust test= 9.85D-01 RLast= 3.45D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00389 0.00532 0.01175 0.01257 0.01422 Eigenvalues --- 0.01523 0.01672 0.01764 0.01913 0.02028 Eigenvalues --- 0.02432 0.02841 0.03146 0.03306 0.04036 Eigenvalues --- 0.04228 0.04622 0.05004 0.05119 0.05514 Eigenvalues --- 0.05541 0.05673 0.05862 0.06517 0.06864 Eigenvalues --- 0.07183 0.07579 0.07604 0.07611 0.07638 Eigenvalues --- 0.07654 0.07836 0.07926 0.08963 0.09727 Eigenvalues --- 0.09888 0.10068 0.10217 0.10533 0.10928 Eigenvalues --- 0.11632 0.12637 0.13083 0.14663 0.14727 Eigenvalues --- 0.14859 0.16000 0.16001 0.16276 0.19568 Eigenvalues --- 0.19893 0.22168 0.22520 0.24497 0.24992 Eigenvalues --- 0.26852 0.28395 0.28951 0.29082 0.29700 Eigenvalues --- 0.30944 0.31402 0.31599 0.31808 0.31923 Eigenvalues --- 0.32063 0.32249 0.32341 0.32350 0.32363 Eigenvalues --- 0.32374 0.32377 0.32411 0.32429 0.32434 Eigenvalues --- 0.32447 0.32495 0.32501 0.32706 0.32953 Eigenvalues --- 0.34311 0.34336 0.38400 0.42385 0.44006 Eigenvalues --- 0.45396 0.477531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03857153D-03 EMin= 3.88548942D-03 Quartic linear search produced a step of 0.06292. Iteration 1 RMS(Cart)= 0.03869097 RMS(Int)= 0.00068011 Iteration 2 RMS(Cart)= 0.00091989 RMS(Int)= 0.00013610 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00013610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84506 -0.00006 0.00044 0.00377 0.00431 2.84937 R2 2.86922 -0.00062 -0.00006 -0.00361 -0.00373 2.86549 R3 2.89027 -0.00188 0.00102 -0.00170 -0.00071 2.88956 R4 2.05908 0.00003 -0.00021 -0.00066 -0.00087 2.05821 R5 2.86741 -0.00023 -0.00003 -0.00256 -0.00264 2.86477 R6 2.88802 -0.00174 0.00114 -0.00112 0.00003 2.88805 R7 2.05805 -0.00004 -0.00025 -0.00095 -0.00120 2.05685 R8 2.87589 -0.00142 0.00117 0.00026 0.00145 2.87735 R9 2.88150 -0.00268 0.00062 -0.00598 -0.00538 2.87612 R10 2.94642 -0.00152 0.00129 0.00010 0.00141 2.94782 R11 2.06625 0.00125 -0.00076 0.00104 0.00028 2.06653 R12 2.06771 0.00088 -0.00072 0.00005 -0.00067 2.06704 R13 2.94656 -0.00125 0.00148 0.00238 0.00387 2.95043 R14 2.06580 0.00106 -0.00076 0.00045 -0.00031 2.06549 R15 2.07032 0.00077 -0.00072 -0.00023 -0.00095 2.06938 R16 2.94379 -0.00026 0.00037 0.00207 0.00243 2.94623 R17 2.06530 0.00067 -0.00076 -0.00068 -0.00143 2.06387 R18 2.05916 0.00074 -0.00048 -0.00012 -0.00061 2.05856 R19 2.95003 -0.00112 0.00139 0.00171 0.00309 2.95312 R20 2.06491 0.00092 -0.00078 -0.00001 -0.00078 2.06412 R21 2.06538 0.00106 -0.00072 0.00057 -0.00015 2.06522 R22 2.07053 0.00075 -0.00068 -0.00016 -0.00084 2.06969 R23 2.06687 0.00101 -0.00073 0.00042 -0.00031 2.06657 R24 2.71231 0.00129 0.00006 0.00385 0.00392 2.71622 R25 2.08003 0.00065 -0.00070 -0.00049 -0.00120 2.07884 R26 2.65068 0.00010 -0.00074 -0.00132 -0.00205 2.64863 R27 2.65659 0.00065 -0.00048 0.00052 0.00005 2.65664 R28 2.07144 0.00142 -0.00063 0.00190 0.00127 2.07271 R29 2.07456 0.00110 -0.00073 0.00070 -0.00004 2.07452 R30 2.68640 -0.00070 0.00028 -0.00039 -0.00011 2.68629 R31 2.07774 0.00067 -0.00042 0.00039 -0.00003 2.07771 R32 2.05986 0.00138 -0.00081 0.00119 0.00038 2.06024 R33 2.06987 0.00080 -0.00052 0.00039 -0.00014 2.06973 A1 2.04745 -0.00004 0.00010 0.00252 0.00263 2.05009 A2 2.06530 -0.00016 -0.00077 -0.00467 -0.00555 2.05975 A3 1.89593 -0.00009 0.00039 0.00125 0.00151 1.89744 A4 2.11656 -0.00012 -0.00093 -0.00692 -0.00787 2.10869 A5 2.05884 0.00023 0.00078 0.00488 0.00579 2.06463 A6 2.02683 -0.00022 -0.00044 -0.00439 -0.00481 2.02203 A7 2.07321 0.00002 -0.00049 -0.00158 -0.00215 2.07106 A8 1.89872 0.00017 0.00012 0.00125 0.00125 1.89996 A9 2.11247 -0.00018 -0.00075 -0.00513 -0.00592 2.10656 A10 2.06712 0.00020 0.00100 0.00658 0.00770 2.07482 A11 1.91459 0.00016 0.00004 0.00041 0.00023 1.91483 A12 2.07162 -0.00005 -0.00040 -0.00347 -0.00396 2.06766 A13 2.10536 0.00008 -0.00001 0.00032 0.00028 2.10564 A14 1.91545 0.00019 0.00012 0.00274 0.00262 1.91806 A15 2.14137 -0.00028 0.00007 -0.00120 -0.00083 2.14054 A16 1.85972 -0.00035 -0.00018 -0.00392 -0.00464 1.85508 A17 1.91593 0.00020 -0.00006 -0.00040 -0.00032 1.91561 A18 1.94102 0.00004 0.00031 0.00222 0.00272 1.94374 A19 1.95077 -0.00029 0.00025 -0.00192 -0.00152 1.94926 A20 1.94996 0.00016 0.00038 0.00101 0.00156 1.95151 A21 1.84774 0.00026 -0.00069 0.00307 0.00229 1.85003 A22 1.86342 -0.00040 -0.00029 -0.00433 -0.00519 1.85824 A23 1.92503 0.00024 0.00023 0.00237 0.00275 1.92777 A24 1.94126 -0.00002 0.00026 -0.00038 0.00007 1.94132 A25 1.94110 -0.00027 0.00025 -0.00168 -0.00126 1.93984 A26 1.94053 0.00021 0.00010 0.00053 0.00080 1.94133 A27 1.85381 0.00024 -0.00053 0.00355 0.00292 1.85673 A28 1.88909 0.00031 -0.00018 0.00137 0.00060 1.88969 A29 1.96120 -0.00018 0.00098 -0.00256 -0.00141 1.95979 A30 1.93649 -0.00059 -0.00004 -0.00309 -0.00298 1.93351 A31 1.94305 -0.00020 0.00072 0.00067 0.00156 1.94461 A32 1.87662 0.00039 -0.00114 0.00202 0.00107 1.87769 A33 1.85596 0.00028 -0.00040 0.00171 0.00122 1.85718 A34 1.88155 0.00035 -0.00019 -0.00067 -0.00143 1.88012 A35 1.94243 -0.00022 0.00046 -0.00194 -0.00132 1.94111 A36 1.92551 -0.00013 -0.00009 0.00081 0.00090 1.92641 A37 1.94270 -0.00023 0.00046 -0.00236 -0.00174 1.94096 A38 1.92540 -0.00018 -0.00012 0.00050 0.00056 1.92596 A39 1.84684 0.00040 -0.00051 0.00373 0.00312 1.84996 A40 1.86623 -0.00011 -0.00030 -0.00302 -0.00393 1.86229 A41 1.94035 -0.00003 0.00022 0.00098 0.00139 1.94175 A42 1.92041 0.00013 0.00008 0.00062 0.00087 1.92128 A43 1.94202 -0.00002 0.00028 -0.00050 -0.00003 1.94199 A44 1.94373 -0.00027 0.00037 -0.00111 -0.00056 1.94316 A45 1.85229 0.00029 -0.00062 0.00308 0.00236 1.85464 A46 1.85595 -0.00029 0.00015 -0.00401 -0.00437 1.85159 A47 1.89178 -0.00068 0.00044 -0.00653 -0.00590 1.88588 A48 1.93699 -0.00009 0.00064 -0.00083 -0.00004 1.93695 A49 1.97136 0.00067 -0.00064 0.00499 0.00447 1.97583 A50 1.93164 0.00022 0.00005 0.00424 0.00441 1.93605 A51 1.87657 0.00015 -0.00058 0.00183 0.00112 1.87769 A52 2.01772 0.00039 -0.00109 -0.00072 -0.00182 2.01590 A53 1.99993 0.00050 -0.00095 0.00448 0.00353 2.00346 A54 1.93124 0.00039 -0.00018 0.00214 0.00195 1.93319 A55 1.83978 -0.00011 0.00058 0.00057 0.00115 1.84093 A56 1.83593 -0.00019 0.00052 0.00103 0.00154 1.83747 A57 1.93204 -0.00037 0.00041 -0.00316 -0.00275 1.92928 A58 1.92637 -0.00023 -0.00041 -0.00551 -0.00592 1.92045 A59 1.97548 0.00031 -0.00090 -0.00134 -0.00224 1.97324 A60 1.94351 -0.00051 0.00035 -0.00175 -0.00140 1.94211 A61 1.87273 -0.00077 0.00096 -0.00093 0.00003 1.87276 A62 1.95211 -0.00031 0.00037 -0.00041 -0.00005 1.95207 A63 1.89795 0.00058 -0.00057 0.00109 0.00052 1.89847 A64 1.89367 0.00039 -0.00049 0.00015 -0.00033 1.89333 A65 1.90285 0.00067 -0.00065 0.00198 0.00133 1.90417 D1 -2.88888 0.00018 0.00072 0.00283 0.00321 -2.88567 D2 -0.25326 0.00022 0.00115 0.00597 0.00695 -0.24631 D3 -0.24648 0.00031 0.00117 0.00989 0.01086 -0.23562 D4 2.38913 0.00036 0.00161 0.01303 0.01460 2.40373 D5 0.05661 0.00004 0.00008 -0.00166 -0.00158 0.05503 D6 2.64335 -0.00033 -0.00037 -0.00875 -0.00894 2.63441 D7 -2.41468 -0.00009 -0.00062 -0.00291 -0.00356 -2.41824 D8 0.17205 -0.00046 -0.00107 -0.01000 -0.01091 0.16114 D9 -1.12905 0.00015 0.00161 0.03578 0.03745 -1.09160 D10 0.99390 0.00004 0.00189 0.03381 0.03572 1.02962 D11 3.04079 0.00046 0.00130 0.03860 0.04002 3.08081 D12 0.01323 0.00016 0.00169 0.03545 0.03711 0.05034 D13 2.13618 0.00005 0.00196 0.03348 0.03537 2.17155 D14 -2.10012 0.00047 0.00138 0.03827 0.03968 -2.06044 D15 2.50987 0.00013 0.00161 0.03152 0.03308 2.54295 D16 -1.65037 0.00002 0.00189 0.02956 0.03134 -1.61903 D17 0.39652 0.00044 0.00130 0.03435 0.03565 0.43217 D18 2.68736 0.00013 0.00043 0.00415 0.00473 2.69210 D19 0.04188 0.00025 0.00008 0.00095 0.00103 0.04291 D20 0.20293 -0.00022 -0.00051 -0.00244 -0.00280 0.20013 D21 -2.44256 -0.00011 -0.00086 -0.00563 -0.00651 -2.44907 D22 -1.14603 0.00012 0.00201 0.03490 0.03696 -1.10908 D23 3.02604 0.00056 0.00175 0.03822 0.04009 3.06613 D24 0.97383 0.00012 0.00210 0.03256 0.03467 1.00850 D25 -0.00433 -0.00006 0.00187 0.03282 0.03465 0.03031 D26 -2.11544 0.00037 0.00161 0.03614 0.03777 -2.07767 D27 2.11553 -0.00007 0.00196 0.03048 0.03236 2.14789 D28 2.49970 0.00013 0.00202 0.03422 0.03619 2.53589 D29 0.38859 0.00056 0.00176 0.03754 0.03932 0.42791 D30 -1.66363 0.00012 0.00211 0.03188 0.03391 -1.62972 D31 -0.10261 -0.00020 -0.00180 -0.03269 -0.03448 -0.13709 D32 2.01275 -0.00064 -0.00165 -0.03758 -0.03925 1.97350 D33 -2.23152 -0.00018 -0.00234 -0.03272 -0.03500 -2.26652 D34 1.04004 0.00006 -0.00156 -0.02924 -0.03082 1.00922 D35 -3.12778 -0.00039 -0.00140 -0.03413 -0.03560 3.11981 D36 -1.08886 0.00007 -0.00210 -0.02927 -0.03134 -1.12020 D37 -2.66291 0.00009 -0.00116 -0.02443 -0.02560 -2.68851 D38 -0.54754 -0.00036 -0.00100 -0.02932 -0.03037 -0.57792 D39 1.49137 0.00010 -0.00170 -0.02446 -0.02612 1.46525 D40 1.07693 -0.00004 -0.00177 -0.03022 -0.03204 1.04489 D41 -3.08194 0.00021 -0.00221 -0.03018 -0.03243 -3.11437 D42 -1.02495 -0.00007 -0.00228 -0.03241 -0.03467 -1.05962 D43 -0.06162 -0.00029 -0.00199 -0.03407 -0.03605 -0.09767 D44 2.06269 -0.00003 -0.00243 -0.03403 -0.03644 2.02626 D45 -2.16351 -0.00032 -0.00250 -0.03626 -0.03867 -2.20218 D46 -2.69492 -0.00030 -0.00232 -0.03789 -0.04025 -2.73516 D47 -0.57060 -0.00004 -0.00275 -0.03785 -0.04063 -0.61124 D48 1.48639 -0.00033 -0.00282 -0.04008 -0.04287 1.44352 D49 0.10916 0.00030 0.00281 0.05405 0.05683 0.16599 D50 -2.02591 0.00049 0.00208 0.05865 0.06076 -1.96515 D51 2.21265 0.00022 0.00249 0.05473 0.05715 2.26980 D52 -1.98382 0.00044 0.00286 0.05812 0.06100 -1.92282 D53 2.16429 0.00063 0.00212 0.06271 0.06493 2.22922 D54 0.11966 0.00036 0.00253 0.05879 0.06132 0.18099 D55 2.23240 0.00021 0.00331 0.05483 0.05807 2.29047 D56 0.09732 0.00040 0.00258 0.05943 0.06200 0.15932 D57 -1.94730 0.00013 0.00298 0.05550 0.05839 -1.88891 D58 -0.03362 -0.00011 -0.00309 -0.05375 -0.05680 -0.09043 D59 2.11919 -0.00026 -0.00168 -0.05363 -0.05534 2.06385 D60 -2.08875 -0.00043 -0.00156 -0.05527 -0.05675 -2.14551 D61 2.06721 -0.00023 -0.00285 -0.05454 -0.05742 2.00979 D62 -2.06316 -0.00038 -0.00143 -0.05443 -0.05596 -2.11912 D63 0.01208 -0.00055 -0.00132 -0.05606 -0.05737 -0.04529 D64 -2.15395 0.00004 -0.00328 -0.05084 -0.05405 -2.20800 D65 -0.00113 -0.00011 -0.00187 -0.05072 -0.05259 -0.05372 D66 2.07411 -0.00028 -0.00175 -0.05235 -0.05400 2.02011 D67 0.05818 0.00026 0.00312 0.05397 0.05710 0.11527 D68 -2.01461 0.00090 0.00284 0.06173 0.06461 -1.95000 D69 2.16351 0.00009 0.00401 0.05291 0.05686 2.22037 D70 -2.10556 0.00040 0.00155 0.05581 0.05743 -2.04813 D71 2.10484 0.00104 0.00128 0.06357 0.06494 2.16977 D72 -0.00023 0.00023 0.00244 0.05475 0.05719 0.05696 D73 2.15126 -0.00005 0.00231 0.05220 0.05448 2.20574 D74 0.07847 0.00059 0.00203 0.05996 0.06199 0.14046 D75 -2.02659 -0.00022 0.00320 0.05113 0.05424 -1.97236 D76 -0.07591 -0.00030 -0.00279 -0.05538 -0.05814 -0.13404 D77 -2.19780 -0.00018 -0.00303 -0.05434 -0.05730 -2.25511 D78 2.02258 -0.00036 -0.00267 -0.05717 -0.05987 1.96271 D79 2.05901 -0.00049 -0.00206 -0.05972 -0.06181 1.99719 D80 -0.06289 -0.00037 -0.00230 -0.05868 -0.06098 -0.12387 D81 -2.12569 -0.00055 -0.00194 -0.06151 -0.06355 -2.18924 D82 -2.17946 -0.00024 -0.00249 -0.05625 -0.05868 -2.23814 D83 1.98183 -0.00013 -0.00273 -0.05521 -0.05784 1.92399 D84 -0.08097 -0.00031 -0.00236 -0.05804 -0.06041 -0.14138 D85 2.68629 -0.00005 0.00207 -0.00100 0.00129 2.68758 D86 -1.54503 -0.00045 0.00216 -0.00725 -0.00530 -1.55034 D87 0.59115 0.00036 0.00138 0.00259 0.00398 0.59512 D88 1.35665 0.00014 -0.00319 -0.00745 -0.01063 1.34602 D89 -0.71528 -0.00024 -0.00307 -0.01339 -0.01647 -0.73174 D90 -2.79795 -0.00011 -0.00283 -0.00828 -0.01111 -2.80906 D91 1.22905 -0.00016 -0.00192 -0.00048 -0.00241 1.22665 D92 -2.92928 0.00049 -0.00236 0.00563 0.00328 -2.92600 D93 -0.84844 -0.00008 -0.00233 -0.00198 -0.00430 -0.85274 D94 1.13364 -0.00031 -0.00198 -0.02404 -0.02602 1.10762 D95 -3.07448 -0.00037 -0.00188 -0.02430 -0.02618 -3.10066 D96 -0.98847 -0.00023 -0.00186 -0.02270 -0.02456 -1.01303 Item Value Threshold Converged? Maximum Force 0.002682 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.138778 0.001800 NO RMS Displacement 0.038752 0.001200 NO Predicted change in Energy=-6.096046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196359 -1.027806 1.619296 2 6 0 1.832634 -0.351032 0.431583 3 6 0 0.383056 -0.789262 0.361931 4 6 0 0.005055 -2.123835 -0.266096 5 6 0 1.885309 1.175466 0.483557 6 6 0 0.404254 1.669545 0.488654 7 6 0 0.781666 -3.217619 0.530059 8 6 0 1.423039 -2.531536 1.779077 9 6 0 -0.524840 0.430975 0.305770 10 8 0 -1.210063 0.418580 -0.957690 11 6 0 -2.445812 1.079539 -0.980499 12 8 0 -2.363296 2.481863 -1.035640 13 6 0 -1.893150 2.963119 -2.287870 14 1 0 1.025166 -0.433389 2.515746 15 1 0 2.601805 -0.884959 -0.123388 16 1 0 -1.076907 -2.269224 -0.202112 17 1 0 0.249752 -2.146262 -1.331969 18 1 0 2.429082 1.568474 -0.379304 19 1 0 2.422553 1.523675 1.371978 20 1 0 0.155701 2.224015 1.396167 21 1 0 0.219450 2.345560 -0.345321 22 1 0 1.541762 -3.694865 -0.092503 23 1 0 0.102921 -4.015566 0.841420 24 1 0 2.490006 -2.766127 1.857094 25 1 0 0.963331 -2.884096 2.706593 26 1 0 -1.287312 0.391375 1.097749 27 1 0 -3.021369 0.859325 -0.073151 28 1 0 -2.970374 0.689591 -1.862495 29 1 0 -2.588099 2.706462 -3.100287 30 1 0 -1.825929 4.048730 -2.213474 31 1 0 -0.905654 2.558983 -2.535074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507823 0.000000 3 C 1.516354 1.515972 0.000000 4 C 2.484993 2.640006 1.522626 0.000000 5 C 2.572735 1.528291 2.476230 3.870753 0.000000 6 C 3.030097 2.475128 2.462162 3.888283 1.561302 7 C 2.480662 3.054758 2.466591 1.559920 4.529833 8 C 1.529090 2.595786 2.474951 2.521831 3.953976 9 C 2.610732 2.486976 1.521975 2.671118 2.528774 10 O 3.811004 3.432256 2.395477 2.901497 3.497342 11 C 4.946235 4.727114 3.646510 4.096184 4.572884 12 O 5.660177 5.271040 4.493987 5.235813 4.697369 13 C 6.382671 5.679832 5.126688 5.793777 5.015303 14 H 1.089157 2.236632 2.275493 3.411288 2.730944 15 H 2.243352 1.088437 2.273223 2.880676 2.264310 16 H 3.166446 3.542097 2.154048 1.093560 4.594644 17 H 3.294992 2.972958 2.174515 1.093830 4.123719 18 H 3.500668 2.167440 3.208516 4.418357 1.093011 19 H 2.841615 2.178733 3.244907 4.672464 1.095067 20 H 3.421564 3.220776 3.193928 4.657212 2.218976 21 H 4.024136 3.236905 3.217776 4.475236 2.198010 22 H 3.187908 3.397129 3.160955 2.204481 4.916299 23 H 3.275272 4.072921 3.273747 2.194269 5.500163 24 H 2.179869 2.880435 3.253113 3.330985 4.217632 25 H 2.163869 3.513939 3.197262 3.214525 4.719319 26 H 2.907698 3.275516 2.173813 3.139517 3.325290 27 H 4.920861 5.028028 3.807525 4.253905 4.948268 28 H 5.695084 5.423520 4.287257 4.395115 5.414581 29 H 7.109243 6.431582 5.747591 6.171617 5.932897 30 H 7.042412 6.303913 5.909188 6.726466 5.413216 31 H 5.877270 4.976692 4.611308 5.282655 4.337710 6 7 8 9 10 6 C 0.000000 7 C 4.901890 0.000000 8 C 4.511341 1.562726 0.000000 9 C 1.559077 3.881945 3.839445 0.000000 10 O 2.502568 4.404806 4.808981 1.437363 0.000000 11 C 3.260275 5.582470 5.968511 2.401094 1.401593 12 O 3.262310 6.695244 6.884267 3.063567 2.364987 13 C 3.828901 7.300471 7.597921 3.874402 2.951384 14 H 2.986129 3.428437 2.259028 2.834368 4.217447 15 H 3.424809 3.030050 2.778503 3.419323 4.114075 16 H 4.264375 2.211294 3.200570 2.802462 2.795159 17 H 4.230712 2.213117 3.347184 3.150291 2.974821 18 H 2.205333 5.142723 4.741394 3.238656 3.860073 19 H 2.207956 5.087357 4.196367 3.319325 4.454715 20 H 1.092152 5.545571 4.936399 2.206150 3.265816 21 H 1.089341 5.659623 5.454151 2.154884 2.476238 22 H 5.514396 1.092288 2.206862 4.631632 5.024093 23 H 5.704011 1.092869 2.196420 4.522470 4.962094 24 H 5.089026 2.209817 1.095234 4.660190 5.635235 25 H 5.095828 2.209420 1.093579 4.355261 5.390573 26 H 2.205926 4.198545 4.043961 1.100073 2.057070 27 H 3.564684 5.607888 5.889096 2.561195 2.063370 28 H 4.228040 5.921859 6.552769 3.278550 1.997702 29 H 4.786425 7.722011 8.205732 4.586512 3.424049 30 H 4.235060 8.193067 8.354409 4.596474 3.890280 31 H 3.413193 6.753608 7.067396 3.569850 2.676216 11 12 13 14 15 11 C 0.000000 12 O 1.405831 0.000000 13 C 2.358501 1.421522 0.000000 14 H 5.153675 5.709003 6.567158 0.000000 15 H 5.483825 6.067943 6.300580 3.107207 0.000000 16 H 3.700540 4.992233 5.691577 3.895607 3.931324 17 H 4.218459 5.323098 5.622415 4.282536 2.929796 18 H 4.936100 4.922595 4.926393 3.789426 2.472784 19 H 5.425161 5.442343 5.838816 2.662892 2.840734 20 H 3.704893 3.510772 4.279742 3.011847 4.237711 21 H 3.018258 2.676882 2.935635 4.069084 4.020090 22 H 6.283646 7.368239 7.806856 4.207975 3.003368 23 H 5.981265 7.198761 7.904353 4.060283 4.120192 24 H 6.870472 7.711281 8.319678 2.832181 2.733789 25 H 6.397445 7.339228 8.203296 2.458904 3.832745 26 H 2.476853 3.174780 4.294569 2.835226 4.271468 27 H 1.096831 1.998018 3.256349 4.974731 5.887711 28 H 1.097790 2.065059 2.551525 6.032779 6.045898 29 H 2.675934 2.088958 1.099476 7.379307 6.978204 30 H 3.274229 2.032518 1.090232 7.112219 6.950869 31 H 2.641504 2.092599 1.095255 6.180060 5.475330 16 17 18 19 20 16 H 0.000000 17 H 1.746918 0.000000 18 H 5.201085 4.410931 0.000000 19 H 5.395374 5.049835 1.751867 0.000000 20 H 4.925750 5.152756 2.958089 2.372694 0.000000 21 H 4.795548 4.599006 2.342539 2.911747 1.746888 22 H 2.983604 2.367221 5.345309 5.491235 6.258629 23 H 2.351737 2.870449 6.171119 6.028713 6.264416 24 H 4.148507 3.946276 4.877905 4.317672 5.528377 25 H 3.605718 4.166962 5.612180 4.831043 5.335005 26 H 2.968618 3.834801 4.168792 3.888496 2.351576 27 H 3.685835 4.617186 5.504910 5.671511 3.757000 28 H 3.885444 4.323510 5.668017 6.343592 4.769243 29 H 5.953198 5.893155 5.819869 6.819587 5.289545 30 H 6.672567 6.592680 5.255565 6.105814 4.503993 31 H 5.365037 4.992170 4.092544 5.235826 4.085747 21 22 23 24 25 21 H 0.000000 22 H 6.188631 0.000000 23 H 6.471929 1.745086 0.000000 24 H 6.011273 2.358527 2.879387 0.000000 25 H 6.100561 2.971004 2.345080 1.751086 0.000000 26 H 2.858605 5.110549 4.628130 4.981422 4.287480 27 H 3.575735 6.446951 5.861927 6.873500 6.133352 28 H 3.901157 6.535724 6.236570 7.456077 7.008697 29 H 3.949989 8.190207 8.244046 8.961697 8.808339 30 H 3.251824 8.706499 8.836612 9.035436 8.947128 31 H 2.471118 7.146091 7.459399 7.692753 7.784297 26 27 28 29 30 26 H 0.000000 27 H 2.144047 0.000000 28 H 3.418285 1.798099 0.000000 29 H 4.967411 3.572560 2.397087 0.000000 30 H 4.962917 4.022731 3.566056 1.780176 0.000000 31 H 4.247539 3.664171 2.865320 1.780966 1.780359 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.177230 0.649186 -0.621611 2 6 0 -1.525800 1.171119 0.634078 3 6 0 -1.044214 -0.128335 0.019531 4 6 0 -1.562968 -1.466496 0.528066 5 6 0 -0.452442 2.240314 0.433085 6 6 0 0.700854 1.563681 -0.372980 7 6 0 -3.113901 -1.424593 0.366198 8 6 0 -3.471223 -0.150247 -0.464751 9 6 0 0.362361 0.050301 -0.533682 10 8 0 1.244799 -0.809217 0.206957 11 6 0 2.401317 -1.216242 -0.472205 12 8 0 3.411883 -0.242169 -0.551573 13 6 0 4.035104 0.016758 0.699537 14 1 0 -2.020979 1.202197 -1.546829 15 1 0 -2.099217 1.169307 1.559219 16 1 0 -1.118028 -2.279936 -0.051776 17 1 0 -1.267254 -1.639872 1.566795 18 1 0 -0.095366 2.609187 1.398021 19 1 0 -0.852790 3.108693 -0.100592 20 1 0 0.864479 2.040809 -1.341675 21 1 0 1.643704 1.634370 0.168038 22 1 0 -3.612667 -1.415401 1.337918 23 1 0 -3.467504 -2.323310 -0.145306 24 1 0 -4.246742 0.442993 0.031408 25 1 0 -3.870362 -0.415265 -1.447792 26 1 0 0.411705 -0.253382 -1.589856 27 1 0 2.169877 -1.477999 -1.511896 28 1 0 2.761505 -2.101858 0.067324 29 1 0 4.555541 -0.874712 1.078053 30 1 0 4.766980 0.808800 0.539437 31 1 0 3.312518 0.343792 1.454853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6669202 0.4690962 0.4021685 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 285 basis functions, 490 primitive gaussians, 285 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 860.6404604904 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 285 RedAO= T NBF= 285 NBsUse= 285 1.00D-06 NBFU= 285 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) = -580.428268518 A.U. after 10 cycles Convg = 0.9649D-08 -V/T = 2.0095 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 0.000372331 -0.002007681 -0.000592193 2 6 -0.000657799 0.001564559 0.000546588 3 6 -0.001324602 0.000042113 -0.000940895 4 6 0.002277488 0.000788262 0.001870723 5 6 -0.002076804 -0.002143647 0.000623389 6 6 0.000888434 -0.002011377 -0.002258519 7 6 -0.001345059 0.002586209 0.001313719 8 6 -0.000612967 0.001912442 -0.002240918 9 6 0.002501731 -0.000625315 0.000391000 10 8 0.000966327 -0.000030707 -0.000718589 11 6 0.000097775 -0.000336443 0.000322954 12 8 0.000791382 0.000772784 -0.000683833 13 6 -0.000367966 -0.000299653 -0.000003169 14 1 0.000447515 0.000066537 0.000348027 15 1 0.000550238 0.000055037 0.000196228 16 1 -0.001231083 -0.000214304 0.001553109 17 1 -0.000056492 -0.000263204 -0.000964708 18 1 -0.000362662 -0.000141521 -0.001774175 19 1 0.000637208 0.000588534 0.000605857 20 1 0.000038667 -0.000797078 0.001856235 21 1 -0.000013394 0.001505829 0.000107873 22 1 0.001574077 0.000956469 -0.000885360 23 1 -0.000176613 -0.001336777 -0.000090626 24 1 0.000836687 -0.000649884 0.000324342 25 1 -0.001778629 0.000031237 0.000484388 26 1 -0.000952542 0.000053167 0.000351580 27 1 -0.000662428 0.000117621 0.000973272 28 1 -0.000340054 -0.000441479 -0.001131609 29 1 -0.000539295 -0.000469659 -0.000310192 30 1 -0.000272003 0.001215719 0.000648676 31 1 0.000790531 -0.000487791 0.000076825 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586209 RMS 0.001052840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002255289 RMS 0.000565292 Search for a local minimum. Step number 4 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.06D-03 DEPred=-6.10D-04 R= 1.75D+00 SS= 1.41D+00 RLast= 4.16D-01 DXNew= 1.4270D+00 1.2492D+00 Trust test= 1.75D+00 RLast= 4.16D-01 DXMaxT set to 1.25D+00 Eigenvalues --- -0.27454 0.00005 0.00537 0.01174 0.01261 Eigenvalues --- 0.01427 0.01547 0.01681 0.01862 0.01903 Eigenvalues --- 0.02065 0.02532 0.02910 0.03156 0.03676 Eigenvalues --- 0.04093 0.04254 0.04659 0.05066 0.05126 Eigenvalues --- 0.05539 0.05564 0.05689 0.06071 0.06491 Eigenvalues --- 0.07056 0.07532 0.07561 0.07566 0.07602 Eigenvalues --- 0.07632 0.07784 0.07823 0.08932 0.09176 Eigenvalues --- 0.09755 0.10068 0.10136 0.10531 0.10900 Eigenvalues --- 0.11387 0.11897 0.12670 0.14629 0.14751 Eigenvalues --- 0.14848 0.15935 0.16000 0.16077 0.18200 Eigenvalues --- 0.19531 0.21160 0.22498 0.23700 0.24933 Eigenvalues --- 0.26182 0.27929 0.28742 0.28981 0.29378 Eigenvalues --- 0.29963 0.31394 0.31561 0.31759 0.31897 Eigenvalues --- 0.31973 0.32196 0.32337 0.32349 0.32353 Eigenvalues --- 0.32363 0.32374 0.32391 0.32409 0.32433 Eigenvalues --- 0.32447 0.32469 0.32495 0.32605 0.32768 Eigenvalues --- 0.33970 0.34336 0.34378 0.41430 0.43813 Eigenvalues --- 0.45326 0.477151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 2 is 5.15D-05 Eigenvector: D68 D53 D71 D81 D56 1 0.15925 0.15856 0.15623 -0.15344 0.15012 D52 D79 D54 D74 D50 1 0.14996 -0.14962 0.14782 0.14708 0.14688 Use linear search instead of GDIIS. RFO step: Lambda=-2.74552428D-01 EMin=-2.74535823D-01 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -1.00D+00 in eigenvector direction. Step.Grad= -2.13D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.21884284 RMS(Int)= 0.01150843 Iteration 2 RMS(Cart)= 0.02327029 RMS(Int)= 0.00355584 Iteration 3 RMS(Cart)= 0.00015844 RMS(Int)= 0.00355482 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00355482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84937 -0.00014 0.00000 -0.04930 -0.04899 2.80038 R2 2.86549 -0.00030 0.00000 0.10386 0.10560 2.97109 R3 2.88956 -0.00226 0.00000 -0.06387 -0.06483 2.82474 R4 2.05821 0.00025 0.00000 0.04426 0.04426 2.10247 R5 2.86477 -0.00035 0.00000 -0.00144 -0.00521 2.85956 R6 2.88805 -0.00217 0.00000 -0.08067 -0.07739 2.81066 R7 2.05685 0.00026 0.00000 0.05830 0.05830 2.11515 R8 2.87735 -0.00209 0.00000 -0.12751 -0.12702 2.75032 R9 2.87612 -0.00194 0.00000 0.16281 0.15913 3.03525 R10 2.94782 -0.00182 0.00000 -0.07362 -0.07250 2.87532 R11 2.06653 0.00134 0.00000 0.01650 0.01650 2.08303 R12 2.06704 0.00093 0.00000 0.01217 0.01217 2.07921 R13 2.95043 -0.00158 0.00000 -0.08493 -0.08171 2.86872 R14 2.06549 0.00117 0.00000 0.02198 0.02198 2.08747 R15 2.06938 0.00099 0.00000 0.04529 0.04529 2.11467 R16 2.94623 -0.00108 0.00000 -0.17739 -0.17925 2.76698 R17 2.06387 0.00113 0.00000 0.09203 0.09203 2.15590 R18 2.05856 0.00085 0.00000 0.01970 0.01970 2.07825 R19 2.95312 -0.00179 0.00000 -0.14716 -0.14691 2.80621 R20 2.06412 0.00118 0.00000 0.05252 0.05252 2.11665 R21 2.06522 0.00106 0.00000 -0.00068 -0.00068 2.06454 R22 2.06969 0.00098 0.00000 0.04507 0.04507 2.11477 R23 2.06657 0.00115 0.00000 0.02714 0.02714 2.09371 R24 2.71622 0.00051 0.00000 -0.13403 -0.13403 2.58220 R25 2.07884 0.00091 0.00000 0.05253 0.05253 2.13137 R26 2.64863 0.00048 0.00000 0.07023 0.07023 2.71886 R27 2.65664 0.00076 0.00000 0.02169 0.02169 2.67832 R28 2.07271 0.00113 0.00000 -0.06050 -0.06050 2.01221 R29 2.07452 0.00123 0.00000 0.02521 0.02521 2.09973 R30 2.68629 -0.00051 0.00000 0.03192 0.03192 2.71821 R31 2.07771 0.00068 0.00000 0.00261 0.00261 2.08032 R32 2.06024 0.00124 0.00000 -0.02937 -0.02937 2.03087 R33 2.06973 0.00088 0.00000 0.01410 0.01410 2.08383 A1 2.05009 0.00004 0.00000 0.01298 0.01740 2.06749 A2 2.05975 0.00001 0.00000 0.06674 0.06312 2.12287 A3 1.89744 -0.00003 0.00000 -0.00212 -0.00465 1.89279 A4 2.10869 0.00005 0.00000 0.07392 0.07687 2.18556 A5 2.06463 -0.00003 0.00000 -0.08816 -0.08793 1.97670 A6 2.02203 0.00005 0.00000 0.08444 0.08702 2.10904 A7 2.07106 -0.00003 0.00000 0.00113 -0.00355 2.06751 A8 1.89996 -0.00011 0.00000 -0.07648 -0.07501 1.82495 A9 2.10656 0.00012 0.00000 0.10060 0.09339 2.19994 A10 2.07482 -0.00001 0.00000 -0.08580 -0.08260 1.99222 A11 1.91483 -0.00026 0.00000 -0.09935 -0.09877 1.81605 A12 2.06766 0.00010 0.00000 0.05478 0.04982 2.11748 A13 2.10564 -0.00007 0.00000 -0.03070 -0.02991 2.07573 A14 1.91806 -0.00008 0.00000 -0.06987 -0.06953 1.84854 A15 2.14054 0.00017 0.00000 0.10555 0.10440 2.24493 A16 1.85508 0.00005 0.00000 0.10246 0.10397 1.95905 A17 1.91561 0.00004 0.00000 -0.03980 -0.04223 1.87338 A18 1.94374 -0.00005 0.00000 -0.02018 -0.01876 1.92497 A19 1.94926 -0.00031 0.00000 0.00549 0.00566 1.95491 A20 1.95151 -0.00007 0.00000 -0.06313 -0.06366 1.88785 A21 1.85003 0.00033 0.00000 0.01208 0.01143 1.86146 A22 1.85824 0.00022 0.00000 0.16021 0.16135 2.01959 A23 1.92777 -0.00001 0.00000 -0.06667 -0.07083 1.85694 A24 1.94132 -0.00017 0.00000 -0.03057 -0.02810 1.91323 A25 1.93984 -0.00036 0.00000 -0.01395 -0.00925 1.93059 A26 1.94133 -0.00003 0.00000 -0.06054 -0.06475 1.87658 A27 1.85673 0.00032 0.00000 0.00686 0.00436 1.86109 A28 1.88969 -0.00004 0.00000 -0.09384 -0.09659 1.79310 A29 1.95979 -0.00009 0.00000 0.02371 0.01786 1.97764 A30 1.93351 -0.00015 0.00000 0.13886 0.13949 2.07300 A31 1.94461 -0.00027 0.00000 -0.04321 -0.04581 1.89880 A32 1.87769 0.00046 0.00000 0.02520 0.03168 1.90936 A33 1.85718 0.00012 0.00000 -0.04546 -0.04847 1.80871 A34 1.88012 0.00023 0.00000 -0.03276 -0.03176 1.84837 A35 1.94111 -0.00021 0.00000 -0.00011 -0.00118 1.93993 A36 1.92641 0.00000 0.00000 0.04387 0.04357 1.96998 A37 1.94096 -0.00024 0.00000 -0.00829 -0.00934 1.93162 A38 1.92596 -0.00004 0.00000 0.04941 0.04934 1.97530 A39 1.84996 0.00026 0.00000 -0.04960 -0.04892 1.80104 A40 1.86229 -0.00003 0.00000 0.03702 0.03587 1.89816 A41 1.94175 0.00007 0.00000 0.03002 0.03062 1.97237 A42 1.92128 0.00001 0.00000 -0.04210 -0.04189 1.87939 A43 1.94199 -0.00008 0.00000 -0.01967 -0.02089 1.92110 A44 1.94316 -0.00024 0.00000 0.00319 0.00440 1.94756 A45 1.85464 0.00027 0.00000 -0.00943 -0.00938 1.84527 A46 1.85159 -0.00001 0.00000 0.08468 0.08321 1.93479 A47 1.88588 -0.00023 0.00000 0.13730 0.14364 2.02952 A48 1.93695 -0.00001 0.00000 0.04264 0.04420 1.98115 A49 1.97583 -0.00003 0.00000 -0.19721 -0.20156 1.77428 A50 1.93605 0.00004 0.00000 -0.07159 -0.07666 1.85939 A51 1.87769 0.00022 0.00000 0.01209 -0.01101 1.86668 A52 2.01590 0.00089 0.00000 0.12090 0.12090 2.13680 A53 2.00346 0.00003 0.00000 -0.09964 -0.10261 1.90085 A54 1.93319 0.00030 0.00000 -0.04466 -0.04994 1.88325 A55 1.84093 -0.00021 0.00000 -0.03341 -0.03256 1.80837 A56 1.83747 -0.00025 0.00000 -0.03154 -0.03872 1.79875 A57 1.92928 -0.00004 0.00000 0.08611 0.08380 2.01308 A58 1.92045 0.00019 0.00000 0.13626 0.13418 2.05463 A59 1.97324 0.00089 0.00000 0.13435 0.13435 2.10759 A60 1.94211 -0.00029 0.00000 0.06154 0.06079 2.00289 A61 1.87276 -0.00080 0.00000 -0.00559 -0.00576 1.86700 A62 1.95207 -0.00023 0.00000 0.02254 0.02184 1.97391 A63 1.89847 0.00050 0.00000 -0.02433 -0.02456 1.87391 A64 1.89333 0.00030 0.00000 -0.01984 -0.02093 1.87241 A65 1.90417 0.00055 0.00000 -0.03723 -0.03732 1.86686 D1 -2.88567 -0.00024 0.00000 -0.13004 -0.13120 -3.01686 D2 -0.24631 -0.00023 0.00000 -0.15504 -0.15353 -0.39985 D3 -0.23562 -0.00019 0.00000 -0.17297 -0.17253 -0.40815 D4 2.40373 -0.00018 0.00000 -0.19796 -0.19487 2.20886 D5 0.05503 0.00000 0.00000 -0.00758 -0.00493 0.05010 D6 2.63441 0.00007 0.00000 0.12031 0.11924 2.75365 D7 -2.41824 0.00003 0.00000 0.05311 0.05691 -2.36133 D8 0.16114 0.00009 0.00000 0.18100 0.18108 0.34222 D9 -1.09160 0.00019 0.00000 0.00018 0.00234 -1.08925 D10 1.02962 0.00011 0.00000 0.01754 0.01993 1.04955 D11 3.08081 0.00049 0.00000 -0.00215 0.00007 3.08089 D12 0.05034 0.00012 0.00000 -0.01246 -0.01454 0.03580 D13 2.17155 0.00004 0.00000 0.00490 0.00306 2.17461 D14 -2.06044 0.00042 0.00000 -0.01479 -0.01680 -2.07725 D15 2.54295 0.00013 0.00000 -0.00132 -0.00041 2.54254 D16 -1.61903 0.00005 0.00000 0.01604 0.01718 -1.60184 D17 0.43217 0.00043 0.00000 -0.00365 -0.00268 0.42949 D18 2.69210 0.00015 0.00000 -0.01165 -0.00653 2.68557 D19 0.04291 0.00006 0.00000 -0.05193 -0.04616 -0.00325 D20 0.20013 0.00016 0.00000 0.11501 0.12261 0.32274 D21 -2.44907 0.00007 0.00000 0.07473 0.08299 -2.36608 D22 -1.10908 0.00009 0.00000 -0.01741 -0.01149 -1.12057 D23 3.06613 0.00039 0.00000 -0.06057 -0.05550 3.01062 D24 1.00850 0.00010 0.00000 -0.00744 -0.00392 1.00458 D25 0.03031 0.00004 0.00000 0.02532 0.02443 0.05474 D26 -2.07767 0.00034 0.00000 -0.01783 -0.01958 -2.09725 D27 2.14789 0.00005 0.00000 0.03530 0.03200 2.17988 D28 2.53589 0.00009 0.00000 -0.01875 -0.01132 2.52457 D29 0.42791 0.00039 0.00000 -0.06190 -0.05533 0.37258 D30 -1.62972 0.00010 0.00000 -0.00878 -0.00375 -1.63347 D31 -0.13709 -0.00012 0.00000 0.02121 0.01879 -0.11830 D32 1.97350 -0.00044 0.00000 0.06651 0.06354 2.03704 D33 -2.26652 -0.00004 0.00000 0.04443 0.04180 -2.22472 D34 1.00922 -0.00016 0.00000 -0.07829 -0.07659 0.93263 D35 3.11981 -0.00049 0.00000 -0.03299 -0.03184 3.08798 D36 -1.12020 -0.00009 0.00000 -0.05507 -0.05358 -1.17378 D37 -2.68851 -0.00015 0.00000 -0.08937 -0.08910 -2.77761 D38 -0.57792 -0.00048 0.00000 -0.04407 -0.04435 -0.62226 D39 1.46525 -0.00008 0.00000 -0.06614 -0.06609 1.39916 D40 1.04489 -0.00005 0.00000 -0.02008 -0.02697 1.01792 D41 -3.11437 -0.00021 0.00000 -0.13157 -0.13635 3.03247 D42 -1.05962 -0.00009 0.00000 -0.00960 -0.01440 -1.07402 D43 -0.09767 -0.00012 0.00000 0.04806 0.04872 -0.04896 D44 2.02626 -0.00028 0.00000 -0.06343 -0.06066 1.96559 D45 -2.20218 -0.00015 0.00000 0.05855 0.06128 -2.14090 D46 -2.73516 -0.00012 0.00000 0.05397 0.05679 -2.67837 D47 -0.61124 -0.00028 0.00000 -0.05752 -0.05259 -0.66383 D48 1.44352 -0.00016 0.00000 0.06446 0.06936 1.51287 D49 0.16599 0.00024 0.00000 -0.02271 -0.02248 0.14351 D50 -1.96515 0.00052 0.00000 0.00921 0.00983 -1.95531 D51 2.26980 0.00033 0.00000 0.04310 0.04414 2.31394 D52 -1.92282 0.00034 0.00000 -0.04143 -0.04264 -1.96546 D53 2.22922 0.00062 0.00000 -0.00950 -0.01033 2.21889 D54 0.18099 0.00043 0.00000 0.02439 0.02398 0.20496 D55 2.29047 0.00017 0.00000 -0.01809 -0.01924 2.27122 D56 0.15932 0.00045 0.00000 0.01383 0.01307 0.17240 D57 -1.88891 0.00027 0.00000 0.04773 0.04738 -1.84153 D58 -0.09043 -0.00011 0.00000 0.00502 0.00653 -0.08390 D59 2.06385 -0.00055 0.00000 -0.10059 -0.10228 1.96156 D60 -2.14551 -0.00055 0.00000 -0.04855 -0.04742 -2.19292 D61 2.00979 -0.00019 0.00000 0.01566 0.01912 2.02890 D62 -2.11912 -0.00062 0.00000 -0.08994 -0.08970 -2.20882 D63 -0.04529 -0.00063 0.00000 -0.03790 -0.03483 -0.08012 D64 -2.20800 -0.00003 0.00000 -0.02409 -0.02050 -2.22851 D65 -0.05372 -0.00047 0.00000 -0.12969 -0.12932 -0.18305 D66 2.02011 -0.00048 0.00000 -0.07765 -0.07445 1.94565 D67 0.11527 0.00015 0.00000 -0.03793 -0.03902 0.07625 D68 -1.95000 0.00045 0.00000 -0.15008 -0.14187 -2.09188 D69 2.22037 0.00015 0.00000 0.02551 0.01917 2.23954 D70 -2.04813 0.00047 0.00000 0.02601 0.02366 -2.02447 D71 2.16977 0.00077 0.00000 -0.08614 -0.07919 2.09059 D72 0.05696 0.00048 0.00000 0.08944 0.08186 0.13882 D73 2.20574 0.00020 0.00000 0.08947 0.08831 2.29405 D74 0.14046 0.00050 0.00000 -0.02268 -0.01454 0.12592 D75 -1.97236 0.00021 0.00000 0.15291 0.14651 -1.82585 D76 -0.13404 -0.00021 0.00000 0.02972 0.02998 -0.10407 D77 -2.25511 -0.00023 0.00000 -0.01916 -0.01844 -2.27354 D78 1.96271 -0.00036 0.00000 0.00347 0.00389 1.96660 D79 1.99719 -0.00048 0.00000 0.00285 0.00298 2.00017 D80 -0.12387 -0.00049 0.00000 -0.04602 -0.04544 -0.16931 D81 -2.18924 -0.00062 0.00000 -0.02339 -0.02311 -2.21235 D82 -2.23814 -0.00033 0.00000 -0.03262 -0.03304 -2.27117 D83 1.92399 -0.00035 0.00000 -0.08149 -0.08145 1.84253 D84 -0.14138 -0.00048 0.00000 -0.05886 -0.05913 -0.20051 D85 2.68758 0.00006 0.00000 0.03496 0.04457 2.73215 D86 -1.55034 -0.00012 0.00000 0.11311 0.10217 -1.44816 D87 0.59512 0.00007 0.00000 -0.09836 -0.09703 0.49809 D88 1.34602 0.00016 0.00000 0.02848 0.03052 1.37655 D89 -0.73174 0.00024 0.00000 0.17125 0.16741 -0.56433 D90 -2.80906 -0.00003 0.00000 0.05194 0.05374 -2.75532 D91 1.22665 -0.00006 0.00000 0.04510 0.04064 1.26728 D92 -2.92600 0.00016 0.00000 -0.09471 -0.09332 -3.01932 D93 -0.85274 0.00022 0.00000 0.09334 0.09642 -0.75632 D94 1.10762 -0.00019 0.00000 0.05074 0.05135 1.15897 D95 -3.10066 -0.00024 0.00000 0.05282 0.05293 -3.04773 D96 -1.01303 -0.00021 0.00000 0.01680 0.01608 -0.99695 Item Value Threshold Converged? Maximum Force 0.002255 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.885942 0.001800 NO RMS Displacement 0.218459 0.001200 NO Predicted change in Energy=-1.370964D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260407 -1.115428 1.638959 2 6 0 1.719124 -0.385775 0.433467 3 6 0 0.306734 -0.928045 0.403114 4 6 0 0.082955 -2.282858 -0.079193 5 6 0 1.555961 1.088714 0.326569 6 6 0 0.124262 1.592749 0.300005 7 6 0 0.947153 -3.302974 0.647200 8 6 0 1.594330 -2.567152 1.762954 9 6 0 -0.654136 0.352789 0.276536 10 8 0 -1.341065 0.480172 -0.897798 11 6 0 -2.561194 1.235740 -0.999894 12 8 0 -2.242884 2.615115 -1.068901 13 6 0 -1.663850 3.177750 -2.259360 14 1 0 1.145662 -0.605596 2.621167 15 1 0 2.593056 -0.792172 -0.135650 16 1 0 -0.992332 -2.497960 0.032755 17 1 0 0.307089 -2.347011 -1.154480 18 1 0 2.093637 1.396413 -0.588012 19 1 0 2.072708 1.587147 1.184923 20 1 0 -0.161845 2.188767 1.229765 21 1 0 -0.193931 2.239555 -0.530582 22 1 0 1.717955 -3.740447 -0.037684 23 1 0 0.383155 -4.177827 0.979029 24 1 0 2.695971 -2.763978 1.764904 25 1 0 1.225512 -2.914309 2.748345 26 1 0 -1.409914 0.432410 1.109932 27 1 0 -3.075688 1.153679 -0.071240 28 1 0 -3.054124 0.815673 -1.902761 29 1 0 -2.325345 3.175282 -3.139306 30 1 0 -1.427108 4.202592 -2.038875 31 1 0 -0.722157 2.686684 -2.556087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481899 0.000000 3 C 1.572234 1.513216 0.000000 4 C 2.387747 2.557106 1.455409 0.000000 5 C 2.582240 1.487336 2.373551 3.701606 0.000000 6 C 3.227668 2.544790 2.529492 3.894332 1.518064 7 C 2.422205 3.025173 2.471842 1.521552 4.445265 8 C 1.494786 2.557639 2.488723 2.399705 3.928108 9 C 2.770800 2.490475 1.606185 2.759797 2.329939 10 O 3.968467 3.447737 2.527981 3.214387 3.203460 11 C 5.205398 4.796349 3.856865 4.496637 4.328058 12 O 5.789862 5.192298 4.606665 5.511732 4.325327 13 C 6.494578 5.603084 5.275369 6.133734 4.627989 14 H 1.112577 2.272270 2.393227 3.351790 2.881704 15 H 2.242696 1.119290 2.352870 2.919921 2.197031 16 H 3.092915 3.460331 2.071080 1.102291 4.409575 17 H 3.198268 2.891689 2.107027 1.100270 3.944286 18 H 3.458760 2.088032 3.094908 4.223597 1.104642 19 H 2.858302 2.140591 3.171132 4.531450 1.119033 20 H 3.620489 3.286397 3.258440 4.665696 2.230860 21 H 4.251814 3.388441 3.340082 4.553311 2.263021 22 H 3.148207 3.387595 3.177334 2.190779 4.845587 23 H 3.253209 4.057352 3.301303 2.191087 5.434854 24 H 2.189617 2.895307 3.306595 3.234195 4.267513 25 H 2.113747 3.463494 3.207726 3.114344 4.690244 26 H 3.131499 3.304227 2.301589 3.318939 3.137006 27 H 5.184145 5.061114 3.999922 4.667642 4.649156 28 H 5.906616 5.448425 4.433168 4.771536 5.128094 29 H 7.355245 6.465568 6.026099 6.704886 5.606299 30 H 7.002181 6.088052 5.940787 6.941304 4.918360 31 H 5.998752 4.933285 4.783488 5.610665 4.006624 6 7 8 9 10 6 C 0.000000 7 C 4.976524 0.000000 8 C 4.648236 1.484985 0.000000 9 C 1.464225 4.008257 3.973801 0.000000 10 O 2.195391 4.683498 4.998233 1.366440 0.000000 11 C 3.004807 5.968362 6.274050 2.458810 1.438757 12 O 2.919335 6.938668 7.042692 3.074482 2.323905 13 C 3.501418 7.567378 7.732959 3.928192 3.038909 14 H 3.356154 3.348403 2.187587 3.107261 4.443627 15 H 3.460142 3.102576 2.784368 3.467721 4.204407 16 H 4.248776 2.187966 3.112748 2.881072 3.139556 17 H 4.203648 2.137662 3.196385 3.203229 3.282569 18 H 2.169230 4.992436 4.635322 3.063797 3.568283 19 H 2.139989 5.046712 4.221513 3.128016 4.149333 20 H 1.140854 5.632804 5.097765 2.126455 2.972605 21 H 1.099764 5.780041 5.618063 2.103120 2.132180 22 H 5.576456 1.120082 2.152719 4.741321 5.283088 23 H 5.816154 1.092507 2.162350 4.700633 5.309649 24 H 5.266942 2.144328 1.119087 4.811724 5.823414 25 H 5.246016 2.154845 1.107944 4.507421 5.603943 26 H 2.087119 4.441056 4.295265 1.127870 2.009478 27 H 3.251198 6.046583 6.246434 2.574158 2.036106 28 H 3.944384 6.282975 6.818292 3.274681 2.014220 29 H 4.509307 8.186249 8.507148 4.735756 3.640987 30 H 3.832544 8.317790 8.331413 4.558464 3.894338 31 H 3.173387 6.994544 7.184917 3.670892 2.828722 11 12 13 14 15 11 C 0.000000 12 O 1.417307 0.000000 13 C 2.482516 1.438413 0.000000 14 H 5.499398 5.955823 6.784292 0.000000 15 H 5.605858 5.988896 6.196102 3.119263 0.000000 16 H 4.179498 5.377830 6.157793 3.853821 3.974051 17 H 4.592064 5.579639 5.968948 4.241608 2.946386 18 H 4.675779 4.530110 4.481659 3.899427 2.289969 19 H 5.135169 4.976020 5.324939 2.780348 2.770529 20 H 3.411233 3.129913 3.925315 3.384382 4.282503 21 H 2.613778 2.151520 2.455513 4.452294 4.136984 22 H 6.633204 7.559419 8.014605 4.150216 3.076967 23 H 6.472406 7.565326 8.293486 4.004855 4.193904 24 H 7.160980 7.833095 8.396837 2.791999 2.740569 25 H 6.753617 7.561459 8.398732 2.313591 3.832893 26 H 2.534196 3.194582 4.353562 3.145196 4.367476 27 H 1.064817 1.955680 3.298184 5.306968 5.993760 28 H 1.111128 2.142761 2.763953 6.334361 6.131761 29 H 2.897332 2.146431 1.100858 7.715308 6.996665 30 H 3.341832 2.031360 1.074691 7.173132 6.688173 31 H 2.812301 2.128252 1.102714 6.413410 5.380669 16 17 18 19 20 16 H 0.000000 17 H 1.766581 0.000000 18 H 5.007464 4.186391 0.000000 19 H 5.235462 4.905896 1.783288 0.000000 20 H 4.907947 5.145658 3.003221 2.314560 0.000000 21 H 4.837235 4.655842 2.438679 2.916547 1.761372 22 H 2.982347 2.275839 5.179897 5.477579 6.347885 23 H 2.368408 2.812390 6.037676 6.010982 6.394796 24 H 4.083465 3.795184 4.817456 4.433635 5.743097 25 H 3.530809 4.049367 5.519714 4.839952 5.502020 26 H 3.149881 3.975027 4.010884 3.669837 2.157968 27 H 4.205432 4.987126 5.200759 5.317126 3.354773 28 H 4.356302 4.675494 5.344648 6.034349 4.479216 29 H 6.635101 6.431560 5.403784 6.368988 4.974206 30 H 7.026953 6.832781 4.730252 5.429746 4.042325 31 H 5.801348 5.325593 3.669715 4.797438 3.859345 21 22 23 24 25 21 H 0.000000 22 H 6.297514 0.000000 23 H 6.617761 1.733983 0.000000 24 H 6.217406 2.271416 2.822354 0.000000 25 H 6.271244 2.947365 2.331635 1.775388 0.000000 26 H 2.726844 5.339787 4.948386 5.244442 4.564033 27 H 3.113623 6.850738 6.441399 7.213287 6.557356 28 H 3.477215 6.856346 6.712276 7.702549 7.338994 29 H 3.496277 8.590439 8.852394 9.194547 9.184560 30 H 2.765716 8.774284 9.089347 8.944362 8.977981 31 H 2.140471 7.321510 7.800018 7.750115 7.956227 26 27 28 29 30 26 H 0.000000 27 H 2.165687 0.000000 28 H 3.453496 1.862573 0.000000 29 H 5.139785 3.750056 2.761869 0.000000 30 H 4.912184 3.985633 3.759911 1.753038 0.000000 31 H 4.358264 3.750158 3.060326 1.774566 1.749983 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.259569 0.720348 -0.620939 2 6 0 -1.451288 1.170846 0.536540 3 6 0 -1.135208 -0.200125 -0.020556 4 6 0 -1.859475 -1.353104 0.493536 5 6 0 -0.202238 1.953048 0.336035 6 6 0 0.919139 1.229363 -0.387367 7 6 0 -3.367654 -1.166878 0.417136 8 6 0 -3.584840 0.080696 -0.358473 9 6 0 0.379167 -0.121900 -0.550065 10 8 0 1.297659 -0.870136 0.130870 11 6 0 2.533658 -1.303671 -0.464427 12 8 0 3.450602 -0.222964 -0.457808 13 6 0 4.064532 0.213322 0.767661 14 1 0 -2.208384 1.237160 -1.604867 15 1 0 -1.975353 1.384622 1.502182 16 1 0 -1.522578 -2.233866 -0.077257 17 1 0 -1.589218 -1.536049 1.544291 18 1 0 0.127424 2.276698 1.339432 19 1 0 -0.430422 2.883768 -0.241830 20 1 0 1.144076 1.661925 -1.418793 21 1 0 1.907744 1.172511 0.091080 22 1 0 -3.816435 -1.079974 1.439695 23 1 0 -3.881376 -2.032338 -0.007884 24 1 0 -4.294753 0.752829 0.186151 25 1 0 -4.058778 -0.125832 -1.338406 26 1 0 0.487940 -0.381699 -1.642202 27 1 0 2.358443 -1.464227 -1.502385 28 1 0 2.827367 -2.180342 0.151843 29 1 0 4.752684 -0.515142 1.223375 30 1 0 4.636270 1.093360 0.536126 31 1 0 3.331915 0.499725 1.540464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9304225 0.4389420 0.3901976 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 285 basis functions, 490 primitive gaussians, 285 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 863.0842089972 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 285 RedAO= T NBF= 285 NBsUse= 285 1.00D-06 NBFU= 285 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) = -580.358189254 A.U. after 13 cycles Convg = 0.3085D-08 -V/T = 2.0088 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 -0.015396701 0.032046814 0.018775465 2 6 0.008461121 -0.012793092 -0.017612302 3 6 0.012082077 0.035202462 0.021358598 4 6 -0.038193026 -0.023898586 -0.043139538 5 6 0.052970110 0.052618575 0.011873980 6 6 0.024450271 0.033218704 0.046663783 7 6 0.007748954 -0.024415011 -0.027202956 8 6 0.026994756 -0.006923575 0.038412348 9 6 -0.038572184 -0.017418547 0.039533335 10 8 -0.046812076 -0.046422977 -0.068350515 11 6 0.055946137 -0.000015679 -0.012957150 12 8 -0.014881429 0.011225292 -0.011780757 13 6 -0.000371368 -0.019188533 -0.003296797 14 1 -0.001314911 0.001653045 -0.015691949 15 1 -0.017371534 0.001141293 0.005071381 16 1 0.001981907 -0.004718743 -0.002242595 17 1 -0.007068793 -0.000238378 -0.001360574 18 1 -0.001173770 0.002249916 0.005399810 19 1 0.002033464 -0.002626331 -0.012517853 20 1 0.014203515 -0.010536074 -0.017145826 21 1 0.016458068 -0.008693892 0.008111703 22 1 -0.010059116 0.008440755 0.006058292 23 1 -0.003908602 0.001042236 0.001709142 24 1 -0.010876152 0.005985828 0.003104964 25 1 0.003379626 0.000961681 -0.005566312 26 1 0.008457985 -0.016219054 -0.003996283 27 1 -0.020225562 -0.005174549 0.013181822 28 1 -0.001161675 0.008862072 0.009784122 29 1 -0.004162094 -0.004204665 0.004490371 30 1 0.000229238 0.011303017 0.006203854 31 1 -0.003848234 -0.002464003 0.003128436 ------------------------------------------------------------------- Cartesian Forces: Max 0.068350515 RMS 0.021093984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.077283741 RMS 0.014289379 Search for a local minimum. Step number 5 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 7.01D-02 DEPred=-1.37D-01 R=-5.11D-01 Trust test=-5.11D-01 RLast= 9.96D-01 DXMaxT set to 6.25D-01 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.98386. Iteration 1 RMS(Cart)= 0.20861759 RMS(Int)= 0.01070155 Iteration 2 RMS(Cart)= 0.02391186 RMS(Int)= 0.00010456 Iteration 3 RMS(Cart)= 0.00013692 RMS(Int)= 0.00005582 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80038 -0.00387 0.04820 0.00000 0.04820 2.84858 R2 2.97109 -0.00120 -0.10389 0.00000 -0.10393 2.86716 R3 2.82474 0.01960 0.06378 0.00000 0.06380 2.88853 R4 2.10247 -0.01296 -0.04354 0.00000 -0.04354 2.05892 R5 2.85956 0.02820 0.00512 0.00000 0.00519 2.86475 R6 2.81066 0.01815 0.07614 0.00000 0.07609 2.88675 R7 2.11515 -0.01656 -0.05736 0.00000 -0.05736 2.05779 R8 2.75032 0.03986 0.12497 0.00000 0.12496 2.87529 R9 3.03525 -0.03553 -0.15656 0.00000 -0.15651 2.87874 R10 2.87532 0.00840 0.07133 0.00000 0.07131 2.94663 R11 2.08303 -0.00125 -0.01623 0.00000 -0.01623 2.06679 R12 2.07921 -0.00009 -0.01197 0.00000 -0.01197 2.06724 R13 2.86872 0.00940 0.08039 0.00000 0.08034 2.94907 R14 2.08747 -0.00442 -0.02162 0.00000 -0.02162 2.06585 R15 2.11467 -0.00983 -0.04456 0.00000 -0.04456 2.07011 R16 2.76698 0.07728 0.17635 0.00000 0.17639 2.94337 R17 2.15590 -0.02304 -0.09055 0.00000 -0.09055 2.06535 R18 2.07825 -0.01600 -0.01938 0.00000 -0.01938 2.05887 R19 2.80621 0.03983 0.14454 0.00000 0.14454 2.95075 R20 2.11665 -0.01392 -0.05168 0.00000 -0.05168 2.06497 R21 2.06454 0.00170 0.00067 0.00000 0.00067 2.06521 R22 2.11477 -0.01175 -0.04435 0.00000 -0.04435 2.07042 R23 2.09371 -0.00638 -0.02671 0.00000 -0.02671 2.06700 R24 2.58220 0.06465 0.13186 0.00000 0.13186 2.71406 R25 2.13137 -0.00977 -0.05168 0.00000 -0.05168 2.07969 R26 2.71886 -0.01021 -0.06910 0.00000 -0.06910 2.64976 R27 2.67832 -0.00834 -0.02134 0.00000 -0.02134 2.65699 R28 2.01221 0.02167 0.05952 0.00000 0.05952 2.07173 R29 2.09973 -0.01078 -0.02480 0.00000 -0.02480 2.07493 R30 2.71821 -0.01770 -0.03140 0.00000 -0.03140 2.68680 R31 2.08032 -0.00108 -0.00257 0.00000 -0.00257 2.07775 R32 2.03087 0.01210 0.02889 0.00000 0.02889 2.05977 R33 2.08383 -0.00304 -0.01387 0.00000 -0.01387 2.06996 A1 2.06749 -0.00925 -0.01712 0.00000 -0.01720 2.05029 A2 2.12287 0.00082 -0.06211 0.00000 -0.06204 2.06083 A3 1.89279 -0.01273 0.00458 0.00000 0.00461 1.89739 A4 2.18556 0.00473 -0.07563 0.00000 -0.07566 2.10990 A5 1.97670 0.00522 0.08651 0.00000 0.08650 2.06321 A6 2.10904 -0.01098 -0.08561 0.00000 -0.08567 2.02337 A7 2.06751 0.01060 0.00349 0.00000 0.00357 2.07108 A8 1.82495 0.01722 0.07380 0.00000 0.07379 1.89874 A9 2.19994 -0.00816 -0.09188 0.00000 -0.09178 2.10816 A10 1.99222 -0.00347 0.08127 0.00000 0.08123 2.07345 A11 1.81605 0.02486 0.09718 0.00000 0.09718 1.91324 A12 2.11748 -0.00295 -0.04901 0.00000 -0.04894 2.06853 A13 2.07573 0.00954 0.02943 0.00000 0.02942 2.10515 A14 1.84854 0.01504 0.06840 0.00000 0.06840 1.91694 A15 2.24493 -0.02628 -0.10271 0.00000 -0.10270 2.14223 A16 1.95905 -0.02159 -0.10229 0.00000 -0.10232 1.85673 A17 1.87338 0.01079 0.04155 0.00000 0.04159 1.91497 A18 1.92497 0.00563 0.01846 0.00000 0.01844 1.94341 A19 1.95491 0.00203 -0.00557 0.00000 -0.00557 1.94934 A20 1.88785 0.00987 0.06263 0.00000 0.06265 1.95050 A21 1.86146 -0.00598 -0.01125 0.00000 -0.01124 1.85023 A22 2.01959 -0.03262 -0.15875 0.00000 -0.15878 1.86080 A23 1.85694 0.01218 0.06969 0.00000 0.06977 1.92671 A24 1.91323 0.00892 0.02764 0.00000 0.02761 1.94083 A25 1.93059 0.00562 0.00910 0.00000 0.00902 1.93961 A26 1.87658 0.01515 0.06370 0.00000 0.06378 1.94037 A27 1.86109 -0.00797 -0.00429 0.00000 -0.00425 1.85684 A28 1.79310 0.02511 0.09503 0.00000 0.09510 1.88820 A29 1.97764 -0.00427 -0.01757 0.00000 -0.01748 1.96016 A30 2.07300 -0.02019 -0.13724 0.00000 -0.13726 1.93574 A31 1.89880 -0.00360 0.04507 0.00000 0.04510 1.94391 A32 1.90936 -0.00447 -0.03117 0.00000 -0.03127 1.87810 A33 1.80871 0.00740 0.04768 0.00000 0.04773 1.85645 A34 1.84837 0.00503 0.03124 0.00000 0.03123 1.87959 A35 1.93993 -0.00191 0.00116 0.00000 0.00118 1.94111 A36 1.96998 -0.00416 -0.04287 0.00000 -0.04286 1.92712 A37 1.93162 0.00029 0.00919 0.00000 0.00921 1.94083 A38 1.97530 -0.00226 -0.04855 0.00000 -0.04855 1.92675 A39 1.80104 0.00271 0.04813 0.00000 0.04812 1.84916 A40 1.89816 0.00394 -0.03529 0.00000 -0.03527 1.86290 A41 1.97237 -0.00630 -0.03013 0.00000 -0.03014 1.94223 A42 1.87939 0.00177 0.04121 0.00000 0.04121 1.92060 A43 1.92110 0.00268 0.02055 0.00000 0.02057 1.94166 A44 1.94756 -0.00219 -0.00433 0.00000 -0.00435 1.94321 A45 1.84527 -0.00020 0.00923 0.00000 0.00923 1.85449 A46 1.93479 -0.02514 -0.08186 0.00000 -0.08186 1.85293 A47 2.02952 -0.03138 -0.14132 0.00000 -0.14144 1.88808 A48 1.98115 0.00093 -0.04348 0.00000 -0.04352 1.93763 A49 1.77428 0.05518 0.19830 0.00000 0.19841 1.97268 A50 1.85939 0.00859 0.07543 0.00000 0.07553 1.93492 A51 1.86668 0.00027 0.01084 0.00000 0.01120 1.87788 A52 2.13680 -0.01191 -0.11895 0.00000 -0.11895 2.01785 A53 1.90085 0.03972 0.10095 0.00000 0.10101 2.00186 A54 1.88325 -0.00241 0.04913 0.00000 0.04922 1.93247 A55 1.80837 -0.00483 0.03204 0.00000 0.03202 1.84039 A56 1.79875 -0.00015 0.03809 0.00000 0.03821 1.83695 A57 2.01308 -0.01951 -0.08245 0.00000 -0.08242 1.93066 A58 2.05463 -0.00714 -0.13201 0.00000 -0.13198 1.92264 A59 2.10759 -0.02776 -0.13218 0.00000 -0.13218 1.97541 A60 2.00289 -0.00941 -0.05980 0.00000 -0.05979 1.94310 A61 1.86700 -0.00258 0.00567 0.00000 0.00567 1.87267 A62 1.97391 -0.00312 -0.02149 0.00000 -0.02148 1.95243 A63 1.87391 0.00570 0.02416 0.00000 0.02416 1.89808 A64 1.87241 0.00492 0.02059 0.00000 0.02061 1.89301 A65 1.86686 0.00594 0.03671 0.00000 0.03672 1.90357 D1 -3.01686 0.01851 0.12908 0.00000 0.12911 -2.88775 D2 -0.39985 0.00949 0.15106 0.00000 0.15104 -0.24880 D3 -0.40815 0.01314 0.16974 0.00000 0.16975 -0.23840 D4 2.20886 0.00412 0.19172 0.00000 0.19168 2.40054 D5 0.05010 -0.00014 0.00485 0.00000 0.00481 0.05491 D6 2.75365 -0.01518 -0.11731 0.00000 -0.11730 2.63634 D7 -2.36133 0.00271 -0.05599 0.00000 -0.05605 -2.41738 D8 0.34222 -0.01232 -0.17815 0.00000 -0.17816 0.16405 D9 -1.08925 -0.00486 -0.00230 0.00000 -0.00234 -1.09159 D10 1.04955 -0.00284 -0.01961 0.00000 -0.01965 1.02990 D11 3.08089 -0.00554 -0.00007 0.00000 -0.00011 3.08078 D12 0.03580 0.00247 0.01430 0.00000 0.01433 0.05013 D13 2.17461 0.00448 -0.00301 0.00000 -0.00298 2.17162 D14 -2.07725 0.00179 0.01653 0.00000 0.01656 -2.06068 D15 2.54254 0.00092 0.00040 0.00000 0.00039 2.54293 D16 -1.60184 0.00294 -0.01690 0.00000 -0.01692 -1.61876 D17 0.42949 0.00025 0.00264 0.00000 0.00262 0.43211 D18 2.68557 -0.00304 0.00642 0.00000 0.00636 2.69192 D19 -0.00325 0.00784 0.04541 0.00000 0.04533 0.04208 D20 0.32274 -0.01063 -0.12063 0.00000 -0.12077 0.20197 D21 -2.36608 0.00025 -0.08165 0.00000 -0.08179 -2.44787 D22 -1.12057 -0.00636 0.01131 0.00000 0.01121 -1.10936 D23 3.01062 -0.00121 0.05461 0.00000 0.05453 3.06516 D24 1.00458 -0.00272 0.00386 0.00000 0.00380 1.00838 D25 0.05474 -0.00442 -0.02403 0.00000 -0.02403 0.03071 D26 -2.09725 0.00073 0.01927 0.00000 0.01930 -2.07796 D27 2.17988 -0.00078 -0.03148 0.00000 -0.03143 2.14845 D28 2.52457 -0.00179 0.01113 0.00000 0.01102 2.53559 D29 0.37258 0.00336 0.05443 0.00000 0.05434 0.42692 D30 -1.63347 0.00185 0.00369 0.00000 0.00361 -1.62985 D31 -0.11830 -0.00196 -0.01848 0.00000 -0.01845 -0.13675 D32 2.03704 -0.00581 -0.06252 0.00000 -0.06248 1.97456 D33 -2.22472 -0.00391 -0.04112 0.00000 -0.04109 -2.26581 D34 0.93263 0.00293 0.07535 0.00000 0.07533 1.00796 D35 3.08798 -0.00093 0.03132 0.00000 0.03131 3.11928 D36 -1.17378 0.00098 0.05272 0.00000 0.05269 -1.12109 D37 -2.77761 0.00479 0.08766 0.00000 0.08767 -2.68994 D38 -0.62226 0.00094 0.04363 0.00000 0.04364 -0.57862 D39 1.39916 0.00285 0.06502 0.00000 0.06503 1.46419 D40 1.01792 -0.00787 0.02653 0.00000 0.02664 1.04456 D41 3.03247 0.02464 0.13415 0.00000 0.13424 -3.11648 D42 -1.07402 -0.00148 0.01417 0.00000 0.01424 -1.05978 D43 -0.04896 -0.00869 -0.04793 0.00000 -0.04795 -0.09690 D44 1.96559 0.02382 0.05969 0.00000 0.05965 2.02524 D45 -2.14090 -0.00231 -0.06029 0.00000 -0.06035 -2.20125 D46 -2.67837 -0.01089 -0.05588 0.00000 -0.05593 -2.73430 D47 -0.66383 0.02162 0.05174 0.00000 0.05167 -0.61215 D48 1.51287 -0.00451 -0.06824 0.00000 -0.06833 1.44454 D49 0.14351 0.00185 0.02212 0.00000 0.02212 0.16563 D50 -1.95531 -0.00053 -0.00968 0.00000 -0.00968 -1.96500 D51 2.31394 -0.00007 -0.04343 0.00000 -0.04344 2.27050 D52 -1.96546 0.00185 0.04196 0.00000 0.04198 -1.92349 D53 2.21889 -0.00053 0.01016 0.00000 0.01018 2.22907 D54 0.20496 -0.00007 -0.02359 0.00000 -0.02358 0.18138 D55 2.27122 0.00184 0.01893 0.00000 0.01895 2.29017 D56 0.17240 -0.00054 -0.01286 0.00000 -0.01285 0.15955 D57 -1.84153 -0.00008 -0.04661 0.00000 -0.04661 -1.88814 D58 -0.08390 -0.00126 -0.00643 0.00000 -0.00645 -0.09034 D59 1.96156 0.00751 0.10063 0.00000 0.10067 2.06223 D60 -2.19292 -0.00304 0.04665 0.00000 0.04663 -2.14629 D61 2.02890 -0.00444 -0.01881 0.00000 -0.01886 2.01005 D62 -2.20882 0.00433 0.08825 0.00000 0.08825 -2.12057 D63 -0.08012 -0.00621 0.03427 0.00000 0.03422 -0.04590 D64 -2.22851 -0.00227 0.02017 0.00000 0.02012 -2.20838 D65 -0.18305 0.00650 0.12723 0.00000 0.12724 -0.05581 D66 1.94565 -0.00404 0.07325 0.00000 0.07320 2.01885 D67 0.07625 0.00735 0.03839 0.00000 0.03841 0.11466 D68 -2.09188 0.02416 0.13958 0.00000 0.13948 -1.95240 D69 2.23954 -0.00128 -0.01886 0.00000 -0.01878 2.22076 D70 -2.02447 0.00070 -0.02328 0.00000 -0.02325 -2.04771 D71 2.09059 0.01751 0.07791 0.00000 0.07782 2.16841 D72 0.13882 -0.00793 -0.08053 0.00000 -0.08043 0.05838 D73 2.29405 -0.00384 -0.08689 0.00000 -0.08687 2.20718 D74 0.12592 0.01296 0.01430 0.00000 0.01420 0.14012 D75 -1.82585 -0.01247 -0.14414 0.00000 -0.14405 -1.96990 D76 -0.10407 -0.00474 -0.02949 0.00000 -0.02950 -0.13356 D77 -2.27354 -0.00127 0.01814 0.00000 0.01813 -2.25542 D78 1.96660 -0.00137 -0.00382 0.00000 -0.00383 1.96277 D79 2.00017 -0.00383 -0.00293 0.00000 -0.00293 1.99724 D80 -0.16931 -0.00036 0.04470 0.00000 0.04469 -0.12461 D81 -2.21235 -0.00046 0.02274 0.00000 0.02274 -2.18962 D82 -2.27117 -0.00164 0.03250 0.00000 0.03251 -2.23866 D83 1.84253 0.00183 0.08014 0.00000 0.08014 1.92267 D84 -0.20051 0.00173 0.05817 0.00000 0.05818 -0.14233 D85 2.73215 -0.01147 -0.04385 0.00000 -0.04400 2.68814 D86 -1.44816 -0.02083 -0.10053 0.00000 -0.10037 -1.54854 D87 0.49809 0.01128 0.09547 0.00000 0.09547 0.59356 D88 1.37655 0.01167 -0.03003 0.00000 -0.03006 1.34649 D89 -0.56433 -0.00601 -0.16471 0.00000 -0.16465 -0.72899 D90 -2.75532 0.00642 -0.05287 0.00000 -0.05290 -2.80822 D91 1.26728 0.00115 -0.03998 0.00000 -0.03992 1.22737 D92 -3.01932 0.01463 0.09181 0.00000 0.09180 -2.92752 D93 -0.75632 -0.00835 -0.09486 0.00000 -0.09491 -0.85123 D94 1.15897 -0.00130 -0.05052 0.00000 -0.05053 1.10844 D95 -3.04773 -0.00162 -0.05207 0.00000 -0.05207 -3.09981 D96 -0.99695 0.00225 -0.01582 0.00000 -0.01581 -1.01276 Item Value Threshold Converged? Maximum Force 0.077284 0.000450 NO RMS Force 0.014289 0.000300 NO Maximum Displacement 0.870793 0.001800 NO RMS Displacement 0.214953 0.001200 NO Predicted change in Energy=-3.231979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.197394 -1.029507 1.619766 2 6 0 1.830997 -0.351801 0.431691 3 6 0 0.381876 -0.791594 0.362651 4 6 0 0.006248 -2.126722 -0.262976 5 6 0 1.880256 1.174212 0.480903 6 6 0 0.400052 1.668564 0.485617 7 6 0 0.784310 -3.219381 0.532074 8 6 0 1.425861 -2.532474 1.778974 9 6 0 -0.526752 0.429783 0.305436 10 8 0 -1.212043 0.419713 -0.956704 11 6 0 -2.447674 1.082114 -0.980883 12 8 0 -2.361532 2.484394 -1.036305 13 6 0 -1.889909 2.967164 -2.287706 14 1 0 1.026835 -0.436472 2.517711 15 1 0 2.602048 -0.883932 -0.123372 16 1 0 -1.075662 -2.273221 -0.198254 17 1 0 0.250605 -2.149786 -1.329020 18 1 0 2.423806 1.565840 -0.382963 19 1 0 2.417359 1.524819 1.368942 20 1 0 0.150963 2.223784 1.393471 21 1 0 0.213068 2.344143 -0.348445 22 1 0 1.544656 -3.696001 -0.091448 23 1 0 0.107319 -4.018672 0.843788 24 1 0 2.493436 -2.766473 1.855853 25 1 0 0.967516 -2.885039 2.707436 26 1 0 -1.289129 0.392068 1.098221 27 1 0 -3.022484 0.864174 -0.073137 28 1 0 -2.971548 0.691724 -1.863360 29 1 0 -2.584766 2.714478 -3.101475 30 1 0 -1.819938 4.052184 -2.210939 31 1 0 -0.903069 2.561615 -2.535748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507403 0.000000 3 C 1.517238 1.515960 0.000000 4 C 2.483430 2.638677 1.521536 0.000000 5 C 2.572876 1.527600 2.474574 3.868001 0.000000 6 C 3.033420 2.476365 2.463297 3.888402 1.560580 7 C 2.479770 3.054283 2.466740 1.559290 4.528507 8 C 1.528546 2.595119 2.475184 2.519820 3.953604 9 C 2.613364 2.487125 1.523365 2.672621 2.525599 10 O 3.813637 3.432632 2.397612 2.906858 3.492606 11 C 4.950640 4.728478 3.649962 4.102896 4.569057 12 O 5.662877 5.270324 4.496161 5.240879 4.691616 13 C 6.385387 5.679418 5.129685 5.800226 5.009393 14 H 1.089535 2.237258 2.277359 3.410390 2.733353 15 H 2.243385 1.088935 2.274622 2.881353 2.263204 16 H 3.165250 3.540812 2.152731 1.093700 4.591677 17 H 3.293444 2.971614 2.173400 1.093934 4.120746 18 H 3.500120 2.166202 3.206698 4.415201 1.093199 19 H 2.841798 2.178064 3.243699 4.670157 1.095453 20 H 3.424928 3.221982 3.195061 4.657431 2.219197 21 H 4.027936 3.239509 3.219783 4.476462 2.199107 22 H 3.187324 3.396960 3.161303 2.204258 4.915199 23 H 3.274982 4.072694 3.274280 2.194223 5.499185 24 H 2.180025 2.880574 3.253995 3.329387 4.218468 25 H 2.163069 3.513106 3.197421 3.212853 4.718905 26 H 2.911303 3.276093 2.175863 3.142477 3.322323 27 H 4.925374 5.028888 3.810662 4.260835 4.943677 28 H 5.698674 5.424079 4.289617 4.401379 5.410025 29 H 7.114231 6.433062 5.752711 6.181234 5.928092 30 H 7.042882 6.301421 5.910461 6.731152 5.405569 31 H 5.880171 4.976827 4.614739 5.288938 4.332664 6 7 8 9 10 6 C 0.000000 7 C 4.903246 0.000000 8 C 4.513732 1.561470 0.000000 9 C 1.557565 3.884153 3.841741 0.000000 10 O 2.497753 4.409635 4.812263 1.436219 0.000000 11 C 3.256393 5.589062 5.973804 2.402102 1.402193 12 O 3.257019 6.699939 6.887605 3.064003 2.364439 13 C 3.823821 7.305884 7.601200 3.875679 2.953062 14 H 2.992229 3.427266 2.257915 2.838694 4.221041 15 H 3.425623 3.031188 2.778494 3.420397 4.115972 16 H 4.264163 2.210903 3.199103 2.803790 2.801025 17 H 4.230253 2.211910 3.344743 3.151175 2.979980 18 H 2.204669 5.140387 4.739836 3.235786 3.855150 19 H 2.206910 5.086711 4.196763 3.316314 4.449994 20 H 1.092938 5.547177 4.939227 2.204894 3.261255 21 H 1.089509 5.661663 5.456938 2.153989 2.470698 22 H 5.515585 1.092736 2.205989 4.633610 5.028633 23 H 5.706018 1.092863 2.195885 4.525552 4.968073 24 H 5.092087 2.208761 1.095619 4.662765 5.638513 25 H 5.098411 2.208517 1.093811 4.357807 5.394236 26 H 2.204101 4.202646 4.048153 1.100522 2.056556 27 H 3.559916 5.615458 5.895363 2.561384 2.062991 28 H 4.223695 5.928011 6.557382 3.278616 1.997967 29 H 4.782291 7.730720 8.211847 4.589369 3.427880 30 H 4.228643 8.196456 8.355378 4.596332 3.890693 31 H 3.409445 6.758602 7.070396 3.571926 2.678916 11 12 13 14 15 11 C 0.000000 12 O 1.406016 0.000000 13 C 2.360573 1.421795 0.000000 14 H 5.159309 5.713450 6.571466 0.000000 15 H 5.486379 6.067635 6.300235 3.107545 0.000000 16 H 3.708531 4.999069 5.700039 3.894946 3.932084 17 H 4.224581 5.327717 5.628859 4.281976 2.930061 18 H 4.931817 4.916306 4.919339 3.791397 2.469928 19 H 5.420905 5.435421 5.831294 2.664562 2.839577 20 H 3.700525 3.504905 4.274206 3.017951 4.238695 21 H 3.012016 2.668593 2.927695 4.075400 4.022233 22 H 6.289688 7.372133 7.811373 4.207182 3.004468 23 H 5.989611 7.205543 7.911832 4.059518 4.121367 24 H 6.875555 7.714071 8.322102 2.831586 2.733695 25 H 6.403556 7.343635 8.207594 2.456623 3.832701 26 H 2.478116 3.175543 4.296109 2.839915 4.273374 27 H 1.096315 1.997414 3.257240 4.980075 5.890140 28 H 1.098005 2.066351 2.554925 6.037688 6.047745 29 H 2.679612 2.089905 1.099499 7.385621 6.980022 30 H 3.275425 2.032500 1.089981 7.114231 6.948176 31 H 2.644302 2.093181 1.095375 6.184699 5.475145 16 17 18 19 20 16 H 0.000000 17 H 1.747241 0.000000 18 H 5.197960 4.407233 0.000000 19 H 5.392811 5.047429 1.752397 0.000000 20 H 4.925571 5.152669 2.958788 2.371857 0.000000 21 H 4.796189 4.599818 2.343995 2.911977 1.747174 22 H 2.983584 2.365784 5.342739 5.491021 6.260289 23 H 2.351998 2.869558 6.169101 6.028463 6.266763 24 H 4.147422 3.943857 4.877098 4.319497 5.532056 25 H 3.604433 4.165037 5.610853 4.831197 5.337915 26 H 2.971562 3.837095 4.166238 3.885160 2.348664 27 H 3.694457 4.623235 5.500037 5.666386 3.751032 28 H 3.893309 4.329199 5.662641 6.338939 4.764896 29 H 5.965168 5.902710 5.813388 6.813309 5.284840 30 H 6.679491 6.597679 5.247168 6.095721 4.496584 31 H 5.373017 4.998445 4.085848 5.229417 4.082142 21 22 23 24 25 21 H 0.000000 22 H 6.190518 0.000000 23 H 6.474413 1.744913 0.000000 24 H 6.014765 2.357156 2.878512 0.000000 25 H 6.103437 2.970606 2.344834 1.751480 0.000000 26 H 2.856577 5.114485 4.633512 4.985798 4.292022 27 H 3.568599 6.454013 5.871848 6.879532 6.140707 28 H 3.894513 6.541246 6.244670 7.460410 7.014388 29 H 3.942613 8.197965 8.255165 8.966831 8.815711 30 H 3.243363 8.709025 8.842195 9.035379 8.949044 31 H 2.465228 7.150086 7.466079 7.694864 7.788204 26 27 28 29 30 26 H 0.000000 27 H 2.144640 0.000000 28 H 3.419253 1.799231 0.000000 29 H 4.970886 3.575760 2.402928 0.000000 30 H 4.962736 4.022403 3.569273 1.779740 0.000000 31 H 4.249907 3.665744 2.868310 1.780876 1.779873 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.178744 0.650617 -0.621496 2 6 0 -1.524615 1.171367 0.632776 3 6 0 -1.045758 -0.129356 0.018813 4 6 0 -1.568297 -1.464837 0.527258 5 6 0 -0.447755 2.236072 0.431928 6 6 0 0.704884 1.558698 -0.373055 7 6 0 -3.118682 -1.420333 0.366907 8 6 0 -3.473554 -0.146108 -0.462916 9 6 0 0.362632 0.047757 -0.534096 10 8 0 1.245557 -0.810195 0.205556 11 6 0 2.403304 -1.217920 -0.472330 12 8 0 3.412826 -0.242374 -0.550154 13 6 0 4.036244 0.018968 0.700666 14 1 0 -2.024010 1.202972 -1.547805 15 1 0 -2.097677 1.172971 1.558722 16 1 0 -1.125185 -2.279435 -0.052624 17 1 0 -1.272941 -1.638615 1.566131 18 1 0 -0.090852 2.603786 1.397583 19 1 0 -0.845383 3.105884 -0.102242 20 1 0 0.869601 2.035412 -1.342655 21 1 0 1.648672 1.627090 0.166960 22 1 0 -3.616713 -1.409914 1.339495 23 1 0 -3.475105 -2.318619 -0.143381 24 1 0 -4.247996 0.448501 0.034138 25 1 0 -3.874039 -0.410104 -1.445942 26 1 0 0.412725 -0.254964 -1.590978 27 1 0 2.172756 -1.477893 -1.512122 28 1 0 2.762263 -2.103520 0.068481 29 1 0 4.559378 -0.870437 1.080384 30 1 0 4.765889 0.812518 0.539561 31 1 0 3.313589 0.345360 1.456367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6707634 0.4684996 0.4019191 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 285 basis functions, 490 primitive gaussians, 285 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 860.6240428060 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 285 RedAO= T NBF= 285 NBsUse= 285 1.00D-06 NBFU= 285 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) = -580.428285397 A.U. after 12 cycles Convg = 0.9504D-08 -V/T = 2.0095 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 0.000080557 -0.001424169 -0.000360073 2 6 -0.000553834 0.001348067 0.000235445 3 6 -0.001168099 0.000583764 -0.000532388 4 6 0.001663732 0.000581224 0.001152846 5 6 -0.001238669 -0.001379272 0.000884224 6 6 0.001017799 -0.001712976 -0.001507995 7 6 -0.001144383 0.002214618 0.000924716 8 6 -0.000275623 0.001703409 -0.001644048 9 6 0.001967023 -0.000855281 0.000859545 10 8 0.000455337 -0.000715911 -0.001512264 11 6 0.001054029 -0.000184935 0.000132957 12 8 0.000557434 0.000862770 -0.000850254 13 6 -0.000320469 -0.000648098 0.000014620 14 1 0.000452903 0.000061394 0.000072320 15 1 0.000236195 0.000141535 0.000282276 16 1 -0.001179618 -0.000276578 0.001489125 17 1 -0.000166706 -0.000256912 -0.000964338 18 1 -0.000365212 -0.000133751 -0.001644763 19 1 0.000629307 0.000564594 0.000367436 20 1 0.000273042 -0.001014488 0.001480538 21 1 0.000172857 0.001341876 0.000186885 22 1 0.001374350 0.001106442 -0.000769109 23 1 -0.000234562 -0.001290008 -0.000066176 24 1 0.000628900 -0.000536363 0.000351858 25 1 -0.001682937 0.000050553 0.000387308 26 1 -0.000772710 -0.000159470 0.000225980 27 1 -0.000952760 -0.000004036 0.001107527 28 1 -0.000351794 -0.000291951 -0.000939808 29 1 -0.000587694 -0.000530200 -0.000216943 30 1 -0.000290727 0.001377665 0.000712487 31 1 0.000722332 -0.000523510 0.000140065 ------------------------------------------------------------------- Cartesian Forces: Max 0.002214618 RMS 0.000908950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002768137 RMS 0.000541319 Search for a local minimum. Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 6 Use linear search instead of GDIIS. Eigenvalues --- -0.00107 0.00530 0.01170 0.01245 0.01390 Eigenvalues --- 0.01469 0.01607 0.01692 0.01902 0.02006 Eigenvalues --- 0.02393 0.02832 0.03138 0.03211 0.04024 Eigenvalues --- 0.04245 0.04651 0.04983 0.05117 0.05276 Eigenvalues --- 0.05538 0.05617 0.05876 0.06413 0.06754 Eigenvalues --- 0.07077 0.07552 0.07577 0.07577 0.07608 Eigenvalues --- 0.07639 0.07812 0.08027 0.08947 0.09595 Eigenvalues --- 0.09857 0.10071 0.10256 0.10530 0.10856 Eigenvalues --- 0.11541 0.12635 0.13626 0.14576 0.14762 Eigenvalues --- 0.14876 0.15995 0.16002 0.16179 0.19415 Eigenvalues --- 0.20092 0.22497 0.22873 0.24637 0.25231 Eigenvalues --- 0.26394 0.28121 0.28970 0.28994 0.29550 Eigenvalues --- 0.30820 0.31372 0.31580 0.31706 0.31939 Eigenvalues --- 0.31970 0.32253 0.32345 0.32350 0.32361 Eigenvalues --- 0.32365 0.32376 0.32399 0.32432 0.32443 Eigenvalues --- 0.32460 0.32465 0.32511 0.32738 0.33022 Eigenvalues --- 0.33831 0.34336 0.34430 0.41204 0.43976 Eigenvalues --- 0.45325 0.477361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.44007799D-03 EMin=-1.07242057D-03 Quartic linear search produced a step of -0.01136. Maximum step size ( 0.625) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.05177367 RMS(Int)= 0.00147742 Iteration 2 RMS(Cart)= 0.00194616 RMS(Int)= 0.00025052 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00025052 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84858 -0.00020 0.00001 0.00097 0.00114 2.84972 R2 2.86716 -0.00038 -0.00002 0.00252 0.00239 2.86956 R3 2.88853 -0.00196 0.00001 -0.00788 -0.00791 2.88063 R4 2.05892 0.00002 -0.00001 0.00052 0.00051 2.05943 R5 2.86475 -0.00002 0.00000 -0.00040 -0.00049 2.86426 R6 2.88675 -0.00182 0.00001 -0.00724 -0.00721 2.87954 R7 2.05779 -0.00005 -0.00001 0.00047 0.00046 2.05825 R8 2.87529 -0.00153 0.00002 -0.00625 -0.00620 2.86909 R9 2.87874 -0.00277 -0.00003 -0.00626 -0.00632 2.87242 R10 2.94663 -0.00167 0.00001 -0.00595 -0.00589 2.94074 R11 2.06679 0.00129 0.00000 0.00381 0.00380 2.07060 R12 2.06724 0.00091 0.00000 0.00149 0.00149 2.06873 R13 2.94907 -0.00143 0.00002 -0.00297 -0.00292 2.94614 R14 2.06585 0.00107 0.00000 0.00244 0.00243 2.06828 R15 2.07011 0.00079 -0.00001 0.00205 0.00205 2.07215 R16 2.94337 -0.00026 0.00003 -0.00218 -0.00214 2.94123 R17 2.06535 0.00065 -0.00002 0.00274 0.00273 2.06808 R18 2.05887 0.00066 0.00000 0.00006 0.00006 2.05893 R19 2.95075 -0.00124 0.00003 -0.00452 -0.00451 2.94624 R20 2.06497 0.00091 -0.00001 0.00248 0.00247 2.06745 R21 2.06521 0.00107 0.00000 0.00168 0.00168 2.06689 R22 2.07042 0.00075 -0.00001 0.00187 0.00186 2.07228 R23 2.06700 0.00102 0.00000 0.00249 0.00249 2.06949 R24 2.71406 0.00111 0.00002 0.00089 0.00091 2.71497 R25 2.07969 0.00070 -0.00001 0.00225 0.00224 2.08193 R26 2.64976 0.00017 -0.00001 0.00060 0.00058 2.65035 R27 2.65699 0.00055 0.00000 0.00044 0.00044 2.65742 R28 2.07173 0.00142 0.00001 0.00224 0.00225 2.07399 R29 2.07493 0.00103 0.00000 0.00188 0.00187 2.07680 R30 2.68680 -0.00084 -0.00001 -0.00111 -0.00112 2.68569 R31 2.07775 0.00065 0.00000 0.00109 0.00109 2.07884 R32 2.05977 0.00140 0.00001 0.00217 0.00217 2.06194 R33 2.06996 0.00081 0.00000 0.00199 0.00198 2.07194 A1 2.05029 -0.00007 0.00000 0.00274 0.00276 2.05305 A2 2.06083 0.00001 -0.00001 -0.00148 -0.00165 2.05918 A3 1.89739 -0.00024 0.00000 -0.00157 -0.00182 1.89557 A4 2.10990 0.00014 -0.00001 -0.00038 -0.00038 2.10951 A5 2.06321 0.00006 0.00002 0.00053 0.00078 2.06399 A6 2.02337 -0.00011 -0.00002 -0.00108 -0.00109 2.02228 A7 2.07108 0.00013 0.00000 0.00070 0.00056 2.07164 A8 1.89874 0.00016 0.00001 -0.00017 -0.00037 1.89837 A9 2.10816 -0.00002 -0.00002 -0.00072 -0.00076 2.10740 A10 2.07345 -0.00006 0.00002 0.00038 0.00064 2.07409 A11 1.91324 0.00014 0.00002 -0.00263 -0.00302 1.91021 A12 2.06853 0.00000 -0.00001 -0.00028 -0.00038 2.06816 A13 2.10515 0.00011 0.00001 -0.00041 -0.00045 2.10469 A14 1.91694 0.00008 0.00001 -0.00065 -0.00110 1.91584 A15 2.14223 -0.00020 -0.00002 0.00236 0.00292 2.14516 A16 1.85673 -0.00029 -0.00002 -0.00400 -0.00503 1.85170 A17 1.91497 0.00019 0.00001 0.00001 0.00027 1.91524 A18 1.94341 0.00005 0.00000 0.00410 0.00444 1.94785 A19 1.94934 -0.00027 0.00000 -0.00424 -0.00398 1.94536 A20 1.95050 0.00009 0.00001 -0.00028 0.00006 1.95056 A21 1.85023 0.00023 0.00000 0.00446 0.00429 1.85451 A22 1.86080 -0.00034 -0.00003 -0.00287 -0.00395 1.85685 A23 1.92671 0.00015 0.00001 -0.00128 -0.00098 1.92573 A24 1.94083 0.00003 0.00001 0.00255 0.00289 1.94372 A25 1.93961 -0.00021 0.00000 -0.00164 -0.00136 1.93825 A26 1.94037 0.00019 0.00001 -0.00034 0.00001 1.94038 A27 1.85684 0.00017 0.00000 0.00357 0.00339 1.86023 A28 1.88820 0.00028 0.00002 -0.00165 -0.00276 1.88544 A29 1.96016 -0.00018 0.00000 -0.00723 -0.00697 1.95320 A30 1.93574 -0.00041 -0.00003 0.00564 0.00590 1.94164 A31 1.94391 -0.00032 0.00001 -0.00648 -0.00618 1.93772 A32 1.87810 0.00043 0.00000 0.01098 0.01130 1.88940 A33 1.85645 0.00022 0.00001 -0.00033 -0.00046 1.85599 A34 1.87959 0.00032 0.00001 -0.00308 -0.00416 1.87543 A35 1.94111 -0.00025 0.00000 -0.00571 -0.00542 1.93568 A36 1.92712 -0.00007 -0.00001 0.00547 0.00579 1.93291 A37 1.94083 -0.00024 0.00000 -0.00426 -0.00400 1.93683 A38 1.92675 -0.00008 -0.00001 0.00592 0.00625 1.93300 A39 1.84916 0.00030 0.00001 0.00194 0.00179 1.85096 A40 1.86290 0.00001 -0.00001 -0.00294 -0.00408 1.85881 A41 1.94223 -0.00002 -0.00001 0.00417 0.00453 1.94676 A42 1.92060 0.00004 0.00001 -0.00260 -0.00227 1.91833 A43 1.94166 -0.00004 0.00000 -0.00069 -0.00030 1.94136 A44 1.94321 -0.00026 0.00000 -0.00119 -0.00091 1.94231 A45 1.85449 0.00026 0.00000 0.00326 0.00307 1.85756 A46 1.85293 -0.00021 -0.00002 -0.00436 -0.00527 1.84766 A47 1.88808 -0.00060 -0.00002 -0.00772 -0.00741 1.88066 A48 1.93763 -0.00002 -0.00001 -0.00053 -0.00026 1.93737 A49 1.97268 0.00056 0.00004 0.00595 0.00621 1.97889 A50 1.93492 0.00009 0.00001 0.00229 0.00254 1.93746 A51 1.87788 0.00015 0.00000 0.00397 0.00375 1.88163 A52 2.01785 0.00048 -0.00002 0.00397 0.00395 2.02180 A53 2.00186 0.00047 0.00002 0.00021 0.00023 2.00209 A54 1.93247 0.00027 0.00001 0.00167 0.00168 1.93415 A55 1.84039 -0.00023 0.00001 -0.00264 -0.00264 1.83775 A56 1.83695 -0.00027 0.00001 -0.00017 -0.00017 1.83679 A57 1.93066 -0.00031 -0.00002 -0.00190 -0.00192 1.92875 A58 1.92264 0.00007 -0.00002 0.00307 0.00305 1.92569 A59 1.97541 0.00031 -0.00002 0.00207 0.00204 1.97745 A60 1.94310 -0.00045 -0.00001 -0.00115 -0.00116 1.94193 A61 1.87267 -0.00082 0.00000 -0.00413 -0.00413 1.86854 A62 1.95243 -0.00029 0.00000 -0.00009 -0.00010 1.95233 A63 1.89808 0.00058 0.00000 0.00239 0.00239 1.90047 A64 1.89301 0.00038 0.00000 0.00038 0.00039 1.89340 A65 1.90357 0.00064 0.00001 0.00276 0.00276 1.90633 D1 -2.88775 0.00000 0.00002 -0.00304 -0.00366 -2.89141 D2 -0.24880 -0.00008 0.00003 -0.00294 -0.00327 -0.25207 D3 -0.23840 0.00000 0.00003 0.00087 0.00055 -0.23785 D4 2.40054 -0.00008 0.00004 0.00097 0.00095 2.40149 D5 0.05491 0.00002 0.00000 -0.00303 -0.00302 0.05189 D6 2.63634 -0.00015 -0.00002 -0.00314 -0.00282 2.63353 D7 -2.41738 0.00006 -0.00001 -0.00128 -0.00136 -2.41874 D8 0.16405 -0.00010 -0.00003 -0.00139 -0.00116 0.16290 D9 -1.09159 0.00013 0.00000 0.05355 0.05362 -1.03797 D10 1.02990 0.00008 0.00000 0.05329 0.05330 1.08320 D11 3.08078 0.00042 0.00000 0.05825 0.05844 3.13922 D12 0.05013 0.00014 0.00000 0.05228 0.05218 0.10231 D13 2.17162 0.00009 0.00000 0.05202 0.05186 2.22348 D14 -2.06068 0.00043 0.00000 0.05697 0.05701 -2.00368 D15 2.54293 0.00014 0.00000 0.05021 0.05009 2.59302 D16 -1.61876 0.00009 0.00000 0.04995 0.04977 -1.56899 D17 0.43211 0.00043 0.00000 0.05491 0.05492 0.48703 D18 2.69192 0.00010 0.00000 0.00420 0.00453 2.69646 D19 0.04208 0.00018 0.00001 0.00102 0.00106 0.04315 D20 0.20197 0.00001 -0.00002 0.00473 0.00495 0.20692 D21 -2.44787 0.00008 -0.00001 0.00154 0.00148 -2.44639 D22 -1.10936 0.00005 0.00000 0.04747 0.04755 -1.06181 D23 3.06516 0.00042 0.00001 0.05194 0.05215 3.11730 D24 1.00838 0.00009 0.00000 0.04673 0.04674 1.05512 D25 0.03071 -0.00002 0.00000 0.04826 0.04819 0.07890 D26 -2.07796 0.00035 0.00000 0.05273 0.05278 -2.02518 D27 2.14845 0.00001 -0.00001 0.04751 0.04737 2.19582 D28 2.53559 0.00008 0.00000 0.04728 0.04719 2.58277 D29 0.42692 0.00045 0.00001 0.05175 0.05178 0.47870 D30 -1.62985 0.00012 0.00000 0.04654 0.04637 -1.58348 D31 -0.13675 -0.00016 0.00000 -0.04747 -0.04739 -0.18414 D32 1.97456 -0.00055 -0.00001 -0.05493 -0.05497 1.91959 D33 -2.26581 -0.00012 -0.00001 -0.04696 -0.04682 -2.31263 D34 1.00796 -0.00008 0.00001 -0.04884 -0.04883 0.95914 D35 3.11928 -0.00047 0.00001 -0.05630 -0.05641 3.06287 D36 -1.12109 -0.00004 0.00001 -0.04834 -0.04826 -1.16935 D37 -2.68994 -0.00007 0.00002 -0.04623 -0.04621 -2.73615 D38 -0.57862 -0.00046 0.00001 -0.05370 -0.05379 -0.63242 D39 1.46419 -0.00003 0.00001 -0.04573 -0.04565 1.41854 D40 1.04456 -0.00016 0.00000 -0.05006 -0.05011 0.99445 D41 -3.11648 0.00005 0.00002 -0.04966 -0.04970 3.11701 D42 -1.05978 -0.00014 0.00000 -0.04984 -0.04979 -1.10957 D43 -0.09690 -0.00020 -0.00001 -0.04970 -0.04967 -0.14657 D44 2.02524 0.00001 0.00001 -0.04930 -0.04926 1.97599 D45 -2.20125 -0.00017 -0.00001 -0.04948 -0.04935 -2.25059 D46 -2.73430 -0.00023 -0.00001 -0.05201 -0.05206 -2.78637 D47 -0.61215 -0.00001 0.00001 -0.05161 -0.05165 -0.66381 D48 1.44454 -0.00020 -0.00001 -0.05179 -0.05174 1.39280 D49 0.16563 0.00027 0.00000 0.07922 0.07917 0.24479 D50 -1.96500 0.00050 0.00000 0.09006 0.09011 -1.87489 D51 2.27050 0.00033 -0.00001 0.08775 0.08762 2.35812 D52 -1.92349 0.00036 0.00001 0.08411 0.08418 -1.83931 D53 2.22907 0.00060 0.00000 0.09495 0.09512 2.32419 D54 0.18138 0.00043 0.00000 0.09264 0.09264 0.27402 D55 2.29017 0.00020 0.00000 0.08148 0.08138 2.37155 D56 0.15955 0.00044 0.00000 0.09233 0.09232 0.25187 D57 -1.88814 0.00026 -0.00001 0.09001 0.08984 -1.79830 D58 -0.09034 -0.00010 0.00000 -0.07889 -0.07885 -0.16920 D59 2.06223 -0.00043 0.00002 -0.09308 -0.09312 1.96911 D60 -2.14629 -0.00055 0.00001 -0.09445 -0.09433 -2.24063 D61 2.01005 -0.00024 0.00000 -0.08317 -0.08326 1.92679 D62 -2.12057 -0.00057 0.00002 -0.09736 -0.09752 -2.21809 D63 -0.04590 -0.00069 0.00001 -0.09874 -0.09874 -0.14464 D64 -2.20838 -0.00003 0.00000 -0.07999 -0.07988 -2.28826 D65 -0.05581 -0.00037 0.00002 -0.09417 -0.09415 -0.14995 D66 2.01885 -0.00049 0.00001 -0.09555 -0.09536 1.92349 D67 0.11466 0.00022 0.00001 0.07905 0.07902 0.19369 D68 -1.95240 0.00078 0.00003 0.08794 0.08801 -1.86440 D69 2.22076 0.00012 0.00000 0.07701 0.07689 2.29765 D70 -2.04771 0.00047 0.00000 0.09357 0.09364 -1.95407 D71 2.16841 0.00103 0.00002 0.10247 0.10263 2.27103 D72 0.05838 0.00037 -0.00002 0.09154 0.09151 0.14989 D73 2.20718 0.00013 -0.00002 0.09101 0.09092 2.29811 D74 0.14012 0.00069 0.00000 0.09990 0.09991 0.24002 D75 -1.96990 0.00003 -0.00003 0.08897 0.08879 -1.88112 D76 -0.13356 -0.00028 -0.00001 -0.08123 -0.08119 -0.21476 D77 -2.25542 -0.00025 0.00000 -0.08405 -0.08394 -2.33936 D78 1.96277 -0.00038 0.00000 -0.08691 -0.08701 1.87576 D79 1.99724 -0.00053 0.00000 -0.09296 -0.09303 1.90421 D80 -0.12461 -0.00049 0.00001 -0.09579 -0.09578 -0.22039 D81 -2.18962 -0.00062 0.00000 -0.09865 -0.09884 -2.28846 D82 -2.23866 -0.00035 0.00001 -0.08948 -0.08936 -2.32803 D83 1.92267 -0.00031 0.00001 -0.09230 -0.09211 1.83056 D84 -0.14233 -0.00044 0.00001 -0.09517 -0.09518 -0.23751 D85 2.68814 -0.00004 -0.00001 -0.00965 -0.00926 2.67888 D86 -1.54854 -0.00037 -0.00002 -0.01653 -0.01695 -1.56549 D87 0.59356 0.00022 0.00002 -0.00696 -0.00693 0.58663 D88 1.34649 0.00030 -0.00001 0.01389 0.01388 1.36037 D89 -0.72899 0.00013 -0.00003 0.01274 0.01271 -0.71628 D90 -2.80822 0.00003 -0.00001 0.00974 0.00974 -2.79849 D91 1.22737 -0.00008 -0.00001 0.00503 0.00502 1.23239 D92 -2.92752 0.00036 0.00002 0.00714 0.00716 -2.92037 D93 -0.85123 0.00012 -0.00002 0.00970 0.00968 -0.84155 D94 1.10844 -0.00021 -0.00001 -0.03006 -0.03007 1.07837 D95 -3.09981 -0.00027 -0.00001 -0.03036 -0.03037 -3.13017 D96 -1.01276 -0.00018 0.00000 -0.02967 -0.02967 -1.04243 Item Value Threshold Converged? Maximum Force 0.002768 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.229014 0.001800 NO RMS Displacement 0.051928 0.001200 NO Predicted change in Energy=-2.020198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201991 -1.022896 1.617164 2 6 0 1.814561 -0.361486 0.408287 3 6 0 0.362890 -0.795880 0.372084 4 6 0 -0.027959 -2.135826 -0.225316 5 6 0 1.870097 1.160956 0.440065 6 6 0 0.394134 1.653014 0.540029 7 6 0 0.815943 -3.205813 0.526103 8 6 0 1.420562 -2.521593 1.789834 9 6 0 -0.538462 0.426863 0.318006 10 8 0 -1.192925 0.432467 -0.960963 11 6 0 -2.433527 1.084783 -1.009972 12 8 0 -2.358254 2.488107 -1.060415 13 6 0 -1.870877 2.980677 -2.301245 14 1 0 1.052087 -0.417035 2.510548 15 1 0 2.572096 -0.903119 -0.156591 16 1 0 -1.102023 -2.303169 -0.087579 17 1 0 0.150457 -2.163172 -1.305057 18 1 0 2.351436 1.542998 -0.465614 19 1 0 2.466014 1.521406 1.287031 20 1 0 0.188217 2.133938 1.501267 21 1 0 0.172128 2.394019 -0.227256 22 1 0 1.604865 -3.604229 -0.118725 23 1 0 0.195095 -4.061006 0.808033 24 1 0 2.484391 -2.763103 1.901561 25 1 0 0.926692 -2.867665 2.703963 26 1 0 -1.317838 0.377585 1.095119 27 1 0 -3.028170 0.859738 -0.115390 28 1 0 -2.931599 0.693375 -1.908036 29 1 0 -2.535466 2.698556 -3.131245 30 1 0 -1.843227 4.068793 -2.225063 31 1 0 -0.863229 2.608417 -2.520826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508008 0.000000 3 C 1.518503 1.515703 0.000000 4 C 2.479138 2.635264 1.518258 0.000000 5 C 2.569268 1.523786 2.470931 3.861881 0.000000 6 C 2.995555 2.468436 2.454844 3.888345 1.559032 7 C 2.470743 3.016838 2.456981 1.556172 4.493029 8 C 1.524362 2.594218 2.471188 2.511545 3.947799 9 C 2.611281 2.483216 1.520019 2.668930 2.520902 10 O 3.807944 3.398555 2.388808 2.914524 3.446111 11 C 4.955921 4.706315 3.642378 4.095702 4.541981 12 O 5.672030 5.262096 4.499028 5.244848 4.678860 13 C 6.389449 5.665163 5.137975 5.821034 4.982074 14 H 1.089804 2.236951 2.278496 3.406713 2.728752 15 H 2.244491 1.089180 2.274113 2.878294 2.260355 16 H 3.139065 3.538711 2.151553 1.095714 4.594787 17 H 3.308372 2.991799 2.174262 1.094723 4.129460 18 H 3.499000 2.163099 3.182201 4.387825 1.094486 19 H 2.860108 2.177582 3.260379 4.677867 1.096536 20 H 3.317645 3.172813 3.144741 4.610717 2.213948 21 H 4.017189 3.270215 3.251315 4.534262 2.202013 22 H 3.136701 3.291974 3.109698 2.198563 4.805162 23 H 3.301310 4.058191 3.298372 2.196334 5.496355 24 H 2.180310 2.906253 3.272619 3.350967 4.232206 25 H 2.158725 3.512745 3.169831 3.166642 4.716464 26 H 2.929747 3.290879 2.173625 3.118425 3.347491 27 H 4.943715 5.021720 3.804996 4.241080 4.938855 28 H 5.697296 5.385547 4.274398 4.389425 5.365491 29 H 7.096843 6.388652 5.734532 6.172784 5.876007 30 H 7.068335 6.319914 5.939458 6.766941 5.417306 31 H 5.880011 4.956873 4.632659 5.336187 4.281717 6 7 8 9 10 6 C 0.000000 7 C 4.877121 0.000000 8 C 4.476931 1.559082 0.000000 9 C 1.556431 3.882531 3.833724 0.000000 10 O 2.502292 4.414067 4.808706 1.436702 0.000000 11 C 3.274302 5.597124 5.974852 2.405755 1.402503 12 O 3.291571 6.709195 6.892058 3.075779 2.365067 13 C 3.868566 7.313382 7.605621 3.893299 2.957931 14 H 2.932738 3.430899 2.254854 2.837120 4.220559 15 H 3.429666 2.975322 2.781018 3.416089 4.075068 16 H 4.275951 2.206799 3.152114 2.816944 2.873110 17 H 4.245820 2.209778 3.364518 3.133244 2.942858 18 H 2.203282 5.088462 4.740725 3.195517 3.747152 19 H 2.206359 5.064419 4.206141 3.341244 4.430248 20 H 1.094381 5.464240 4.824511 2.200517 3.296230 21 H 1.089541 5.686841 5.458065 2.161470 2.499876 22 H 5.434927 1.094046 2.201968 4.586315 4.983162 23 H 5.723764 1.093752 2.198976 4.573751 5.024663 24 H 5.071985 2.207169 1.096605 4.671313 5.650518 25 H 5.040116 2.206736 1.095129 4.323585 5.367991 26 H 2.205832 4.209220 4.048048 1.101708 2.060604 27 H 3.573657 5.631822 5.903769 2.563954 2.065353 28 H 4.239625 5.930663 6.553744 3.279237 1.997000 29 H 4.811856 7.711660 8.192504 4.587586 3.412873 30 H 4.299709 8.219488 8.378836 4.629607 3.904320 31 H 3.444211 6.775593 7.079159 3.594944 2.697524 11 12 13 14 15 11 C 0.000000 12 O 1.406246 0.000000 13 C 2.361859 1.421204 0.000000 14 H 5.176777 5.729054 6.575829 0.000000 15 H 5.453098 6.051914 6.278808 3.108108 0.000000 16 H 3.755254 5.047857 5.780180 3.866259 3.932436 17 H 4.160920 5.290357 5.615814 4.291942 2.961595 18 H 4.837578 4.840269 4.823318 3.793095 2.475413 19 H 5.428846 5.451475 5.814966 2.693276 2.823759 20 H 3.778967 3.629348 4.406352 2.876174 4.201796 21 H 3.019301 2.665678 2.969759 4.021432 4.078720 22 H 6.252181 7.328687 7.759199 4.168554 2.869314 23 H 6.057553 7.273347 7.970017 4.112362 4.068524 24 H 6.889788 7.733028 8.344037 2.815386 2.775468 25 H 6.380144 7.324324 8.190337 2.461448 3.840517 26 H 2.485216 3.191097 4.314769 2.872526 4.282355 27 H 1.097508 1.998361 3.258170 5.017390 5.871315 28 H 1.098997 2.065974 2.551763 6.051995 5.992245 29 H 2.667293 2.089026 1.100077 7.376128 6.921547 30 H 3.275548 2.029834 1.091130 7.136631 6.963731 31 H 2.658943 2.093413 1.096426 6.175477 5.451784 16 17 18 19 20 16 H 0.000000 17 H 1.752300 0.000000 18 H 5.182884 4.391431 0.000000 19 H 5.408125 5.065258 1.756519 0.000000 20 H 4.886417 5.132448 2.982843 2.368429 0.000000 21 H 4.868936 4.682959 2.351688 2.883823 1.748054 22 H 3.003493 2.366291 5.212643 5.384223 6.128444 23 H 2.361065 2.840584 6.138147 6.045646 6.233615 24 H 4.126812 4.011180 4.915659 4.328395 5.423436 25 H 3.496720 4.143802 5.615164 4.862217 5.196908 26 H 2.937991 3.791065 4.154233 3.957612 2.349028 27 H 3.703350 4.544993 5.434121 5.708822 3.818679 28 H 3.954831 4.245293 5.541922 6.326793 4.840642 29 H 6.027928 5.846840 5.685307 6.776551 5.403463 30 H 6.761665 6.607463 5.202932 6.115026 4.664329 31 H 5.486473 5.027297 3.961450 5.173512 4.184245 21 22 23 24 25 21 H 0.000000 22 H 6.167940 0.000000 23 H 6.537561 1.747849 0.000000 24 H 6.039398 2.358519 2.849777 0.000000 25 H 6.070151 2.994998 2.356661 1.755337 0.000000 26 H 2.834551 5.086300 4.698135 4.997121 4.261214 27 H 3.550836 6.433664 5.954484 6.897927 6.122354 28 H 3.917949 6.500042 6.305346 7.469486 6.988416 29 H 3.982079 8.120512 8.286468 8.964252 8.776048 30 H 3.295111 8.671866 8.913365 9.079213 8.948866 31 H 2.525548 7.103418 7.528782 7.721224 7.777514 26 27 28 29 30 26 H 0.000000 27 H 2.150126 0.000000 28 H 3.423870 1.802937 0.000000 29 H 4.973095 3.566426 2.381997 0.000000 30 H 4.992460 4.019060 3.560689 1.782670 0.000000 31 H 4.272978 3.678447 2.884623 1.782445 1.783415 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.178244 0.660169 -0.609728 2 6 0 -1.510782 1.147527 0.651646 3 6 0 -1.044075 -0.141194 0.004545 4 6 0 -1.573246 -1.481564 0.482554 5 6 0 -0.432305 2.207894 0.466088 6 6 0 0.672669 1.560621 -0.423097 7 6 0 -3.124237 -1.388758 0.396039 8 6 0 -3.470462 -0.135173 -0.463838 9 6 0 0.358138 0.041840 -0.552910 10 8 0 1.245289 -0.791440 0.210451 11 6 0 2.405553 -1.217384 -0.452400 12 8 0 3.420217 -0.247975 -0.543124 13 6 0 4.043232 0.032022 0.703180 14 1 0 -2.026210 1.234455 -1.523378 15 1 0 -2.075907 1.130300 1.582587 16 1 0 -1.183322 -2.282242 -0.155774 17 1 0 -1.236366 -1.708581 1.499114 18 1 0 -0.027737 2.512785 1.436276 19 1 0 -0.837961 3.112657 -0.002143 20 1 0 0.734059 2.034402 -1.407694 21 1 0 1.657495 1.667643 0.030516 22 1 0 -3.567106 -1.313792 1.393628 23 1 0 -3.542123 -2.294260 -0.053105 24 1 0 -4.260463 0.462862 0.006051 25 1 0 -3.845415 -0.422083 -1.451967 26 1 0 0.410845 -0.283987 -1.604013 27 1 0 2.181473 -1.498392 -1.489390 28 1 0 2.757791 -2.091737 0.112604 29 1 0 4.535972 -0.862209 1.112724 30 1 0 4.798062 0.798043 0.518768 31 1 0 3.325432 0.403452 1.444094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6839771 0.4678668 0.4027770 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 285 basis functions, 490 primitive gaussians, 285 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 861.3160870257 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 285 RedAO= T NBF= 285 NBsUse= 285 1.00D-06 NBFU= 285 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) = -580.430210795 A.U. after 11 cycles Convg = 0.3129D-08 -V/T = 2.0095 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 -0.000109248 0.000689745 -0.000479238 2 6 0.000141885 -0.000685546 0.000361438 3 6 -0.000555862 0.001021677 0.000633953 4 6 0.000318512 -0.000217825 0.000075736 5 6 -0.000544187 -0.000018655 0.000411823 6 6 0.000082216 -0.000326826 -0.000869918 7 6 -0.000659654 0.000518630 0.000444350 8 6 0.000391869 0.000077579 -0.000723861 9 6 0.001468025 -0.001528503 0.001059796 10 8 0.000418884 0.000097949 -0.001256299 11 6 0.001147046 -0.000113647 -0.000108972 12 8 0.000194293 0.000429999 -0.000286992 13 6 0.000051029 -0.000366891 0.000096275 14 1 0.000438971 -0.000242037 -0.000057758 15 1 0.000175409 0.000350247 0.000415577 16 1 -0.000284243 0.000075833 0.001236852 17 1 -0.000639946 -0.000240513 -0.000349784 18 1 -0.000616291 -0.000436595 -0.000984076 19 1 0.000416886 0.000585732 -0.000420725 20 1 0.000273597 -0.001559898 0.000792952 21 1 -0.000289056 0.001278467 0.000332098 22 1 0.000772718 0.001409199 -0.000262883 23 1 0.000384897 -0.000965764 -0.000338239 24 1 -0.000049725 -0.000582428 0.000606071 25 1 -0.001300837 0.000231061 -0.000170092 26 1 -0.000516666 0.000432073 -0.000568665 27 1 -0.000497014 -0.000040407 0.000383094 28 1 -0.000428661 -0.000111361 -0.000235289 29 1 -0.000262753 -0.000231616 -0.000090521 30 1 -0.000128262 0.000614108 0.000161458 31 1 0.000206166 -0.000143787 0.000191836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001559898 RMS 0.000602227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001648614 RMS 0.000321269 Search for a local minimum. Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.93D-03 DEPred=-2.02D-03 R= 9.53D-01 SS= 1.41D+00 RLast= 6.25D-01 DXNew= 1.0504D+00 1.8736D+00 Trust test= 9.53D-01 RLast= 6.25D-01 DXMaxT set to 1.05D+00 Eigenvalues --- -0.01030 0.00202 0.00576 0.01163 0.01239 Eigenvalues --- 0.01442 0.01528 0.01633 0.01892 0.02004 Eigenvalues --- 0.02339 0.02653 0.02966 0.03198 0.03354 Eigenvalues --- 0.04242 0.04423 0.04749 0.05122 0.05269 Eigenvalues --- 0.05432 0.05556 0.05737 0.05941 0.06562 Eigenvalues --- 0.06990 0.07065 0.07511 0.07548 0.07553 Eigenvalues --- 0.07594 0.07627 0.07818 0.08809 0.09169 Eigenvalues --- 0.09850 0.10081 0.10236 0.10547 0.10616 Eigenvalues --- 0.11342 0.11721 0.12655 0.14180 0.14749 Eigenvalues --- 0.14828 0.15744 0.16003 0.16068 0.19337 Eigenvalues --- 0.19869 0.21018 0.22494 0.23655 0.24810 Eigenvalues --- 0.25262 0.26697 0.28177 0.28965 0.29153 Eigenvalues --- 0.30297 0.31099 0.31495 0.31573 0.31898 Eigenvalues --- 0.31947 0.31999 0.32343 0.32349 0.32357 Eigenvalues --- 0.32363 0.32376 0.32398 0.32403 0.32433 Eigenvalues --- 0.32448 0.32465 0.32510 0.32689 0.32950 Eigenvalues --- 0.33629 0.34334 0.34492 0.41073 0.43919 Eigenvalues --- 0.45339 0.476461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Use linear search instead of GDIIS. RFO step: Lambda=-1.05833113D-02 EMin=-1.03022963D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.23959105 RMS(Int)= 0.01266957 Iteration 2 RMS(Cart)= 0.03782194 RMS(Int)= 0.00165206 Iteration 3 RMS(Cart)= 0.00072001 RMS(Int)= 0.00162239 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00162239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84972 -0.00012 0.00000 0.01201 0.01259 2.86231 R2 2.86956 -0.00038 0.00000 -0.02531 -0.02464 2.84492 R3 2.88063 -0.00018 0.00000 0.11681 0.11661 2.99724 R4 2.05943 -0.00024 0.00000 -0.02267 -0.02267 2.03676 R5 2.86426 -0.00008 0.00000 0.01789 0.01682 2.88109 R6 2.87954 -0.00021 0.00000 0.10847 0.10882 2.98836 R7 2.05825 -0.00027 0.00000 -0.02175 -0.02175 2.03650 R8 2.86909 -0.00022 0.00000 0.08281 0.08276 2.95185 R9 2.87242 -0.00165 0.00000 0.03019 0.03018 2.90261 R10 2.94074 -0.00060 0.00000 0.06266 0.06299 3.00373 R11 2.07060 0.00042 0.00000 -0.04782 -0.04782 2.02278 R12 2.06873 0.00025 0.00000 -0.03822 -0.03822 2.03050 R13 2.94614 -0.00064 0.00000 0.04243 0.04220 2.98834 R14 2.06828 0.00039 0.00000 -0.03758 -0.03758 2.03069 R15 2.07215 0.00009 0.00000 -0.04497 -0.04497 2.02718 R16 2.94123 -0.00055 0.00000 -0.02297 -0.02363 2.91760 R17 2.06808 -0.00004 0.00000 -0.05083 -0.05083 2.01724 R18 2.05893 0.00069 0.00000 0.00689 0.00689 2.06583 R19 2.94624 -0.00062 0.00000 0.04523 0.04552 2.99176 R20 2.06745 0.00020 0.00000 -0.04511 -0.04511 2.02234 R21 2.06689 0.00045 0.00000 -0.03143 -0.03143 2.03546 R22 2.07228 0.00014 0.00000 -0.03910 -0.03910 2.03318 R23 2.06949 0.00037 0.00000 -0.03638 -0.03638 2.03312 R24 2.71497 0.00071 0.00000 0.00381 0.00381 2.71878 R25 2.08193 -0.00005 0.00000 -0.05283 -0.05283 2.02910 R26 2.65035 -0.00023 0.00000 -0.01869 -0.01869 2.63166 R27 2.65742 0.00030 0.00000 -0.00406 -0.00406 2.65336 R28 2.07399 0.00059 0.00000 -0.03824 -0.03824 2.03575 R29 2.07680 0.00043 0.00000 -0.03334 -0.03334 2.04346 R30 2.68569 -0.00041 0.00000 0.01345 0.01345 2.69914 R31 2.07884 0.00029 0.00000 -0.01889 -0.01889 2.05996 R32 2.06194 0.00062 0.00000 -0.03654 -0.03654 2.02539 R33 2.07194 0.00020 0.00000 -0.03669 -0.03669 2.03525 A1 2.05305 -0.00012 0.00000 -0.02279 -0.02270 2.03035 A2 2.05918 0.00009 0.00000 0.03163 0.03159 2.09077 A3 1.89557 -0.00012 0.00000 -0.01118 -0.01129 1.88427 A4 2.10951 0.00003 0.00000 -0.01320 -0.01373 2.09578 A5 2.06399 0.00004 0.00000 0.00174 0.00193 2.06592 A6 2.02228 0.00003 0.00000 0.03864 0.03846 2.06074 A7 2.07164 0.00013 0.00000 0.00714 0.00638 2.07802 A8 1.89837 -0.00013 0.00000 -0.03658 -0.03638 1.86199 A9 2.10740 0.00016 0.00000 0.01126 0.01048 2.11788 A10 2.07409 -0.00009 0.00000 -0.01126 -0.01252 2.06157 A11 1.91021 0.00005 0.00000 0.01500 0.01414 1.92436 A12 2.06816 0.00009 0.00000 0.02789 0.02765 2.09581 A13 2.10469 0.00001 0.00000 -0.00657 -0.00694 2.09775 A14 1.91584 0.00006 0.00000 -0.00419 -0.00597 1.90988 A15 2.14516 -0.00013 0.00000 -0.01862 -0.01818 2.12697 A16 1.85170 -0.00014 0.00000 -0.00864 -0.01016 1.84154 A17 1.91524 0.00005 0.00000 -0.00821 -0.00819 1.90705 A18 1.94785 -0.00001 0.00000 -0.00862 -0.00782 1.94003 A19 1.94536 -0.00007 0.00000 0.04576 0.04638 1.99175 A20 1.95056 0.00005 0.00000 0.01051 0.01066 1.96122 A21 1.85451 0.00011 0.00000 -0.02981 -0.03051 1.82400 A22 1.85685 -0.00023 0.00000 0.01211 0.00827 1.86512 A23 1.92573 0.00008 0.00000 0.00687 0.00653 1.93225 A24 1.94372 0.00010 0.00000 0.00826 0.01057 1.95429 A25 1.93825 -0.00005 0.00000 0.02049 0.02214 1.96039 A26 1.94038 0.00004 0.00000 -0.01616 -0.01578 1.92460 A27 1.86023 0.00007 0.00000 -0.03071 -0.03120 1.82903 A28 1.88544 0.00004 0.00000 -0.03748 -0.04126 1.84418 A29 1.95320 -0.00003 0.00000 0.04558 0.04570 1.99890 A30 1.94164 -0.00004 0.00000 0.03936 0.03796 1.97960 A31 1.93772 -0.00030 0.00000 -0.01078 -0.00972 1.92800 A32 1.88940 0.00017 0.00000 -0.05723 -0.05425 1.83515 A33 1.85599 0.00016 0.00000 0.01843 0.01542 1.87140 A34 1.87543 0.00015 0.00000 -0.02097 -0.02180 1.85363 A35 1.93568 -0.00013 0.00000 0.01873 0.01874 1.95443 A36 1.93291 0.00002 0.00000 0.01386 0.01405 1.94696 A37 1.93683 -0.00017 0.00000 0.00384 0.00394 1.94077 A38 1.93300 -0.00008 0.00000 -0.01067 -0.01001 1.92299 A39 1.85096 0.00019 0.00000 -0.00397 -0.00430 1.84665 A40 1.85881 -0.00004 0.00000 -0.00019 -0.00217 1.85664 A41 1.94676 0.00005 0.00000 0.01532 0.01608 1.96284 A42 1.91833 0.00009 0.00000 0.01497 0.01536 1.93369 A43 1.94136 0.00002 0.00000 0.00637 0.00648 1.94784 A44 1.94231 -0.00025 0.00000 -0.00989 -0.00893 1.93338 A45 1.85756 0.00013 0.00000 -0.02589 -0.02629 1.83127 A46 1.84766 0.00020 0.00000 0.03892 0.03796 1.88562 A47 1.88066 0.00003 0.00000 0.08389 0.08560 1.96626 A48 1.93737 0.00007 0.00000 0.08407 0.08468 2.02205 A49 1.97889 -0.00044 0.00000 -0.13726 -0.13789 1.84101 A50 1.93746 -0.00009 0.00000 -0.05372 -0.05878 1.87867 A51 1.88163 0.00023 0.00000 -0.00692 -0.02140 1.86022 A52 2.02180 -0.00025 0.00000 -0.06214 -0.06214 1.95966 A53 2.00209 0.00003 0.00000 0.01123 0.01045 2.01254 A54 1.93415 0.00020 0.00000 -0.02062 -0.02047 1.91368 A55 1.83775 0.00014 0.00000 0.05861 0.05774 1.89550 A56 1.83679 -0.00012 0.00000 -0.00105 -0.00105 1.83573 A57 1.92875 -0.00008 0.00000 0.01497 0.01372 1.94246 A58 1.92569 -0.00018 0.00000 -0.06885 -0.06861 1.85709 A59 1.97745 -0.00010 0.00000 -0.04251 -0.04251 1.93494 A60 1.94193 -0.00023 0.00000 0.01552 0.01502 1.95695 A61 1.86854 -0.00013 0.00000 0.08073 0.08016 1.94870 A62 1.95233 -0.00026 0.00000 -0.00719 -0.00734 1.94499 A63 1.90047 0.00018 0.00000 -0.03853 -0.03938 1.86109 A64 1.89340 0.00023 0.00000 -0.01157 -0.01166 1.88174 A65 1.90633 0.00022 0.00000 -0.04069 -0.04089 1.86544 D1 -2.89141 -0.00028 0.00000 -0.06861 -0.07107 -2.96248 D2 -0.25207 -0.00016 0.00000 -0.00222 -0.00243 -0.25450 D3 -0.23785 -0.00024 0.00000 -0.04576 -0.04715 -0.28500 D4 2.40149 -0.00012 0.00000 0.02063 0.02149 2.42298 D5 0.05189 0.00006 0.00000 0.00555 0.00566 0.05755 D6 2.63353 0.00002 0.00000 0.03651 0.03822 2.67175 D7 -2.41874 0.00013 0.00000 0.03509 0.03450 -2.38425 D8 0.16290 0.00008 0.00000 0.06605 0.06706 0.22996 D9 -1.03797 0.00014 0.00000 0.05080 0.05184 -0.98613 D10 1.08320 0.00017 0.00000 0.06752 0.06806 1.15126 D11 3.13922 0.00042 0.00000 0.05443 0.05529 -3.08867 D12 0.10231 0.00015 0.00000 0.05448 0.05474 0.15705 D13 2.22348 0.00018 0.00000 0.07120 0.07096 2.29444 D14 -2.00368 0.00043 0.00000 0.05811 0.05819 -1.94549 D15 2.59302 0.00009 0.00000 0.01942 0.01969 2.61271 D16 -1.56899 0.00012 0.00000 0.03614 0.03591 -1.53308 D17 0.48703 0.00037 0.00000 0.02305 0.02315 0.51018 D18 2.69646 -0.00016 0.00000 -0.08606 -0.08606 2.61040 D19 0.04315 0.00000 0.00000 -0.02447 -0.02505 0.01810 D20 0.20692 -0.00003 0.00000 -0.02903 -0.02856 0.17836 D21 -2.44639 0.00013 0.00000 0.03257 0.03245 -2.41394 D22 -1.06181 0.00032 0.00000 0.12487 0.12685 -0.93496 D23 3.11730 0.00048 0.00000 0.08902 0.09099 -3.07489 D24 1.05512 0.00029 0.00000 0.11764 0.11904 1.17416 D25 0.07890 0.00015 0.00000 0.09859 0.09830 0.17720 D26 -2.02518 0.00031 0.00000 0.06274 0.06244 -1.96274 D27 2.19582 0.00012 0.00000 0.09136 0.09049 2.28632 D28 2.58277 0.00014 0.00000 0.05279 0.05334 2.63611 D29 0.47870 0.00030 0.00000 0.01694 0.01748 0.49618 D30 -1.58348 0.00011 0.00000 0.04556 0.04553 -1.53795 D31 -0.18414 -0.00025 0.00000 -0.06314 -0.06321 -0.24735 D32 1.91959 -0.00039 0.00000 -0.01803 -0.01827 1.90132 D33 -2.31263 -0.00022 0.00000 -0.06537 -0.06520 -2.37783 D34 0.95914 -0.00017 0.00000 -0.04920 -0.04966 0.90948 D35 3.06287 -0.00031 0.00000 -0.00408 -0.00472 3.05815 D36 -1.16935 -0.00014 0.00000 -0.05143 -0.05165 -1.22101 D37 -2.73615 -0.00029 0.00000 -0.11437 -0.11436 -2.85052 D38 -0.63242 -0.00043 0.00000 -0.06925 -0.06942 -0.70184 D39 1.41854 -0.00026 0.00000 -0.11659 -0.11636 1.30219 D40 0.99445 -0.00007 0.00000 -0.05621 -0.05741 0.93704 D41 3.11701 -0.00046 0.00000 -0.15174 -0.15340 2.96361 D42 -1.10957 -0.00012 0.00000 -0.06204 -0.06165 -1.17122 D43 -0.14657 -0.00016 0.00000 -0.06576 -0.06607 -0.21264 D44 1.97599 -0.00055 0.00000 -0.16128 -0.16206 1.81393 D45 -2.25059 -0.00022 0.00000 -0.07158 -0.07031 -2.32090 D46 -2.78637 -0.00005 0.00000 -0.00661 -0.00768 -2.79405 D47 -0.66381 -0.00043 0.00000 -0.10214 -0.10367 -0.76748 D48 1.39280 -0.00010 0.00000 -0.01244 -0.01193 1.38087 D49 0.24479 0.00036 0.00000 0.09222 0.09151 0.33630 D50 -1.87489 0.00055 0.00000 0.08965 0.08959 -1.78529 D51 2.35812 0.00038 0.00000 0.07416 0.07375 2.43187 D52 -1.83931 0.00042 0.00000 0.08215 0.08185 -1.75745 D53 2.32419 0.00061 0.00000 0.07958 0.07994 2.40414 D54 0.27402 0.00043 0.00000 0.06409 0.06410 0.33812 D55 2.37155 0.00030 0.00000 0.08221 0.08152 2.45307 D56 0.25187 0.00048 0.00000 0.07964 0.07961 0.33148 D57 -1.79830 0.00031 0.00000 0.06415 0.06377 -1.73454 D58 -0.16920 -0.00023 0.00000 -0.13539 -0.13325 -0.30245 D59 1.96911 -0.00059 0.00000 -0.14529 -0.14555 1.82356 D60 -2.24063 -0.00044 0.00000 -0.06517 -0.06298 -2.30361 D61 1.92679 -0.00031 0.00000 -0.10808 -0.10699 1.81980 D62 -2.21809 -0.00067 0.00000 -0.11799 -0.11929 -2.33738 D63 -0.14464 -0.00052 0.00000 -0.03787 -0.03672 -0.18136 D64 -2.28826 -0.00023 0.00000 -0.14373 -0.14211 -2.43037 D65 -0.14995 -0.00060 0.00000 -0.15364 -0.15441 -0.30436 D66 1.92349 -0.00044 0.00000 -0.07352 -0.07184 1.85166 D67 0.19369 0.00028 0.00000 0.12314 0.12240 0.31609 D68 -1.86440 0.00036 0.00000 0.07142 0.07380 -1.79060 D69 2.29765 0.00045 0.00000 0.21861 0.21389 2.51154 D70 -1.95407 0.00049 0.00000 0.09831 0.09910 -1.85497 D71 2.27103 0.00056 0.00000 0.04659 0.05050 2.32153 D72 0.14989 0.00065 0.00000 0.19378 0.19059 0.34049 D73 2.29811 0.00036 0.00000 0.11597 0.11654 2.41465 D74 0.24002 0.00043 0.00000 0.06424 0.06794 0.30796 D75 -1.88112 0.00052 0.00000 0.21144 0.20803 -1.67308 D76 -0.21476 -0.00034 0.00000 -0.09070 -0.09019 -0.30494 D77 -2.33936 -0.00039 0.00000 -0.11307 -0.11242 -2.45177 D78 1.87576 -0.00040 0.00000 -0.07824 -0.07797 1.79780 D79 1.90421 -0.00050 0.00000 -0.07882 -0.07884 1.82537 D80 -0.22039 -0.00055 0.00000 -0.10120 -0.10107 -0.32146 D81 -2.28846 -0.00056 0.00000 -0.06637 -0.06662 -2.35508 D82 -2.32803 -0.00041 0.00000 -0.08805 -0.08800 -2.41602 D83 1.83056 -0.00046 0.00000 -0.11043 -0.11023 1.72033 D84 -0.23751 -0.00047 0.00000 -0.07560 -0.07578 -0.31329 D85 2.67888 0.00023 0.00000 0.23124 0.23463 2.91351 D86 -1.56549 0.00024 0.00000 0.25420 0.24890 -1.31659 D87 0.58663 0.00000 0.00000 0.08874 0.09066 0.67729 D88 1.36037 0.00002 0.00000 -0.11450 -0.11525 1.24512 D89 -0.71628 0.00001 0.00000 -0.10569 -0.10593 -0.82221 D90 -2.79849 0.00004 0.00000 -0.04726 -0.04628 -2.84476 D91 1.23239 -0.00008 0.00000 -0.10619 -0.10590 1.12649 D92 -2.92037 0.00010 0.00000 -0.12604 -0.12609 -3.04646 D93 -0.84155 -0.00023 0.00000 -0.20063 -0.20088 -1.04243 D94 1.07837 -0.00017 0.00000 0.03453 0.03394 1.11231 D95 -3.13017 -0.00015 0.00000 0.04610 0.04660 -3.08358 D96 -1.04243 -0.00011 0.00000 0.04345 0.04354 -0.99889 Item Value Threshold Converged? Maximum Force 0.001649 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 1.345383 0.001800 NO RMS Displacement 0.260680 0.001200 NO Predicted change in Energy=-7.264523D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.192940 -0.966967 1.600703 2 6 0 1.696459 -0.333742 0.320186 3 6 0 0.274422 -0.875877 0.411395 4 6 0 -0.057661 -2.304427 -0.126172 5 6 0 1.575157 1.235642 0.168335 6 6 0 0.062236 1.607221 0.439823 7 6 0 0.998315 -3.273411 0.561220 8 6 0 1.557949 -2.494676 1.820906 9 6 0 -0.723644 0.286007 0.296667 10 8 0 -1.352206 0.351152 -0.995841 11 6 0 -2.451317 1.206269 -1.005954 12 8 0 -2.148178 2.574523 -0.919442 13 6 0 -1.419060 3.007674 -2.068733 14 1 0 1.015840 -0.352547 2.468341 15 1 0 2.454659 -0.842330 -0.252387 16 1 0 -1.077552 -2.538396 0.099350 17 1 0 -0.004869 -2.337063 -1.198874 18 1 0 1.904230 1.549799 -0.805202 19 1 0 2.214602 1.755929 0.854761 20 1 0 -0.121205 2.049111 1.394075 21 1 0 -0.363015 2.275573 -0.313523 22 1 0 1.787968 -3.544788 -0.108164 23 1 0 0.543331 -4.199894 0.869130 24 1 0 2.615124 -2.650896 1.945664 25 1 0 1.114007 -2.866555 2.727624 26 1 0 -1.514436 0.297458 1.022934 27 1 0 -3.077305 1.001584 -0.153454 28 1 0 -3.047975 0.990827 -1.881688 29 1 0 -2.003741 2.916570 -2.984226 30 1 0 -1.131281 4.037076 -1.989670 31 1 0 -0.513693 2.438854 -2.197985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514672 0.000000 3 C 1.505465 1.524605 0.000000 4 C 2.516922 2.675775 1.562054 0.000000 5 C 2.655043 1.581372 2.491887 3.909593 0.000000 6 C 3.041805 2.540144 2.492309 3.954202 1.581362 7 C 2.537338 3.031032 2.508911 1.589503 4.562747 8 C 1.586069 2.634575 2.500935 2.537223 4.080019 9 C 2.635099 2.498308 1.535992 2.707891 2.490534 10 O 3.867460 3.390482 2.476254 3.079654 3.272168 11 C 4.979781 4.618910 3.711316 4.339193 4.194318 12 O 5.482368 4.977541 4.421016 5.366907 4.103545 13 C 6.007085 5.155429 4.909265 5.817677 4.136412 14 H 1.077809 2.253479 2.248244 3.419611 2.850474 15 H 2.245309 1.077668 2.279291 2.909537 2.295321 16 H 3.143021 3.550268 2.165450 1.070411 4.613565 17 H 3.339092 3.035680 2.192267 1.074496 4.138835 18 H 3.553650 2.203950 3.165485 4.377803 1.074597 19 H 3.002397 2.218325 3.299587 4.755197 1.072739 20 H 3.296422 3.183572 3.110906 4.611776 2.245398 21 H 4.074227 3.384013 3.295978 4.593990 2.251700 22 H 3.149515 3.240783 3.111888 2.223773 4.793146 23 H 3.377723 4.071631 3.366144 2.223648 5.576812 24 H 2.230968 2.975790 3.314145 3.399458 4.398363 25 H 2.210117 3.542619 3.167431 3.135752 4.857020 26 H 3.043431 3.346956 2.225018 3.195691 3.340077 27 H 5.018690 4.979584 3.883038 4.477578 4.669446 28 H 5.826265 5.395589 4.447599 4.783567 5.063188 29 H 6.806042 5.930864 5.577000 6.262149 5.056943 30 H 6.582798 5.695225 5.646080 6.696263 4.453069 31 H 5.379800 4.348936 4.291554 5.196065 3.377941 6 7 8 9 10 6 C 0.000000 7 C 4.971071 0.000000 8 C 4.579313 1.583170 0.000000 9 C 1.543926 3.962901 3.906555 0.000000 10 O 2.374761 4.592041 4.949930 1.438718 0.000000 11 C 2.927282 5.867156 6.145108 2.351288 1.392613 12 O 2.769333 6.803757 6.851399 2.957283 2.362792 13 C 3.232392 7.225813 7.366663 3.672354 2.865777 14 H 2.977403 3.488390 2.302558 2.854772 4.254808 15 H 3.493299 2.948398 2.798728 3.417048 4.058244 16 H 4.312907 2.250065 3.148258 2.853320 3.102316 17 H 4.271675 2.231828 3.403867 3.103832 3.013808 18 H 2.224034 5.094227 4.834681 3.117212 3.475267 19 H 2.197036 5.182642 4.408205 3.332481 4.256788 20 H 1.067480 5.502382 4.862895 2.162354 3.179643 21 H 1.093190 5.780105 5.567869 2.112051 2.268800 22 H 5.460919 1.070174 2.208383 4.598595 5.082028 23 H 5.842802 1.077121 2.200704 4.696408 5.270977 24 H 5.188096 2.217720 1.075912 4.742569 5.779658 25 H 5.133705 2.207311 1.075879 4.384651 5.504547 26 H 2.131054 4.390694 4.227567 1.073754 2.025994 27 H 3.251998 5.949539 6.132496 2.500875 2.026979 28 H 3.929728 6.365845 6.860938 3.262593 2.017310 29 H 4.207942 7.739405 8.065762 4.395767 3.310520 30 H 3.637460 8.030282 8.025972 4.411804 3.823943 31 H 2.825127 6.521453 6.692003 3.301835 2.550834 11 12 13 14 15 11 C 0.000000 12 O 1.404100 0.000000 13 C 2.332405 1.428321 0.000000 14 H 5.149933 5.482319 6.148565 0.000000 15 H 5.369657 5.771131 5.755635 3.116480 0.000000 16 H 4.139014 5.322228 5.964570 3.843480 3.934065 17 H 4.310166 5.366147 5.596678 4.292856 3.029743 18 H 4.373683 4.181522 3.842676 3.888990 2.516120 19 H 5.053235 4.780349 4.828786 2.913133 2.834494 20 H 3.449630 3.120423 3.820250 2.866161 4.207890 21 H 2.446197 1.908748 2.175308 4.067803 4.202897 22 H 6.430405 7.321023 7.554046 4.174322 2.787213 23 H 6.458363 7.505727 8.026896 4.193188 4.022961 24 H 7.018446 7.629081 8.025548 2.848387 2.850980 25 H 6.575640 7.317669 7.995501 2.529250 3.843865 26 H 2.412482 3.059327 4.112514 2.985633 4.321953 27 H 1.077272 1.980947 3.231481 5.045920 5.832018 28 H 1.081354 2.060010 2.599234 6.102622 6.024455 29 H 2.653114 2.097902 1.090083 7.038145 6.439690 30 H 3.274700 2.078107 1.071791 6.614588 6.299660 31 H 2.587390 2.079571 1.077010 5.648538 4.833491 16 17 18 19 20 16 H 0.000000 17 H 1.696045 0.000000 18 H 5.140290 4.348257 0.000000 19 H 5.463529 5.088816 1.701263 0.000000 20 H 4.861700 5.096610 3.031257 2.415121 0.000000 21 H 4.884191 4.710470 2.430822 2.877329 1.739439 22 H 3.044190 2.421262 5.143364 5.404335 6.098636 23 H 2.445486 2.836777 6.141206 6.185886 6.306127 24 H 4.130058 4.104993 5.071338 4.557476 5.466425 25 H 3.437796 4.116993 5.710473 5.107474 5.240981 26 H 3.014289 3.762435 4.074030 4.007636 2.268728 27 H 4.073620 4.656107 5.053811 5.439652 3.497240 28 H 4.501388 4.560875 5.098589 5.980656 4.518470 29 H 6.334266 5.897765 4.678509 5.820595 4.844167 30 H 6.899545 6.521028 4.099248 4.948671 4.052405 31 H 5.510780 4.905763 2.928586 4.150811 3.634397 21 22 23 24 25 21 H 0.000000 22 H 6.208502 0.000000 23 H 6.644683 1.712714 0.000000 24 H 6.184119 2.387768 2.801901 0.000000 25 H 6.153995 2.992643 2.357427 1.706260 0.000000 26 H 2.650439 5.191157 4.948155 5.157275 4.452602 27 H 3.002672 6.659011 6.419506 7.081712 6.389852 28 H 3.364331 6.863202 6.885352 7.744769 7.310763 29 H 3.199299 8.024832 8.484102 8.754107 8.705752 30 H 2.550018 8.339468 8.878330 8.616923 8.657615 31 H 1.897514 6.743068 7.389010 7.270823 7.420135 26 27 28 29 30 26 H 0.000000 27 H 2.079000 0.000000 28 H 3.356982 1.728517 0.000000 29 H 4.812120 3.582316 2.452447 0.000000 30 H 4.817399 4.046345 3.600695 1.733743 0.000000 31 H 3.995169 3.580217 2.935883 1.751180 1.726013 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.073356 0.792441 -0.654464 2 6 0 -1.330489 1.178289 0.607876 3 6 0 -1.081794 -0.170537 -0.057887 4 6 0 -1.814219 -1.449254 0.460233 5 6 0 0.005792 2.010873 0.459908 6 6 0 0.937304 1.210139 -0.535992 7 6 0 -3.357948 -1.071810 0.491169 8 6 0 -3.524869 0.183933 -0.458397 9 6 0 0.358523 -0.220206 -0.589200 10 8 0 1.226692 -1.016759 0.236450 11 6 0 2.438287 -1.298763 -0.389557 12 8 0 3.314951 -0.209617 -0.518855 13 6 0 3.739514 0.256590 0.762745 14 1 0 -1.849029 1.293251 -1.582116 15 1 0 -1.876294 1.254185 1.534000 16 1 0 -1.578500 -2.274761 -0.179105 17 1 0 -1.445594 -1.742838 1.425876 18 1 0 0.467525 2.161936 1.418418 19 1 0 -0.176549 2.999232 0.084852 20 1 0 0.997095 1.625353 -1.517592 21 1 0 1.961223 1.090596 -0.172177 22 1 0 -3.697525 -0.855089 1.482628 23 1 0 -3.971333 -1.885592 0.142299 24 1 0 -4.218741 0.898610 -0.051747 25 1 0 -3.948259 -0.106245 -1.403940 26 1 0 0.474874 -0.581141 -1.593757 27 1 0 2.255966 -1.635212 -1.396570 28 1 0 2.909898 -2.123296 0.127214 29 1 0 4.317157 -0.494236 1.302069 30 1 0 4.364005 1.123819 0.681129 31 1 0 2.900470 0.532257 1.379156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8151083 0.4731041 0.4159963 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 285 basis functions, 490 primitive gaussians, 285 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 867.8534559671 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 285 RedAO= T NBF= 285 NBsUse= 285 1.00D-06 NBFU= 285 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) = -580.401374279 A.U. after 12 cycles Convg = 0.3406D-08 -V/T = 2.0091 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 0.006612352 -0.022524381 -0.002747436 2 6 -0.016115729 0.026053165 0.001562072 3 6 -0.013264196 -0.012395786 -0.019572289 4 6 0.027381941 0.013933893 0.015593505 5 6 -0.014574760 -0.021325587 0.016889468 6 6 0.025716200 -0.016966160 -0.017638817 7 6 -0.016585720 0.029422909 0.013531160 8 6 -0.014306964 0.020097562 -0.022340965 9 6 0.014215740 0.014280502 -0.008009647 10 8 -0.000448647 -0.018669405 -0.010056667 11 6 -0.003547444 -0.004911559 0.006138511 12 8 -0.003752943 0.012445252 -0.015433183 13 6 -0.009524829 -0.003446381 -0.007018599 14 1 0.001779627 0.003481421 0.006958864 15 1 0.004634922 -0.003037692 -0.003598460 16 1 -0.014766928 -0.007019310 0.010338172 17 1 0.004289903 -0.000578455 -0.014065992 18 1 0.000226557 -0.000326000 -0.015313745 19 1 0.010466001 0.005852679 0.012157522 20 1 0.003719729 0.007445251 0.018326058 21 1 0.016466910 -0.002629301 0.016723446 22 1 0.011888408 0.000621083 -0.011923935 23 1 -0.006483856 -0.009349192 0.003079595 24 1 0.014071604 0.000777917 -0.001358639 25 1 -0.010096232 -0.001198338 0.010288900 26 1 -0.012338033 -0.010790790 0.014424039 27 1 -0.008351243 0.000208052 0.013920391 28 1 0.000584599 -0.002508722 -0.014832796 29 1 -0.006047209 -0.003237566 -0.003554236 30 1 -0.001094620 0.014785943 0.010064460 31 1 0.009244860 -0.008491003 -0.002530760 ------------------------------------------------------------------- Cartesian Forces: Max 0.029422909 RMS 0.012325619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.065225050 RMS 0.011206194 Search for a local minimum. Step number 8 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 2.88D-02 DEPred=-7.26D-03 R=-3.97D+00 Trust test=-3.97D+00 RLast= 1.02D+00 DXMaxT set to 5.25D-01 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.94895. Iteration 1 RMS(Cart)= 0.23851398 RMS(Int)= 0.01183189 Iteration 2 RMS(Cart)= 0.02738258 RMS(Int)= 0.00019650 Iteration 3 RMS(Cart)= 0.00036386 RMS(Int)= 0.00007816 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00007816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -0.00763 -0.01195 0.00000 -0.01198 2.85034 R2 2.84492 0.00006 0.02338 0.00000 0.02335 2.86827 R3 2.99724 -0.02714 -0.11066 0.00000 -0.11065 2.88659 R4 2.03676 0.00730 0.02151 0.00000 0.02151 2.05827 R5 2.88109 0.00262 -0.01596 0.00000 -0.01591 2.86518 R6 2.98836 -0.03201 -0.10327 0.00000 -0.10329 2.88507 R7 2.03650 0.00661 0.02064 0.00000 0.02064 2.05714 R8 2.95185 -0.02165 -0.07854 0.00000 -0.07854 2.87332 R9 2.90261 -0.01421 -0.02864 0.00000 -0.02864 2.87397 R10 3.00373 -0.02072 -0.05977 0.00000 -0.05979 2.94394 R11 2.02278 0.01778 0.04537 0.00000 0.04537 2.06816 R12 2.03050 0.01427 0.03627 0.00000 0.03627 2.06678 R13 2.98834 -0.01542 -0.04004 0.00000 -0.04004 2.94830 R14 2.03069 0.01385 0.03566 0.00000 0.03566 2.06636 R15 2.02718 0.01686 0.04267 0.00000 0.04267 2.06986 R16 2.91760 0.02086 0.02242 0.00000 0.02246 2.94005 R17 2.01724 0.01882 0.04824 0.00000 0.04824 2.06548 R18 2.06583 -0.01954 -0.00654 0.00000 -0.00654 2.05929 R19 2.99176 -0.01238 -0.04320 0.00000 -0.04321 2.94855 R20 2.02234 0.01607 0.04281 0.00000 0.04281 2.06514 R21 2.03546 0.01166 0.02982 0.00000 0.02982 2.06529 R22 2.03318 0.01356 0.03711 0.00000 0.03711 2.07029 R23 2.03312 0.01325 0.03452 0.00000 0.03452 2.06764 R24 2.71878 0.03034 -0.00362 0.00000 -0.00362 2.71517 R25 2.02910 0.01873 0.05013 0.00000 0.05013 2.07923 R26 2.63166 0.02082 0.01773 0.00000 0.01773 2.64939 R27 2.65336 0.00818 0.00385 0.00000 0.00385 2.65721 R28 2.03575 0.01583 0.03629 0.00000 0.03629 2.07204 R29 2.04346 0.01219 0.03164 0.00000 0.03164 2.07510 R30 2.69914 -0.00146 -0.01276 0.00000 -0.01276 2.68637 R31 2.05996 0.00650 0.01792 0.00000 0.01792 2.07788 R32 2.02539 0.01465 0.03468 0.00000 0.03468 2.06007 R33 2.03525 0.01256 0.03482 0.00000 0.03482 2.07007 A1 2.03035 -0.00218 0.02154 0.00000 0.02153 2.05188 A2 2.09077 0.00205 -0.02998 0.00000 -0.02997 2.06080 A3 1.88427 -0.00492 0.01072 0.00000 0.01072 1.89499 A4 2.09578 0.00495 0.01303 0.00000 0.01306 2.10884 A5 2.06592 -0.00086 -0.00183 0.00000 -0.00184 2.06408 A6 2.06074 -0.00640 -0.03650 0.00000 -0.03650 2.02424 A7 2.07802 0.00147 -0.00606 0.00000 -0.00602 2.07201 A8 1.86199 0.00471 0.03453 0.00000 0.03452 1.89650 A9 2.11788 -0.00347 -0.00994 0.00000 -0.00990 2.10797 A10 2.06157 0.00245 0.01188 0.00000 0.01195 2.07352 A11 1.92436 0.00324 -0.01342 0.00000 -0.01338 1.91098 A12 2.09581 0.00102 -0.02624 0.00000 -0.02623 2.06958 A13 2.09775 0.00102 0.00659 0.00000 0.00660 2.10435 A14 1.90988 0.00559 0.00566 0.00000 0.00576 1.91563 A15 2.12697 -0.00546 0.01725 0.00000 0.01723 2.14420 A16 1.84154 -0.00295 0.00964 0.00000 0.00971 1.85125 A17 1.90705 0.00203 0.00777 0.00000 0.00777 1.91482 A18 1.94003 0.00127 0.00742 0.00000 0.00738 1.94741 A19 1.99175 -0.00292 -0.04401 0.00000 -0.04404 1.94770 A20 1.96122 0.00054 -0.01012 0.00000 -0.01012 1.95110 A21 1.82400 0.00222 0.02895 0.00000 0.02899 1.85299 A22 1.86512 -0.00053 -0.00785 0.00000 -0.00766 1.85746 A23 1.93225 0.00058 -0.00619 0.00000 -0.00618 1.92608 A24 1.95429 -0.00288 -0.01003 0.00000 -0.01014 1.94415 A25 1.96039 -0.00312 -0.02101 0.00000 -0.02110 1.93930 A26 1.92460 0.00382 0.01497 0.00000 0.01496 1.93956 A27 1.82903 0.00208 0.02961 0.00000 0.02963 1.85866 A28 1.84418 0.00738 0.03915 0.00000 0.03935 1.88353 A29 1.99890 -0.00224 -0.04337 0.00000 -0.04338 1.95552 A30 1.97960 -0.01031 -0.03602 0.00000 -0.03596 1.94364 A31 1.92800 -0.00021 0.00922 0.00000 0.00917 1.93717 A32 1.83515 0.00489 0.05148 0.00000 0.05134 1.88649 A33 1.87140 0.00126 -0.01463 0.00000 -0.01448 1.85692 A34 1.85363 0.00307 0.02069 0.00000 0.02073 1.87436 A35 1.95443 -0.00220 -0.01779 0.00000 -0.01779 1.93664 A36 1.94696 -0.00200 -0.01334 0.00000 -0.01335 1.93362 A37 1.94077 -0.00133 -0.00374 0.00000 -0.00374 1.93702 A38 1.92299 0.00021 0.00950 0.00000 0.00947 1.93246 A39 1.84665 0.00212 0.00408 0.00000 0.00410 1.85075 A40 1.85664 0.00186 0.00206 0.00000 0.00216 1.85880 A41 1.96284 -0.00237 -0.01526 0.00000 -0.01530 1.94754 A42 1.93369 -0.00197 -0.01457 0.00000 -0.01459 1.91909 A43 1.94784 -0.00038 -0.00615 0.00000 -0.00615 1.94169 A44 1.93338 -0.00003 0.00847 0.00000 0.00843 1.94180 A45 1.83127 0.00277 0.02495 0.00000 0.02497 1.85624 A46 1.88562 -0.01814 -0.03602 0.00000 -0.03599 1.84962 A47 1.96626 -0.02544 -0.08123 0.00000 -0.08134 1.88492 A48 2.02205 -0.00009 -0.08036 0.00000 -0.08041 1.94164 A49 1.84101 0.04479 0.13085 0.00000 0.13091 1.97192 A50 1.87867 0.00743 0.05578 0.00000 0.05606 1.93473 A51 1.86022 -0.00227 0.02031 0.00000 0.02101 1.88123 A52 1.95966 0.06523 0.05896 0.00000 0.05896 2.01863 A53 2.01254 0.03708 -0.00992 0.00000 -0.00988 2.00266 A54 1.91368 -0.00756 0.01943 0.00000 0.01942 1.93310 A55 1.89550 -0.01430 -0.05480 0.00000 -0.05476 1.84074 A56 1.83573 -0.00209 0.00100 0.00000 0.00100 1.83673 A57 1.94246 -0.02016 -0.01302 0.00000 -0.01295 1.92951 A58 1.85709 0.00555 0.06510 0.00000 0.06509 1.92218 A59 1.93494 0.00949 0.04034 0.00000 0.04034 1.97528 A60 1.95695 -0.00370 -0.01425 0.00000 -0.01423 1.94272 A61 1.94870 -0.01356 -0.07607 0.00000 -0.07604 1.87266 A62 1.94499 0.00337 0.00697 0.00000 0.00698 1.95196 A63 1.86109 0.00695 0.03737 0.00000 0.03741 1.89850 A64 1.88174 0.00128 0.01107 0.00000 0.01107 1.89281 A65 1.86544 0.00667 0.03880 0.00000 0.03882 1.90426 D1 -2.96248 0.00624 0.06744 0.00000 0.06757 -2.89491 D2 -0.25450 0.00069 0.00231 0.00000 0.00232 -0.25218 D3 -0.28500 0.00374 0.04474 0.00000 0.04481 -0.24019 D4 2.42298 -0.00181 -0.02039 0.00000 -0.02044 2.40255 D5 0.05755 -0.00106 -0.00537 0.00000 -0.00538 0.05217 D6 2.67175 -0.00486 -0.03627 0.00000 -0.03636 2.63539 D7 -2.38425 0.00079 -0.03273 0.00000 -0.03271 -2.41695 D8 0.22996 -0.00301 -0.06363 0.00000 -0.06369 0.16627 D9 -0.98613 -0.00047 -0.04920 0.00000 -0.04925 -1.03538 D10 1.15126 -0.00113 -0.06459 0.00000 -0.06461 1.08665 D11 -3.08867 -0.00046 -0.05247 0.00000 -0.05251 -3.14118 D12 0.15705 0.00025 -0.05194 0.00000 -0.05196 0.10509 D13 2.29444 -0.00041 -0.06733 0.00000 -0.06732 2.22712 D14 -1.94549 0.00026 -0.05522 0.00000 -0.05522 -2.00071 D15 2.61271 0.00118 -0.01869 0.00000 -0.01870 2.59401 D16 -1.53308 0.00052 -0.03408 0.00000 -0.03407 -1.56715 D17 0.51018 0.00119 -0.02196 0.00000 -0.02197 0.48821 D18 2.61040 0.00809 0.08166 0.00000 0.08167 2.69207 D19 0.01810 0.00788 0.02377 0.00000 0.02380 0.04190 D20 0.17836 0.00205 0.02710 0.00000 0.02708 0.20544 D21 -2.41394 0.00185 -0.03079 0.00000 -0.03079 -2.44473 D22 -0.93496 -0.00640 -0.12037 0.00000 -0.12048 -1.05544 D23 -3.07489 -0.00258 -0.08635 0.00000 -0.08644 3.12185 D24 1.17416 -0.00375 -0.11296 0.00000 -0.11303 1.06112 D25 0.17720 -0.00362 -0.09328 0.00000 -0.09327 0.08392 D26 -1.96274 0.00020 -0.05925 0.00000 -0.05924 -2.02198 D27 2.28632 -0.00097 -0.08587 0.00000 -0.08583 2.20048 D28 2.63611 -0.00068 -0.05062 0.00000 -0.05065 2.58547 D29 0.49618 0.00313 -0.01659 0.00000 -0.01661 0.47957 D30 -1.53795 0.00197 -0.04321 0.00000 -0.04320 -1.58116 D31 -0.24735 0.00138 0.05998 0.00000 0.05999 -0.18736 D32 1.90132 -0.00275 0.01734 0.00000 0.01735 1.91867 D33 -2.37783 0.00186 0.06187 0.00000 0.06186 -2.31597 D34 0.90948 -0.00116 0.04712 0.00000 0.04715 0.95662 D35 3.05815 -0.00529 0.00448 0.00000 0.00451 3.06266 D36 -1.22101 -0.00069 0.04902 0.00000 0.04903 -1.17198 D37 -2.85052 0.00290 0.10853 0.00000 0.10853 -2.74199 D38 -0.70184 -0.00123 0.06588 0.00000 0.06589 -0.63595 D39 1.30219 0.00337 0.11042 0.00000 0.11041 1.41260 D40 0.93704 -0.00676 0.05448 0.00000 0.05454 0.99158 D41 2.96361 0.02226 0.14557 0.00000 0.14566 3.10928 D42 -1.17122 -0.00258 0.05850 0.00000 0.05847 -1.11275 D43 -0.21264 -0.00534 0.06269 0.00000 0.06271 -0.14993 D44 1.81393 0.02368 0.15378 0.00000 0.15384 1.96777 D45 -2.32090 -0.00116 0.06672 0.00000 0.06664 -2.25426 D46 -2.79405 -0.00805 0.00729 0.00000 0.00735 -2.78670 D47 -0.76748 0.02096 0.09838 0.00000 0.09847 -0.66901 D48 1.38087 -0.00387 0.01132 0.00000 0.01128 1.39215 D49 0.33630 -0.00114 -0.08683 0.00000 -0.08680 0.24950 D50 -1.78529 -0.00021 -0.08502 0.00000 -0.08502 -1.87031 D51 2.43187 -0.00009 -0.06999 0.00000 -0.06997 2.36191 D52 -1.75745 0.00004 -0.07768 0.00000 -0.07766 -1.83512 D53 2.40414 0.00097 -0.07586 0.00000 -0.07588 2.32826 D54 0.33812 0.00109 -0.06083 0.00000 -0.06083 0.27729 D55 2.45307 -0.00118 -0.07736 0.00000 -0.07732 2.37575 D56 0.33148 -0.00025 -0.07554 0.00000 -0.07554 0.25594 D57 -1.73454 -0.00013 -0.06051 0.00000 -0.06049 -1.79503 D58 -0.30245 -0.00123 0.12645 0.00000 0.12635 -0.17609 D59 1.82356 0.00238 0.13812 0.00000 0.13814 1.96170 D60 -2.30361 -0.00633 0.05976 0.00000 0.05966 -2.24395 D61 1.81980 -0.00276 0.10153 0.00000 0.10148 1.92128 D62 -2.33738 0.00085 0.11320 0.00000 0.11327 -2.22411 D63 -0.18136 -0.00787 0.03484 0.00000 0.03478 -0.14658 D64 -2.43037 0.00037 0.13485 0.00000 0.13478 -2.29559 D65 -0.30436 0.00397 0.14653 0.00000 0.14657 -0.15780 D66 1.85166 -0.00474 0.06817 0.00000 0.06808 1.91974 D67 0.31609 0.00332 -0.11615 0.00000 -0.11613 0.19996 D68 -1.79060 0.01814 -0.07003 0.00000 -0.07012 -1.86072 D69 2.51154 -0.00348 -0.20298 0.00000 -0.20277 2.30877 D70 -1.85497 0.00143 -0.09404 0.00000 -0.09409 -1.94905 D71 2.32153 0.01625 -0.04792 0.00000 -0.04808 2.27345 D72 0.34049 -0.00537 -0.18086 0.00000 -0.18073 0.15976 D73 2.41465 -0.00259 -0.11059 0.00000 -0.11063 2.30402 D74 0.30796 0.01223 -0.06447 0.00000 -0.06463 0.24334 D75 -1.67308 -0.00939 -0.19741 0.00000 -0.19727 -1.87036 D76 -0.30494 -0.00059 0.08558 0.00000 0.08556 -0.21938 D77 -2.45177 0.00133 0.10668 0.00000 0.10665 -2.34513 D78 1.79780 -0.00185 0.07399 0.00000 0.07397 1.87177 D79 1.82537 -0.00210 0.07482 0.00000 0.07482 1.90019 D80 -0.32146 -0.00017 0.09591 0.00000 0.09591 -0.22556 D81 -2.35508 -0.00335 0.06322 0.00000 0.06323 -2.29185 D82 -2.41602 -0.00016 0.08351 0.00000 0.08350 -2.33252 D83 1.72033 0.00177 0.10460 0.00000 0.10459 1.82492 D84 -0.31329 -0.00142 0.07191 0.00000 0.07192 -0.24137 D85 2.91351 -0.01723 -0.22265 0.00000 -0.22282 2.69069 D86 -1.31659 -0.02503 -0.23619 0.00000 -0.23596 -1.55255 D87 0.67729 0.00260 -0.08603 0.00000 -0.08609 0.59120 D88 1.24512 0.02405 0.10937 0.00000 0.10941 1.35453 D89 -0.82221 0.00772 0.10052 0.00000 0.10053 -0.72168 D90 -2.84476 0.01323 0.04391 0.00000 0.04386 -2.80090 D91 1.12649 0.00250 0.10049 0.00000 0.10048 1.22697 D92 -3.04646 0.01372 0.11965 0.00000 0.11966 -2.92680 D93 -1.04243 0.00942 0.19063 0.00000 0.19064 -0.85179 D94 1.11231 0.00183 -0.03220 0.00000 -0.03218 1.08013 D95 -3.08358 -0.00121 -0.04422 0.00000 -0.04425 -3.12782 D96 -0.99889 0.00040 -0.04132 0.00000 -0.04132 -1.04021 Item Value Threshold Converged? Maximum Force 0.065225 0.000450 NO RMS Force 0.011206 0.000300 NO Maximum Displacement 1.276752 0.001800 NO RMS Displacement 0.247649 0.001200 NO Predicted change in Energy=-5.494648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200035 -1.020530 1.618457 2 6 0 1.808519 -0.359438 0.406941 3 6 0 0.358282 -0.800573 0.374730 4 6 0 -0.027963 -2.145216 -0.220800 5 6 0 1.854603 1.166404 0.430048 6 6 0 0.375364 1.650864 0.536316 7 6 0 0.826654 -3.210345 0.528913 8 6 0 1.426661 -2.520963 1.793545 9 6 0 -0.548807 0.418748 0.316454 10 8 0 -1.199629 0.427093 -0.964471 11 6 0 -2.434301 1.089476 -1.013793 12 8 0 -2.348291 2.492310 -1.057151 13 6 0 -1.846660 2.984128 -2.293005 14 1 0 1.046922 -0.414504 2.510436 15 1 0 2.567436 -0.898608 -0.157305 16 1 0 -1.099637 -2.317026 -0.080250 17 1 0 0.145754 -2.171862 -1.300277 18 1 0 2.329207 1.546417 -0.478808 19 1 0 2.452242 1.535365 1.270539 20 1 0 0.168363 2.129098 1.497101 21 1 0 0.143331 2.389039 -0.230994 22 1 0 1.617518 -3.601471 -0.115932 23 1 0 0.214205 -4.070377 0.811203 24 1 0 2.490306 -2.757318 1.907657 25 1 0 0.934052 -2.869013 2.706426 26 1 0 -1.329865 0.372017 1.090007 27 1 0 -3.031736 0.864812 -0.122248 28 1 0 -2.936624 0.706102 -1.911853 29 1 0 -2.506805 2.711593 -3.129055 30 1 0 -1.806909 4.070903 -2.217176 31 1 0 -0.842126 2.602572 -2.505852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508333 0.000000 3 C 1.517823 1.516188 0.000000 4 C 2.481080 2.637371 1.520495 0.000000 5 C 2.573608 1.526713 2.472051 3.864516 0.000000 6 C 2.997909 2.472243 2.456816 3.891802 1.560175 7 C 2.474228 3.017715 2.459704 1.557863 4.496931 8 C 1.527518 2.596281 2.472693 2.512906 3.954609 9 C 2.612505 2.484099 1.520839 2.670924 2.519579 10 O 3.811236 3.398288 2.393264 2.922777 3.437965 11 C 4.958756 4.703122 3.646752 4.108836 4.526069 12 O 5.664763 5.249295 4.496543 5.252623 4.651248 13 C 6.373317 5.641761 5.128600 5.823389 4.941507 14 H 1.089192 2.237802 2.276954 3.407402 2.734893 15 H 2.244545 1.088592 2.274430 2.879958 2.262165 16 H 3.139267 3.539333 2.152246 1.094422 4.595892 17 H 3.309997 2.994038 2.175143 1.093691 4.130159 18 H 3.501824 2.165167 3.181420 4.387593 1.093470 19 H 2.867345 2.179555 3.262476 4.682113 1.095321 20 H 3.316510 3.173543 3.143050 4.610801 2.215579 21 H 4.020231 3.276269 3.253726 4.537501 2.204601 22 H 3.137460 3.289477 3.109896 2.199838 4.804887 23 H 3.305311 4.059105 3.301951 2.197708 5.500915 24 H 2.182858 2.909778 3.274789 3.353606 4.240642 25 H 2.161322 3.514298 3.169663 3.165123 4.723759 26 H 2.935787 3.294095 2.176334 3.122439 3.347751 27 H 4.948985 5.020647 3.809556 4.253544 4.926693 28 H 5.705813 5.387816 4.284266 4.410214 5.352779 29 H 7.085780 6.368400 5.728922 6.179903 5.837526 30 H 7.048155 6.291679 5.927673 6.766853 5.371273 31 H 5.857236 4.927858 4.617372 5.331586 4.237268 6 7 8 9 10 6 C 0.000000 7 C 4.882117 0.000000 8 C 4.482186 1.560304 0.000000 9 C 1.555809 3.886817 3.837469 0.000000 10 O 2.496113 4.423457 4.816128 1.436805 0.000000 11 C 3.257639 5.612685 5.985268 2.403023 1.401998 12 O 3.265802 6.716855 6.892723 3.069949 2.364980 13 C 3.836670 7.313092 7.597403 3.882637 2.953316 14 H 2.934943 3.433901 2.257278 2.837996 4.222590 15 H 3.433089 2.974112 2.781945 3.416263 4.074283 16 H 4.277842 2.209004 3.151964 2.818731 2.884794 17 H 4.247238 2.210884 3.366649 3.131692 2.945741 18 H 2.204289 5.089199 4.745709 3.191715 3.733824 19 H 2.205866 5.070927 4.216532 3.341169 4.422635 20 H 1.093007 5.466296 4.826413 2.198536 3.290526 21 H 1.089728 5.691879 5.463864 2.158888 2.488124 22 H 5.436488 1.092827 2.202278 4.587166 4.988554 23 H 5.730107 1.092903 2.199029 4.580307 5.037776 24 H 5.077955 2.207692 1.095549 4.674990 5.657315 25 H 5.044878 2.206718 1.094146 4.326686 5.375165 26 H 2.202232 4.218853 4.057430 1.100281 2.059338 27 H 3.558077 5.649610 5.917012 2.560540 2.063384 28 H 4.225562 5.954676 6.571315 3.278657 1.998132 29 H 4.781944 7.717644 8.190469 4.578474 3.407796 30 H 4.266218 8.215426 8.366274 4.619560 3.900693 31 H 3.412157 6.766434 7.062777 3.580577 2.690050 11 12 13 14 15 11 C 0.000000 12 O 1.406137 0.000000 13 C 2.360383 1.421568 0.000000 14 H 5.176975 5.718804 6.557177 0.000000 15 H 5.450085 6.039240 6.254686 3.108563 0.000000 16 H 3.775855 5.063909 5.792802 3.865095 3.932591 17 H 4.168343 5.294702 5.615999 4.292080 2.965148 18 H 4.815186 4.807097 4.774536 3.798032 2.477552 19 H 5.412513 5.420239 5.768736 2.704488 2.824223 20 H 3.762880 3.604119 4.376791 2.875522 4.202335 21 H 2.990957 2.627047 2.926787 4.023900 4.085381 22 H 6.263257 7.331283 7.753083 4.168951 2.865227 23 H 6.080236 7.288757 7.978051 4.116578 4.066426 24 H 6.898148 7.730504 8.331808 2.816998 2.779356 25 H 6.391828 7.326804 8.184493 2.464906 3.840754 26 H 2.482035 3.184826 4.305225 2.878429 4.284768 27 H 1.096475 1.997471 3.257006 5.020272 5.870401 28 H 1.098096 2.065718 2.553957 6.056488 5.995683 29 H 2.666618 2.089498 1.099567 7.362427 6.900201 30 H 3.275768 2.032415 1.090143 7.114320 6.933542 31 H 2.655319 2.092708 1.095434 6.150968 5.422089 16 17 18 19 20 16 H 0.000000 17 H 1.749439 0.000000 18 H 5.180928 4.389519 0.000000 19 H 5.411228 5.066805 1.753703 0.000000 20 H 4.885067 5.130701 2.985462 2.370644 0.000000 21 H 4.869778 4.684569 2.355733 2.883476 1.747715 22 H 3.005663 2.369082 5.209504 5.385736 6.127100 23 H 2.365399 2.840316 6.138871 6.053440 6.237471 24 H 4.127145 4.016283 4.923749 4.339872 5.425591 25 H 3.493729 4.142596 5.620338 4.874958 5.199025 26 H 2.941676 3.789753 4.150808 3.961099 2.344728 27 H 3.722749 4.550339 5.415851 5.697676 3.802808 28 H 3.983540 4.261192 5.521660 6.313095 4.825643 29 H 6.046680 5.850524 5.636352 6.732911 5.375607 30 H 6.772910 6.604976 5.148049 6.060814 4.633374 31 H 5.491111 5.022403 3.909185 5.123761 4.155587 21 22 23 24 25 21 H 0.000000 22 H 6.170306 0.000000 23 H 6.543336 1.746064 0.000000 24 H 6.047074 2.359929 2.847274 0.000000 25 H 6.074601 2.994884 2.356549 1.752837 0.000000 26 H 2.825549 5.092148 4.711343 5.005497 4.271113 27 H 3.523655 6.446960 5.980264 6.908928 6.137615 28 H 3.891489 6.520793 6.336995 7.485687 7.006574 29 H 3.940307 8.120575 8.302087 8.958157 8.776987 30 H 3.252233 8.660673 8.918319 9.061175 8.939639 31 H 2.488313 7.088845 7.526416 7.701466 7.762789 26 27 28 29 30 26 H 0.000000 27 H 2.146805 0.000000 28 H 3.421177 1.799145 0.000000 29 H 4.965812 3.567498 2.385019 0.000000 30 H 4.984655 4.020939 3.562494 1.780198 0.000000 31 H 4.259514 3.673659 2.887274 1.780849 1.780487 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.173869 0.668576 -0.611187 2 6 0 -1.501449 1.150039 0.650205 3 6 0 -1.046497 -0.142485 0.001185 4 6 0 -1.586545 -1.480505 0.480721 5 6 0 -0.408470 2.200042 0.466512 6 6 0 0.687642 1.543813 -0.429057 7 6 0 -3.138622 -1.372682 0.400903 8 6 0 -3.475162 -0.117486 -0.462679 9 6 0 0.358404 0.028511 -0.555561 10 8 0 1.243991 -0.803884 0.210770 11 6 0 2.407112 -1.222987 -0.450365 12 8 0 3.415874 -0.247682 -0.542024 13 6 0 4.029968 0.041137 0.707106 14 1 0 -2.017834 1.239800 -1.525351 15 1 0 -2.065539 1.137462 1.581161 16 1 0 -1.205129 -2.282942 -0.158323 17 1 0 -1.247219 -1.711213 1.494521 18 1 0 0.000748 2.496762 1.436139 19 1 0 -0.803254 3.110910 0.003701 20 1 0 0.749059 2.014672 -1.413529 21 1 0 1.676164 1.638950 0.019586 22 1 0 -3.576599 -1.290074 1.398712 23 1 0 -3.567726 -2.274218 -0.043551 24 1 0 -4.260185 0.487149 0.004634 25 1 0 -3.852927 -0.404076 -1.448739 26 1 0 0.414019 -0.298101 -1.604775 27 1 0 2.184859 -1.505917 -1.486130 28 1 0 2.764867 -2.096016 0.111461 29 1 0 4.527191 -0.847128 1.122801 30 1 0 4.779971 0.811970 0.528997 31 1 0 3.305551 0.408708 1.442014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6903861 0.4678966 0.4032725 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 285 basis functions, 490 primitive gaussians, 285 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 861.4852470204 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 285 RedAO= T NBF= 285 NBsUse= 285 1.00D-06 NBFU= 285 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) = -580.430260148 A.U. after 13 cycles Convg = 0.2549D-08 -V/T = 2.0095 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 0.000161316 -0.000730806 -0.000591654 2 6 -0.000624702 0.000954395 0.000509022 3 6 -0.001252985 0.000367754 -0.000478376 4 6 0.001635909 0.000427544 0.001029654 5 6 -0.001381801 -0.001176512 0.000961553 6 6 0.001131952 -0.001317682 -0.001759875 7 6 -0.001295823 0.002122492 0.001030170 8 6 -0.000273201 0.001365811 -0.001778501 9 6 0.002121095 -0.000698288 0.000505278 10 8 0.000443433 -0.000852252 -0.001446477 11 6 0.000946386 -0.000268479 0.000269887 12 8 0.000345501 0.000898550 -0.000839884 13 6 -0.000214792 -0.000644025 -0.000035350 14 1 0.000509866 -0.000085560 0.000300925 15 1 0.000386538 0.000193261 0.000221744 16 1 -0.001028314 -0.000236855 0.001615164 17 1 -0.000329593 -0.000277379 -0.000971970 18 1 -0.000498830 -0.000379514 -0.001652983 19 1 0.000819750 0.000713667 0.000265322 20 1 0.000431337 -0.001151298 0.001605269 21 1 0.000128190 0.001232715 0.000706694 22 1 0.001308404 0.001307286 -0.000795144 23 1 -0.000017656 -0.001315112 -0.000201974 24 1 0.000622167 -0.000550169 0.000499450 25 1 -0.001734785 0.000209617 0.000327816 26 1 -0.001053958 -0.000147450 0.000087738 27 1 -0.000876850 -0.000026962 0.001030798 28 1 -0.000304241 -0.000268369 -0.000944235 29 1 -0.000536204 -0.000452501 -0.000232879 30 1 -0.000304605 0.001262124 0.000681261 31 1 0.000736499 -0.000476002 0.000081558 ------------------------------------------------------------------- Cartesian Forces: Max 0.002122492 RMS 0.000902617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002646472 RMS 0.000545506 Search for a local minimum. Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 Use linear search instead of GDIIS. Eigenvalues --- 0.00131 0.00550 0.01161 0.01237 0.01440 Eigenvalues --- 0.01475 0.01631 0.01813 0.01915 0.02007 Eigenvalues --- 0.02392 0.02855 0.03158 0.03245 0.03968 Eigenvalues --- 0.04286 0.04666 0.04947 0.05125 0.05296 Eigenvalues --- 0.05552 0.05637 0.05930 0.06482 0.06664 Eigenvalues --- 0.07039 0.07506 0.07521 0.07548 0.07578 Eigenvalues --- 0.07618 0.07784 0.08103 0.08905 0.09634 Eigenvalues --- 0.09883 0.10082 0.10293 0.10531 0.10936 Eigenvalues --- 0.11525 0.12653 0.13888 0.14618 0.14802 Eigenvalues --- 0.15101 0.16000 0.16053 0.16163 0.19337 Eigenvalues --- 0.20004 0.22490 0.23091 0.24763 0.25219 Eigenvalues --- 0.26187 0.28114 0.28831 0.28964 0.29949 Eigenvalues --- 0.30569 0.31193 0.31498 0.31796 0.31935 Eigenvalues --- 0.31980 0.32338 0.32347 0.32354 0.32361 Eigenvalues --- 0.32369 0.32377 0.32398 0.32432 0.32448 Eigenvalues --- 0.32453 0.32496 0.32514 0.32933 0.33561 Eigenvalues --- 0.34330 0.34452 0.35367 0.41598 0.43946 Eigenvalues --- 0.45356 0.478891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.55926889D-03 EMin= 1.31349920D-03 Quartic linear search produced a step of -0.11774. Maximum step size ( 0.525) exceeded in Quadratic search. -- Step size scaled by 0.665 Iteration 1 RMS(Cart)= 0.04083432 RMS(Int)= 0.00094280 Iteration 2 RMS(Cart)= 0.00120237 RMS(Int)= 0.00016420 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00016420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85034 -0.00037 -0.00007 0.00099 0.00102 2.85136 R2 2.86827 -0.00038 0.00015 0.00070 0.00078 2.86905 R3 2.88659 -0.00181 -0.00070 -0.00159 -0.00230 2.88429 R4 2.05827 0.00013 0.00014 -0.00095 -0.00082 2.05746 R5 2.86518 -0.00002 -0.00011 -0.00003 -0.00020 2.86498 R6 2.88507 -0.00175 -0.00065 -0.00126 -0.00191 2.88316 R7 2.05714 0.00006 0.00013 -0.00097 -0.00084 2.05630 R8 2.87332 -0.00144 -0.00050 -0.00184 -0.00232 2.87100 R9 2.87397 -0.00265 -0.00018 -0.00713 -0.00733 2.86664 R10 2.94394 -0.00170 -0.00038 -0.00378 -0.00414 2.93979 R11 2.06816 0.00125 0.00029 0.00183 0.00212 2.07027 R12 2.06678 0.00091 0.00023 0.00009 0.00032 2.06709 R13 2.94830 -0.00142 -0.00025 -0.00210 -0.00233 2.94597 R14 2.06636 0.00103 0.00023 0.00113 0.00136 2.06772 R15 2.06986 0.00089 0.00027 0.00001 0.00028 2.07013 R16 2.94005 0.00008 0.00014 -0.00438 -0.00422 2.93583 R17 2.06548 0.00083 0.00031 0.00012 0.00043 2.06591 R18 2.05929 0.00031 -0.00004 0.00175 0.00171 2.06100 R19 2.94855 -0.00121 -0.00027 -0.00355 -0.00383 2.94471 R20 2.06514 0.00095 0.00027 0.00052 0.00079 2.06594 R21 2.06529 0.00099 0.00019 0.00086 0.00105 2.06634 R22 2.07029 0.00078 0.00024 0.00016 0.00039 2.07068 R23 2.06764 0.00099 0.00022 0.00120 0.00142 2.06906 R24 2.71517 0.00117 -0.00002 0.00163 0.00161 2.71677 R25 2.07923 0.00082 0.00032 -0.00046 -0.00014 2.07909 R26 2.64939 0.00020 0.00011 -0.00084 -0.00073 2.64867 R27 2.65721 0.00060 0.00002 0.00042 0.00044 2.65766 R28 2.07204 0.00132 0.00023 0.00126 0.00149 2.07353 R29 2.07510 0.00101 0.00020 0.00094 0.00114 2.07625 R30 2.68637 -0.00066 -0.00008 -0.00087 -0.00095 2.68542 R31 2.07788 0.00061 0.00011 0.00064 0.00076 2.07864 R32 2.06007 0.00129 0.00022 0.00135 0.00156 2.06164 R33 2.07007 0.00082 0.00022 0.00045 0.00067 2.07075 A1 2.05188 -0.00017 0.00014 0.00089 0.00100 2.05287 A2 2.06080 0.00015 -0.00019 0.00013 -0.00013 2.06066 A3 1.89499 -0.00034 0.00007 -0.00256 -0.00270 1.89230 A4 2.10884 0.00028 0.00008 0.00127 0.00137 2.11021 A5 2.06408 -0.00001 -0.00001 0.00012 0.00028 2.06436 A6 2.02424 -0.00017 -0.00023 0.00068 0.00050 2.02474 A7 2.07201 0.00021 -0.00004 0.00122 0.00107 2.07307 A8 1.89650 0.00017 0.00022 -0.00236 -0.00225 1.89425 A9 2.10797 -0.00003 -0.00007 0.00237 0.00227 2.11024 A10 2.07352 -0.00008 0.00007 -0.00132 -0.00112 2.07240 A11 1.91098 0.00021 -0.00009 -0.00242 -0.00281 1.90817 A12 2.06958 -0.00002 -0.00017 0.00076 0.00056 2.07014 A13 2.10435 0.00010 0.00004 0.00041 0.00038 2.10473 A14 1.91563 0.00012 0.00002 -0.00110 -0.00134 1.91429 A15 2.14420 -0.00023 0.00011 0.00139 0.00189 2.14610 A16 1.85125 -0.00032 0.00005 -0.00550 -0.00621 1.84505 A17 1.91482 0.00017 0.00005 -0.00025 -0.00002 1.91480 A18 1.94741 0.00007 0.00005 0.00367 0.00397 1.95138 A19 1.94770 -0.00022 -0.00028 -0.00240 -0.00250 1.94520 A20 1.95110 0.00010 -0.00006 0.00038 0.00058 1.95167 A21 1.85299 0.00021 0.00018 0.00414 0.00418 1.85717 A22 1.85746 -0.00029 -0.00007 -0.00362 -0.00429 1.85316 A23 1.92608 0.00004 -0.00004 -0.00206 -0.00196 1.92412 A24 1.94415 0.00005 -0.00005 0.00414 0.00430 1.94846 A25 1.93930 -0.00014 -0.00012 -0.00120 -0.00117 1.93813 A26 1.93956 0.00019 0.00010 -0.00043 -0.00013 1.93943 A27 1.85866 0.00016 0.00018 0.00315 0.00324 1.86190 A28 1.88353 0.00024 0.00022 -0.00405 -0.00446 1.87907 A29 1.95552 -0.00018 -0.00027 -0.00587 -0.00604 1.94948 A30 1.94364 -0.00038 -0.00023 0.00725 0.00716 1.95080 A31 1.93717 -0.00024 0.00007 -0.00816 -0.00799 1.92918 A32 1.88649 0.00039 0.00034 0.01102 0.01157 1.89805 A33 1.85692 0.00019 -0.00011 0.00051 0.00035 1.85728 A34 1.87436 0.00032 0.00013 -0.00466 -0.00535 1.86901 A35 1.93664 -0.00025 -0.00011 -0.00532 -0.00525 1.93139 A36 1.93362 -0.00009 -0.00008 0.00641 0.00658 1.94020 A37 1.93702 -0.00022 -0.00002 -0.00460 -0.00445 1.93257 A38 1.93246 -0.00007 0.00006 0.00556 0.00588 1.93834 A39 1.85075 0.00029 0.00002 0.00280 0.00271 1.85347 A40 1.85880 0.00004 0.00000 -0.00434 -0.00516 1.85364 A41 1.94754 -0.00006 -0.00009 0.00502 0.00519 1.95273 A42 1.91909 -0.00003 -0.00009 -0.00162 -0.00150 1.91759 A43 1.94169 -0.00001 -0.00004 0.00016 0.00041 1.94210 A44 1.94180 -0.00021 0.00006 -0.00261 -0.00235 1.93945 A45 1.85624 0.00026 0.00016 0.00339 0.00340 1.85964 A46 1.84962 -0.00029 -0.00023 -0.00235 -0.00309 1.84653 A47 1.88492 -0.00073 -0.00050 -0.00188 -0.00221 1.88271 A48 1.94164 0.00003 -0.00050 0.00326 0.00291 1.94455 A49 1.97192 0.00081 0.00082 -0.00169 -0.00073 1.97119 A50 1.93473 0.00011 0.00032 -0.00010 0.00037 1.93510 A51 1.88123 0.00005 0.00005 0.00273 0.00268 1.88391 A52 2.01863 0.00080 0.00037 -0.00002 0.00036 2.01898 A53 2.00266 0.00043 -0.00007 -0.00096 -0.00102 2.00163 A54 1.93310 0.00025 0.00012 0.00213 0.00225 1.93535 A55 1.84074 -0.00024 -0.00035 0.00032 -0.00003 1.84071 A56 1.83673 -0.00017 0.00001 -0.00020 -0.00019 1.83654 A57 1.92951 -0.00035 -0.00009 -0.00140 -0.00149 1.92802 A58 1.92218 0.00009 0.00041 0.00013 0.00054 1.92272 A59 1.97528 0.00032 0.00026 -0.00038 -0.00013 1.97515 A60 1.94272 -0.00039 -0.00009 -0.00117 -0.00126 1.94146 A61 1.87266 -0.00084 -0.00048 -0.00093 -0.00142 1.87124 A62 1.95196 -0.00017 0.00004 -0.00119 -0.00115 1.95081 A63 1.89850 0.00052 0.00023 0.00100 0.00123 1.89973 A64 1.89281 0.00033 0.00007 0.00087 0.00094 1.89375 A65 1.90426 0.00057 0.00024 0.00152 0.00176 1.90602 D1 -2.89491 0.00000 0.00041 -0.00701 -0.00702 -2.90194 D2 -0.25218 -0.00012 0.00001 -0.00621 -0.00644 -0.25862 D3 -0.24019 -0.00006 0.00028 -0.00455 -0.00451 -0.24469 D4 2.40255 -0.00018 -0.00012 -0.00376 -0.00392 2.39862 D5 0.05217 0.00002 -0.00003 -0.00054 -0.00057 0.05160 D6 2.63539 -0.00011 -0.00022 -0.00057 -0.00058 2.63482 D7 -2.41695 0.00014 -0.00021 0.00115 0.00089 -2.41606 D8 0.16627 0.00001 -0.00040 0.00112 0.00089 0.16716 D9 -1.03538 0.00015 -0.00031 0.04464 0.04438 -0.99099 D10 1.08665 0.00013 -0.00041 0.04500 0.04460 1.13125 D11 -3.14118 0.00040 -0.00033 0.05128 0.05109 -3.09009 D12 0.10509 0.00015 -0.00033 0.04328 0.04287 0.14796 D13 2.22712 0.00013 -0.00043 0.04364 0.04309 2.27021 D14 -2.00071 0.00040 -0.00035 0.04991 0.04958 -1.95113 D15 2.59401 0.00017 -0.00012 0.04218 0.04198 2.63599 D16 -1.56715 0.00014 -0.00022 0.04254 0.04220 -1.52495 D17 0.48821 0.00041 -0.00014 0.04881 0.04869 0.53690 D18 2.69207 0.00011 0.00052 0.00121 0.00194 2.69400 D19 0.04190 0.00020 0.00015 -0.00049 -0.00035 0.04155 D20 0.20544 0.00005 0.00017 0.00374 0.00409 0.20953 D21 -2.44473 0.00014 -0.00020 0.00204 0.00181 -2.44292 D22 -1.05544 0.00007 -0.00075 0.03815 0.03744 -1.01799 D23 3.12185 0.00040 -0.00054 0.04295 0.04253 -3.11881 D24 1.06112 0.00014 -0.00071 0.03774 0.03704 1.09817 D25 0.08392 0.00003 -0.00059 0.03746 0.03682 0.12074 D26 -2.02198 0.00035 -0.00038 0.04226 0.04191 -1.98007 D27 2.20048 0.00010 -0.00055 0.03704 0.03642 2.23691 D28 2.58547 0.00011 -0.00032 0.03660 0.03621 2.62167 D29 0.47957 0.00043 -0.00010 0.04139 0.04129 0.52086 D30 -1.58116 0.00018 -0.00027 0.03618 0.03580 -1.54535 D31 -0.18736 -0.00018 0.00038 -0.04240 -0.04194 -0.22930 D32 1.91867 -0.00054 0.00011 -0.04864 -0.04855 1.87012 D33 -2.31597 -0.00014 0.00039 -0.04146 -0.04095 -2.35692 D34 0.95662 -0.00015 0.00030 -0.04322 -0.04293 0.91370 D35 3.06266 -0.00051 0.00003 -0.04946 -0.04953 3.01312 D36 -1.17198 -0.00010 0.00031 -0.04228 -0.04194 -1.21392 D37 -2.74199 -0.00013 0.00069 -0.04204 -0.04133 -2.78332 D38 -0.63595 -0.00049 0.00042 -0.04829 -0.04794 -0.68389 D39 1.41260 -0.00009 0.00070 -0.04111 -0.04034 1.37226 D40 0.99158 -0.00028 0.00034 -0.03692 -0.03662 0.95496 D41 3.10928 0.00012 0.00091 -0.04122 -0.04035 3.06893 D42 -1.11275 -0.00024 0.00037 -0.03718 -0.03677 -1.14952 D43 -0.14993 -0.00025 0.00039 -0.03686 -0.03645 -0.18638 D44 1.96777 0.00016 0.00097 -0.04116 -0.04018 1.92759 D45 -2.25426 -0.00021 0.00043 -0.03711 -0.03660 -2.29086 D46 -2.78670 -0.00027 0.00004 -0.03825 -0.03826 -2.82496 D47 -0.66901 0.00013 0.00061 -0.04256 -0.04199 -0.71099 D48 1.39215 -0.00024 0.00008 -0.03851 -0.03841 1.35374 D49 0.24950 0.00030 -0.00055 0.06871 0.06811 0.31761 D50 -1.87031 0.00051 -0.00054 0.08055 0.08004 -1.79028 D51 2.36191 0.00036 -0.00045 0.07637 0.07584 2.43774 D52 -1.83512 0.00041 -0.00049 0.07375 0.07330 -1.76181 D53 2.32826 0.00063 -0.00048 0.08558 0.08523 2.41349 D54 0.27729 0.00048 -0.00039 0.08141 0.08103 0.35832 D55 2.37575 0.00023 -0.00049 0.06986 0.06929 2.44504 D56 0.25594 0.00044 -0.00048 0.08170 0.08122 0.33715 D57 -1.79503 0.00029 -0.00039 0.07752 0.07701 -1.71802 D58 -0.17609 -0.00017 0.00081 -0.06002 -0.05914 -0.23524 D59 1.96170 -0.00043 0.00087 -0.07680 -0.07592 1.88578 D60 -2.24395 -0.00057 0.00039 -0.07516 -0.07469 -2.31864 D61 1.92128 -0.00039 0.00065 -0.06542 -0.06481 1.85647 D62 -2.22411 -0.00064 0.00071 -0.08220 -0.08159 -2.30570 D63 -0.14658 -0.00079 0.00023 -0.08056 -0.08035 -0.22693 D64 -2.29559 -0.00015 0.00086 -0.06253 -0.06160 -2.35719 D65 -0.15780 -0.00041 0.00092 -0.07931 -0.07838 -0.23617 D66 1.91974 -0.00055 0.00044 -0.07767 -0.07714 1.84260 D67 0.19996 0.00031 -0.00074 0.05966 0.05892 0.25889 D68 -1.86072 0.00095 -0.00043 0.06437 0.06396 -1.79676 D69 2.30877 0.00024 -0.00131 0.06210 0.06074 2.36951 D70 -1.94905 0.00054 -0.00059 0.07487 0.07432 -1.87473 D71 2.27345 0.00117 -0.00028 0.07959 0.07936 2.35281 D72 0.15976 0.00046 -0.00116 0.07731 0.07614 0.23589 D73 2.30402 0.00021 -0.00070 0.07228 0.07156 2.37558 D74 0.24334 0.00085 -0.00039 0.07699 0.07660 0.31994 D75 -1.87036 0.00013 -0.00127 0.07472 0.07338 -1.79698 D76 -0.21938 -0.00034 0.00054 -0.06931 -0.06873 -0.28811 D77 -2.34513 -0.00029 0.00068 -0.07277 -0.07201 -2.41714 D78 1.87177 -0.00047 0.00047 -0.07543 -0.07502 1.79675 D79 1.90019 -0.00058 0.00047 -0.08160 -0.08116 1.81903 D80 -0.22556 -0.00053 0.00061 -0.08506 -0.08445 -0.31000 D81 -2.29185 -0.00071 0.00040 -0.08772 -0.08745 -2.37930 D82 -2.33252 -0.00040 0.00053 -0.07751 -0.07689 -2.40941 D83 1.82492 -0.00034 0.00066 -0.08097 -0.08018 1.74474 D84 -0.24137 -0.00052 0.00045 -0.08363 -0.08318 -0.32455 D85 2.69069 -0.00005 -0.00139 -0.01470 -0.01588 2.67481 D86 -1.55255 -0.00040 -0.00152 -0.01978 -0.02151 -1.57406 D87 0.59120 0.00030 -0.00054 -0.01907 -0.01961 0.57159 D88 1.35453 0.00041 0.00069 0.01809 0.01878 1.37331 D89 -0.72168 0.00016 0.00064 0.01744 0.01807 -0.70360 D90 -2.80090 0.00006 0.00028 0.01597 0.01625 -2.78464 D91 1.22697 -0.00015 0.00064 0.01087 0.01151 1.23847 D92 -2.92680 0.00030 0.00076 0.01282 0.01358 -2.91322 D93 -0.85179 0.00013 0.00121 0.01214 0.01334 -0.83845 D94 1.08013 -0.00010 -0.00021 -0.02962 -0.02982 1.05031 D95 -3.12782 -0.00020 -0.00028 -0.02964 -0.02992 3.12544 D96 -1.04021 -0.00013 -0.00026 -0.02907 -0.02933 -1.06955 Item Value Threshold Converged? Maximum Force 0.002646 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.177015 0.001800 NO RMS Displacement 0.040942 0.001200 NO Predicted change in Energy=-1.486519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201638 -1.017288 1.619628 2 6 0 1.798085 -0.369611 0.394285 3 6 0 0.345612 -0.804039 0.383998 4 6 0 -0.053961 -2.152815 -0.189863 5 6 0 1.848132 1.155254 0.400791 6 6 0 0.375845 1.637440 0.574468 7 6 0 0.851836 -3.198459 0.521668 8 6 0 1.417910 -2.516947 1.803589 9 6 0 -0.552453 0.417067 0.324370 10 8 0 -1.175925 0.443369 -0.970790 11 6 0 -2.415964 1.093540 -1.034835 12 8 0 -2.341760 2.497414 -1.073740 13 6 0 -1.842360 2.996927 -2.306828 14 1 0 1.064048 -0.403164 2.508065 15 1 0 2.548743 -0.915325 -0.173843 16 1 0 -1.114792 -2.339731 0.009918 17 1 0 0.065888 -2.183596 -1.276699 18 1 0 2.274372 1.524081 -0.537045 19 1 0 2.485560 1.535065 1.206694 20 1 0 0.201764 2.053969 1.570137 21 1 0 0.120962 2.423489 -0.137322 22 1 0 1.663558 -3.517671 -0.137422 23 1 0 0.289577 -4.102058 0.772723 24 1 0 2.475806 -2.762082 1.950042 25 1 0 0.890965 -2.861825 2.699240 26 1 0 -1.348156 0.367915 1.082590 27 1 0 -3.025379 0.861519 -0.152358 28 1 0 -2.901754 0.709197 -1.942268 29 1 0 -2.483558 2.694959 -3.148022 30 1 0 -1.841476 4.085692 -2.237504 31 1 0 -0.822664 2.647419 -2.503866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508873 0.000000 3 C 1.518235 1.516084 0.000000 4 C 2.477944 2.636497 1.519267 0.000000 5 C 2.573608 1.525700 2.469145 3.861367 0.000000 6 C 2.970164 2.466472 2.449084 3.890368 1.558940 7 C 2.466857 2.985631 2.451217 1.555672 4.467889 8 C 1.526300 2.596483 2.469639 2.504565 3.954491 9 C 2.609962 2.479673 1.516962 2.667813 2.512681 10 O 3.807439 3.371810 2.388839 2.934080 3.396017 11 C 4.958711 4.684165 3.638708 4.102665 4.499705 12 O 5.671246 5.245307 4.499618 5.257366 4.640133 13 C 6.387245 5.646453 5.145397 5.848056 4.933831 14 H 1.088760 2.237856 2.277830 3.404414 2.735700 15 H 2.245356 1.088146 2.275380 2.881962 2.260168 16 H 3.115425 3.537508 2.151991 1.095542 4.598546 17 H 3.322486 3.013841 2.177002 1.093857 4.139841 18 H 3.501507 2.163399 3.160471 4.365917 1.094189 19 H 2.886776 2.181839 3.275303 4.690415 1.095468 20 H 3.230298 3.131232 3.097714 4.567278 2.210336 21 H 4.011693 3.301023 3.277068 4.579947 2.209321 22 H 3.090713 3.195480 3.061480 2.194414 4.707438 23 H 3.326396 4.043510 3.321321 2.200940 5.496067 24 H 2.185631 2.933190 3.290008 3.368994 4.259070 25 H 2.159721 3.513803 3.145193 3.121297 4.726093 26 H 2.951042 3.304018 2.174938 3.106149 3.361697 27 H 4.953537 5.008024 3.798071 4.232841 4.913590 28 H 5.701375 5.358338 4.271625 4.401359 5.315101 29 H 7.077566 6.346022 5.720346 6.176939 5.807607 30 H 7.083673 6.326330 5.963648 6.804927 5.400118 31 H 5.876315 4.936606 4.649429 5.384029 4.218618 6 7 8 9 10 6 C 0.000000 7 C 4.859555 0.000000 8 C 4.455959 1.558275 0.000000 9 C 1.553575 3.883681 3.831300 0.000000 10 O 2.494317 4.427432 4.815458 1.437654 0.000000 11 C 3.268008 5.614488 5.982546 2.403691 1.401614 12 O 3.292647 6.722154 6.896228 3.079639 2.364079 13 C 3.882074 7.324062 7.611025 3.904196 2.958004 14 H 2.894216 3.435765 2.256010 2.838023 4.223332 15 H 3.434831 2.928469 2.784639 3.411876 4.044048 16 H 4.284694 2.206111 3.108575 2.831085 2.951470 17 H 4.257136 2.209476 3.380423 3.115961 2.921750 18 H 2.202888 5.044488 4.747842 3.155702 3.641513 19 H 2.204788 5.054163 4.232607 3.355285 4.397693 20 H 1.093233 5.395358 4.735693 2.190942 3.308832 21 H 1.090634 5.707429 5.464167 2.166190 2.509474 22 H 5.360985 1.093246 2.197570 4.539396 4.944391 23 H 5.743568 1.093460 2.201908 4.618714 5.084136 24 H 5.065356 2.206344 1.095757 4.681896 5.669331 25 H 5.002338 2.203787 1.094899 4.298208 5.354014 26 H 2.200468 4.227721 4.061206 1.100207 2.061972 27 H 3.563517 5.654249 5.914608 2.557376 2.065227 28 H 4.235356 5.952326 6.564979 3.277530 1.998229 29 H 4.811597 7.702198 8.179479 4.579899 3.394098 30 H 4.337930 8.241712 8.399338 4.656565 3.913316 31 H 3.454363 6.792061 7.088372 3.611981 2.707942 11 12 13 14 15 11 C 0.000000 12 O 1.406372 0.000000 13 C 2.360057 1.421063 0.000000 14 H 5.186786 5.730812 6.571987 0.000000 15 H 5.424496 6.031055 6.255967 3.107934 0.000000 16 H 3.817317 5.106637 5.863155 3.839059 3.934995 17 H 4.117973 5.267809 5.616083 4.300081 2.998228 18 H 4.736287 4.748062 4.716873 3.801559 2.481511 19 H 5.407803 5.424898 5.763052 2.733312 2.813234 20 H 3.815862 3.695435 4.483131 2.767806 4.167312 21 H 3.001715 2.635782 2.981648 3.984652 4.128333 22 H 6.221826 7.287010 7.709590 4.130153 2.749015 23 H 6.130371 7.340734 8.026479 4.158489 4.019339 24 H 6.906861 7.746903 8.362636 2.805164 2.815443 25 H 6.365847 7.308032 8.176598 2.472148 3.845997 26 H 2.479967 3.189322 4.317881 2.906075 4.290821 27 H 1.097263 1.998107 3.255955 5.039910 5.850510 28 H 1.098702 2.065346 2.547337 6.063859 5.956031 29 H 2.652296 2.088487 1.099967 7.360380 6.870513 30 H 3.275580 2.031566 1.090971 7.149289 6.967273 31 H 2.666682 2.091749 1.095792 6.163213 5.430335 16 17 18 19 20 16 H 0.000000 17 H 1.753216 0.000000 18 H 5.168621 4.378511 0.000000 19 H 5.422993 5.084338 1.756515 0.000000 20 H 4.844812 5.106848 3.002782 2.370038 0.000000 21 H 4.923112 4.746203 2.367675 2.861293 1.748853 22 H 3.021337 2.372817 5.094316 5.292681 6.007976 23 H 2.379058 2.816143 6.108055 6.065297 6.208080 24 H 4.103030 4.068687 4.959574 4.360979 5.339471 25 H 3.395305 4.116897 5.623480 4.909487 5.090669 26 H 2.921717 3.751796 4.133116 4.009366 2.341523 27 H 3.731579 4.482499 5.354842 5.715867 3.847516 28 H 4.037354 4.197395 5.425031 6.294535 4.876189 29 H 6.098706 5.813934 5.552122 6.708281 5.466520 30 H 6.845805 6.623078 5.137472 6.090274 4.775024 31 H 5.592505 5.063019 3.836914 5.094108 4.242539 21 22 23 24 25 21 H 0.000000 22 H 6.138158 0.000000 23 H 6.590855 1.748627 0.000000 24 H 6.065684 2.363930 2.821562 0.000000 25 H 6.047605 3.012256 2.368821 1.755838 0.000000 26 H 2.805687 5.065237 4.770623 5.017174 4.249522 27 H 3.512754 6.415891 6.040016 6.914738 6.110045 28 H 3.915794 6.478113 6.379963 7.491195 6.977142 29 H 3.990181 8.053513 8.322377 8.964645 8.743897 30 H 3.320369 8.631729 8.980095 9.114082 8.950177 31 H 2.557559 7.056181 7.584758 7.744670 7.769209 26 27 28 29 30 26 H 0.000000 27 H 2.140519 0.000000 28 H 3.417588 1.800628 0.000000 29 H 4.960076 3.553741 2.360505 0.000000 30 H 5.008818 4.018054 3.551349 1.781979 0.000000 31 H 4.281933 3.683881 2.897363 1.782067 1.782570 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.174729 0.674244 -0.604195 2 6 0 -1.495039 1.131642 0.662892 3 6 0 -1.046854 -0.150633 -0.010468 4 6 0 -1.591715 -1.493989 0.444169 5 6 0 -0.397463 2.177729 0.493218 6 6 0 0.661055 1.545852 -0.461018 7 6 0 -3.140454 -1.348394 0.426191 8 6 0 -3.474006 -0.114516 -0.465161 9 6 0 0.353349 0.026711 -0.566486 10 8 0 1.245669 -0.781649 0.219115 11 6 0 2.405964 -1.217212 -0.435502 12 8 0 3.420518 -0.248802 -0.539159 13 6 0 4.045095 0.041835 0.703762 14 1 0 -2.022087 1.261615 -1.508128 15 1 0 -2.054645 1.107006 1.595788 16 1 0 -1.255210 -2.280108 -0.240662 17 1 0 -1.220582 -1.768430 1.435868 18 1 0 0.044934 2.423116 1.463435 19 1 0 -0.791351 3.113391 0.081591 20 1 0 0.641830 2.010586 -1.450366 21 1 0 1.675341 1.672525 -0.080674 22 1 0 -3.526615 -1.209448 1.439483 23 1 0 -3.617576 -2.253031 0.039357 24 1 0 -4.273772 0.490447 -0.023487 25 1 0 -3.827941 -0.425814 -1.453406 26 1 0 0.417223 -0.314635 -1.610449 27 1 0 2.184381 -1.514125 -1.468327 28 1 0 2.759344 -2.083752 0.140151 29 1 0 4.513323 -0.855751 1.133912 30 1 0 4.819928 0.784950 0.509778 31 1 0 3.332755 0.445452 1.432065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7029189 0.4668820 0.4036729 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 285 basis functions, 490 primitive gaussians, 285 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 862.0276351483 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 285 RedAO= T NBF= 285 NBsUse= 285 1.00D-06 NBFU= 285 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) = -580.431962053 A.U. after 11 cycles Convg = 0.2717D-08 -V/T = 2.0095 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 0.000504112 -0.000150094 -0.000583717 2 6 -0.000205537 0.000590768 0.000854005 3 6 -0.000981584 -0.000354545 -0.000175512 4 6 0.001389859 0.000058613 0.000714708 5 6 -0.001385124 -0.000777510 0.000458940 6 6 0.001047879 -0.000432319 -0.001326769 7 6 -0.001237579 0.001510387 0.000904512 8 6 -0.000305919 0.000815327 -0.001631907 9 6 0.001507358 0.000170867 -0.000232265 10 8 0.000221997 -0.001109083 -0.000960243 11 6 0.000701617 -0.000021394 0.000085732 12 8 -0.000203615 0.000658237 -0.000605480 13 6 0.000020164 -0.000338498 0.000109964 14 1 0.000364205 -0.000087219 0.000483619 15 1 0.000426762 0.000077995 0.000058088 16 1 -0.000605719 -0.000067989 0.001422723 17 1 -0.000590995 -0.000270270 -0.000744848 18 1 -0.000599330 -0.000534083 -0.001247491 19 1 0.000888104 0.000703025 -0.000013978 20 1 0.000485099 -0.001043313 0.001594142 21 1 -0.000051531 0.000653102 0.000959456 22 1 0.001079372 0.001186364 -0.000655099 23 1 0.000317673 -0.001017748 -0.000389759 24 1 0.000413493 -0.000516708 0.000674550 25 1 -0.001416935 0.000376066 0.000145077 26 1 -0.001173701 -0.000072302 -0.000093378 27 1 -0.000459645 -0.000119187 0.000600450 28 1 -0.000297293 -0.000125136 -0.000590342 29 1 -0.000270496 -0.000224714 -0.000170550 30 1 -0.000185002 0.000720546 0.000419566 31 1 0.000602308 -0.000259186 -0.000064196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001631907 RMS 0.000725107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001330552 RMS 0.000423101 Search for a local minimum. Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 9 10 DE= -1.70D-03 DEPred=-1.49D-03 R= 1.14D+00 SS= 1.41D+00 RLast= 5.21D-01 DXNew= 8.8331D-01 1.5639D+00 Trust test= 1.14D+00 RLast= 5.21D-01 DXMaxT set to 8.83D-01 Eigenvalues --- 0.00002 0.00588 0.01159 0.01233 0.01441 Eigenvalues --- 0.01471 0.01636 0.01896 0.02008 0.02331 Eigenvalues --- 0.02413 0.02998 0.03235 0.03447 0.04068 Eigenvalues --- 0.04330 0.04695 0.05024 0.05141 0.05507 Eigenvalues --- 0.05576 0.05764 0.05973 0.06464 0.06690 Eigenvalues --- 0.07013 0.07451 0.07472 0.07517 0.07552 Eigenvalues --- 0.07654 0.07927 0.08069 0.08871 0.09709 Eigenvalues --- 0.09886 0.10113 0.10350 0.10546 0.11176 Eigenvalues --- 0.11694 0.12708 0.13856 0.14614 0.14861 Eigenvalues --- 0.15147 0.15999 0.16082 0.16528 0.19274 Eigenvalues --- 0.20028 0.22466 0.23194 0.25042 0.25583 Eigenvalues --- 0.26081 0.28463 0.28841 0.29030 0.29932 Eigenvalues --- 0.30600 0.31178 0.31409 0.31800 0.31936 Eigenvalues --- 0.31980 0.32318 0.32348 0.32353 0.32359 Eigenvalues --- 0.32369 0.32376 0.32406 0.32430 0.32445 Eigenvalues --- 0.32449 0.32486 0.32545 0.32980 0.33851 Eigenvalues --- 0.34235 0.34342 0.41284 0.42546 0.45331 Eigenvalues --- 0.46340 0.532091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is 1.77D-05 Eigenvector: D81 D53 D80 D62 D84 1 0.16516 -0.16109 0.15998 0.15846 0.15711 D71 D56 D79 D65 D63 1 -0.15334 -0.15318 0.15309 0.15306 0.15282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-9.72914084D-04. DIIS coeffs: 7.42219 -6.42219 Maximum step size ( 0.883) exceeded in Quadratic search. -- Step size scaled by 0.028 Iteration 1 RMS(Cart)= 0.07132605 RMS(Int)= 0.00282907 Iteration 2 RMS(Cart)= 0.00358593 RMS(Int)= 0.00052375 Iteration 3 RMS(Cart)= 0.00000520 RMS(Int)= 0.00052372 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052372 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85136 -0.00030 0.00018 0.00165 0.00216 2.85352 R2 2.86905 -0.00019 0.00014 0.00090 0.00083 2.86988 R3 2.88429 -0.00132 -0.00041 0.00009 -0.00037 2.88392 R4 2.05746 0.00030 -0.00014 -0.00155 -0.00170 2.05576 R5 2.86498 0.00005 -0.00003 0.00059 0.00037 2.86535 R6 2.88316 -0.00127 -0.00034 0.00040 0.00005 2.88321 R7 2.05630 0.00023 -0.00015 -0.00160 -0.00175 2.05455 R8 2.87100 -0.00098 -0.00041 -0.00081 -0.00117 2.86982 R9 2.86664 -0.00127 -0.00130 -0.00873 -0.01006 2.85658 R10 2.93979 -0.00133 -0.00074 -0.00443 -0.00512 2.93468 R11 2.07027 0.00086 0.00038 0.00160 0.00197 2.07225 R12 2.06709 0.00068 0.00006 -0.00067 -0.00061 2.06648 R13 2.94597 -0.00105 -0.00041 -0.00231 -0.00268 2.94329 R14 2.06772 0.00066 0.00024 0.00071 0.00096 2.06867 R15 2.07013 0.00075 0.00005 -0.00076 -0.00071 2.06942 R16 2.93583 0.00031 -0.00075 -0.00635 -0.00706 2.92878 R17 2.06591 0.00098 0.00008 -0.00033 -0.00026 2.06566 R18 2.06100 -0.00014 0.00030 0.00196 0.00227 2.06327 R19 2.94471 -0.00090 -0.00068 -0.00431 -0.00503 2.93969 R20 2.06594 0.00085 0.00014 0.00003 0.00017 2.06610 R21 2.06634 0.00059 0.00019 0.00037 0.00055 2.06689 R22 2.07068 0.00061 0.00007 -0.00053 -0.00046 2.07022 R23 2.06906 0.00068 0.00025 0.00092 0.00117 2.07023 R24 2.71677 0.00099 0.00029 0.00261 0.00289 2.71967 R25 2.07909 0.00079 -0.00002 -0.00145 -0.00147 2.07762 R26 2.64867 0.00023 -0.00013 -0.00145 -0.00158 2.64709 R27 2.65766 0.00055 0.00008 0.00066 0.00074 2.65840 R28 2.07353 0.00077 0.00026 0.00071 0.00098 2.07450 R29 2.07625 0.00066 0.00020 0.00053 0.00074 2.07698 R30 2.68542 -0.00024 -0.00017 -0.00070 -0.00087 2.68455 R31 2.07864 0.00035 0.00013 0.00038 0.00051 2.07915 R32 2.06164 0.00074 0.00028 0.00086 0.00114 2.06278 R33 2.07075 0.00065 0.00012 -0.00004 0.00008 2.07083 A1 2.05287 -0.00020 0.00018 0.00065 0.00075 2.05362 A2 2.06066 0.00022 -0.00002 0.00133 0.00104 2.06170 A3 1.89230 -0.00035 -0.00048 -0.00513 -0.00619 1.88610 A4 2.11021 0.00028 0.00024 0.00188 0.00217 2.11238 A5 2.06436 -0.00002 0.00005 0.00041 0.00100 2.06536 A6 2.02474 -0.00013 0.00009 0.00193 0.00215 2.02689 A7 2.07307 0.00018 0.00019 0.00217 0.00202 2.07509 A8 1.89425 0.00010 -0.00040 -0.00479 -0.00560 1.88865 A9 2.11024 -0.00007 0.00040 0.00322 0.00354 2.11378 A10 2.07240 -0.00005 -0.00020 -0.00191 -0.00167 2.07073 A11 1.90817 0.00016 -0.00050 -0.00397 -0.00540 1.90276 A12 2.07014 -0.00003 0.00010 0.00208 0.00205 2.07219 A13 2.10473 0.00002 0.00007 0.00013 -0.00002 2.10470 A14 1.91429 0.00006 -0.00024 -0.00271 -0.00382 1.91047 A15 2.14610 -0.00010 0.00034 0.00278 0.00437 2.15047 A16 1.84505 -0.00023 -0.00110 -0.01036 -0.01377 1.83128 A17 1.91480 0.00006 0.00000 -0.00047 0.00005 1.91485 A18 1.95138 0.00008 0.00070 0.00611 0.00761 1.95899 A19 1.94520 -0.00013 -0.00044 -0.00225 -0.00217 1.94303 A20 1.95167 0.00010 0.00010 0.00179 0.00270 1.95438 A21 1.85717 0.00013 0.00074 0.00518 0.00552 1.86270 A22 1.85316 -0.00006 -0.00076 -0.00673 -0.00952 1.84364 A23 1.92412 -0.00007 -0.00035 -0.00287 -0.00277 1.92135 A24 1.94846 -0.00002 0.00076 0.00661 0.00810 1.95655 A25 1.93813 -0.00009 -0.00021 -0.00065 -0.00036 1.93776 A26 1.93943 0.00011 -0.00002 -0.00015 0.00052 1.93994 A27 1.86190 0.00012 0.00057 0.00378 0.00401 1.86591 A28 1.87907 0.00016 -0.00079 -0.00900 -0.01190 1.86716 A29 1.94948 -0.00016 -0.00107 -0.00722 -0.00799 1.94149 A30 1.95080 -0.00021 0.00127 0.01183 0.01372 1.96452 A31 1.92918 -0.00004 -0.00142 -0.01064 -0.01174 1.91744 A32 1.89805 0.00007 0.00205 0.01437 0.01718 1.91523 A33 1.85728 0.00018 0.00006 0.00127 0.00111 1.85839 A34 1.86901 0.00020 -0.00095 -0.00981 -0.01323 1.85578 A35 1.93139 -0.00015 -0.00093 -0.00680 -0.00724 1.92415 A36 1.94020 -0.00006 0.00117 0.01030 0.01231 1.95251 A37 1.93257 -0.00015 -0.00079 -0.00595 -0.00628 1.92629 A38 1.93834 -0.00003 0.00104 0.00869 0.01059 1.94894 A39 1.85347 0.00018 0.00048 0.00372 0.00384 1.85731 A40 1.85364 0.00012 -0.00092 -0.00830 -0.01172 1.84192 A41 1.95273 -0.00008 0.00092 0.00817 0.00992 1.96265 A42 1.91759 -0.00011 -0.00027 -0.00226 -0.00194 1.91565 A43 1.94210 0.00001 0.00007 0.00145 0.00243 1.94453 A44 1.93945 -0.00012 -0.00042 -0.00320 -0.00306 1.93638 A45 1.85964 0.00018 0.00060 0.00412 0.00430 1.86394 A46 1.84653 -0.00038 -0.00055 -0.00473 -0.00702 1.83951 A47 1.88271 -0.00048 -0.00039 -0.00120 -0.00107 1.88164 A48 1.94455 0.00011 0.00052 0.00693 0.00798 1.95253 A49 1.97119 0.00061 -0.00013 -0.00418 -0.00381 1.96738 A50 1.93510 0.00011 0.00007 -0.00049 0.00008 1.93518 A51 1.88391 0.00001 0.00048 0.00371 0.00383 1.88774 A52 2.01898 0.00103 0.00006 -0.00026 -0.00020 2.01878 A53 2.00163 0.00019 -0.00018 -0.00110 -0.00128 2.00035 A54 1.93535 0.00014 0.00040 0.00236 0.00276 1.93811 A55 1.84071 -0.00011 -0.00001 0.00165 0.00164 1.84235 A56 1.83654 -0.00007 -0.00003 -0.00013 -0.00016 1.83638 A57 1.92802 -0.00018 -0.00026 -0.00169 -0.00196 1.92606 A58 1.92272 0.00003 0.00010 -0.00118 -0.00109 1.92164 A59 1.97515 0.00052 -0.00002 -0.00091 -0.00094 1.97422 A60 1.94146 -0.00015 -0.00022 -0.00094 -0.00116 1.94030 A61 1.87124 -0.00057 -0.00025 0.00026 0.00001 1.87125 A62 1.95081 0.00005 -0.00020 -0.00124 -0.00145 1.94936 A63 1.89973 0.00028 0.00022 0.00032 0.00054 1.90027 A64 1.89375 0.00013 0.00017 0.00074 0.00090 1.89466 A65 1.90602 0.00027 0.00031 0.00092 0.00123 1.90725 D1 -2.90194 -0.00010 -0.00125 -0.01374 -0.01635 -2.91829 D2 -0.25862 -0.00010 -0.00114 -0.00982 -0.01172 -0.27034 D3 -0.24469 -0.00011 -0.00080 -0.00853 -0.01008 -0.25477 D4 2.39862 -0.00012 -0.00070 -0.00462 -0.00544 2.39318 D5 0.05160 -0.00001 -0.00010 -0.00109 -0.00117 0.05042 D6 2.63482 0.00000 -0.00010 0.00110 0.00173 2.63654 D7 -2.41606 0.00015 0.00016 0.00284 0.00283 -2.41323 D8 0.16716 0.00016 0.00016 0.00504 0.00573 0.17289 D9 -0.99099 0.00021 0.00788 0.06666 0.07465 -0.91634 D10 1.13125 0.00025 0.00792 0.06785 0.07577 1.20702 D11 -3.09009 0.00035 0.00907 0.07661 0.08613 -3.00396 D12 0.14796 0.00018 0.00761 0.06426 0.07160 0.21956 D13 2.27021 0.00021 0.00765 0.06545 0.07272 2.34292 D14 -1.95113 0.00031 0.00880 0.07422 0.08307 -1.86806 D15 2.63599 0.00016 0.00745 0.06118 0.06835 2.70434 D16 -1.52495 0.00019 0.00749 0.06237 0.06947 -1.45548 D17 0.53690 0.00029 0.00864 0.07114 0.07983 0.61673 D18 2.69400 0.00005 0.00034 0.00038 0.00136 2.69536 D19 0.04155 0.00012 -0.00006 -0.00076 -0.00086 0.04070 D20 0.20953 0.00009 0.00073 0.00627 0.00753 0.21706 D21 -2.44292 0.00016 0.00032 0.00513 0.00531 -2.43761 D22 -1.01799 0.00019 0.00665 0.06034 0.06711 -0.95088 D23 -3.11881 0.00037 0.00755 0.06673 0.07467 -3.04414 D24 1.09817 0.00028 0.00658 0.05969 0.06630 1.16447 D25 0.12074 0.00018 0.00654 0.05869 0.06506 0.18580 D26 -1.98007 0.00036 0.00744 0.06508 0.07262 -1.90745 D27 2.23691 0.00027 0.00647 0.05803 0.06425 2.30115 D28 2.62167 0.00013 0.00643 0.05521 0.06139 2.68306 D29 0.52086 0.00031 0.00733 0.06160 0.06895 0.58981 D30 -1.54535 0.00022 0.00636 0.05456 0.06058 -1.48477 D31 -0.22930 -0.00016 -0.00745 -0.06249 -0.06967 -0.29897 D32 1.87012 -0.00041 -0.00862 -0.07142 -0.08009 1.79004 D33 -2.35692 -0.00017 -0.00727 -0.06153 -0.06844 -2.42536 D34 0.91370 -0.00018 -0.00762 -0.06400 -0.07159 0.84210 D35 3.01312 -0.00044 -0.00879 -0.07293 -0.08201 2.93111 D36 -1.21392 -0.00020 -0.00745 -0.06304 -0.07036 -1.28428 D37 -2.78332 -0.00021 -0.00734 -0.06439 -0.07162 -2.85493 D38 -0.68389 -0.00046 -0.00851 -0.07332 -0.08203 -0.76592 D39 1.37226 -0.00022 -0.00716 -0.06343 -0.07039 1.30187 D40 0.95496 -0.00036 -0.00650 -0.05843 -0.06505 0.88991 D41 3.06893 -0.00010 -0.00716 -0.06656 -0.07387 2.99506 D42 -1.14952 -0.00032 -0.00653 -0.05877 -0.06521 -1.21473 D43 -0.18638 -0.00027 -0.00647 -0.05796 -0.06438 -0.25076 D44 1.92759 -0.00001 -0.00713 -0.06609 -0.07320 1.85438 D45 -2.29086 -0.00023 -0.00650 -0.05831 -0.06454 -2.35540 D46 -2.82496 -0.00024 -0.00679 -0.05819 -0.06510 -2.89006 D47 -0.71099 0.00001 -0.00745 -0.06633 -0.07392 -0.78492 D48 1.35374 -0.00020 -0.00682 -0.05854 -0.06526 1.28848 D49 0.31761 0.00028 0.01209 0.10165 0.11353 0.43114 D50 -1.79028 0.00042 0.01421 0.11895 0.13322 -1.65706 D51 2.43774 0.00033 0.01346 0.11217 0.12532 2.56306 D52 -1.76181 0.00042 0.01301 0.10973 0.12286 -1.63895 D53 2.41349 0.00056 0.01513 0.12703 0.14255 2.55604 D54 0.35832 0.00047 0.01439 0.12025 0.13465 0.49297 D55 2.44504 0.00028 0.01230 0.10347 0.11550 2.56053 D56 0.33715 0.00042 0.01442 0.12077 0.13519 0.47234 D57 -1.71802 0.00033 0.01367 0.11399 0.12728 -1.59073 D58 -0.23524 -0.00037 -0.01050 -0.09407 -0.10430 -0.33953 D59 1.88578 -0.00041 -0.01348 -0.11769 -0.13115 1.75462 D60 -2.31864 -0.00044 -0.01326 -0.11296 -0.12591 -2.44455 D61 1.85647 -0.00054 -0.01151 -0.10200 -0.11358 1.74290 D62 -2.30570 -0.00058 -0.01448 -0.12562 -0.14043 -2.44613 D63 -0.22693 -0.00060 -0.01426 -0.12089 -0.13519 -0.36212 D64 -2.35719 -0.00037 -0.01094 -0.09778 -0.10844 -2.46563 D65 -0.23617 -0.00041 -0.01391 -0.12140 -0.13530 -0.37147 D66 1.84260 -0.00044 -0.01369 -0.11667 -0.13005 1.71255 D67 0.25889 0.00042 0.01046 0.09369 0.10411 0.36299 D68 -1.79676 0.00091 0.01136 0.10039 0.11179 -1.68497 D69 2.36951 0.00038 0.01078 0.09888 0.10946 2.47897 D70 -1.87473 0.00054 0.01319 0.11490 0.12821 -1.74651 D71 2.35281 0.00103 0.01409 0.12160 0.13590 2.48871 D72 0.23589 0.00050 0.01352 0.12009 0.13357 0.36946 D73 2.37558 0.00030 0.01270 0.11094 0.12354 2.49912 D74 0.31994 0.00079 0.01360 0.11764 0.13123 0.45116 D75 -1.79698 0.00026 0.01303 0.11614 0.12890 -1.66808 D76 -0.28811 -0.00036 -0.01220 -0.10284 -0.11485 -0.40296 D77 -2.41714 -0.00034 -0.01279 -0.10835 -0.12087 -2.53801 D78 1.79675 -0.00049 -0.01332 -0.11238 -0.12585 1.67091 D79 1.81903 -0.00051 -0.01441 -0.12070 -0.13518 1.68384 D80 -0.31000 -0.00048 -0.01499 -0.12621 -0.14120 -0.45120 D81 -2.37930 -0.00064 -0.01553 -0.13024 -0.14618 -2.52548 D82 -2.40941 -0.00039 -0.01365 -0.11438 -0.12773 -2.53714 D83 1.74474 -0.00037 -0.01423 -0.11989 -0.13375 1.61099 D84 -0.32455 -0.00052 -0.01477 -0.12392 -0.13873 -0.46328 D85 2.67481 0.00025 -0.00282 -0.01356 -0.01564 2.65917 D86 -1.57406 -0.00018 -0.00382 -0.02252 -0.02706 -1.60112 D87 0.57159 0.00038 -0.00348 -0.02325 -0.02675 0.54484 D88 1.37331 0.00006 0.00333 0.02047 0.02380 1.39711 D89 -0.70360 -0.00008 0.00321 0.01965 0.02286 -0.68074 D90 -2.78464 -0.00012 0.00289 0.01883 0.02172 -2.76292 D91 1.23847 -0.00030 0.00204 0.00949 0.01153 1.25000 D92 -2.91322 -0.00006 0.00241 0.01169 0.01410 -2.89912 D93 -0.83845 -0.00016 0.00237 0.00934 0.01171 -0.82674 D94 1.05031 0.00001 -0.00529 -0.04072 -0.04601 1.00429 D95 3.12544 -0.00008 -0.00531 -0.04070 -0.04601 3.07943 D96 -1.06955 -0.00008 -0.00521 -0.04013 -0.04534 -1.11489 Item Value Threshold Converged? Maximum Force 0.001331 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.306461 0.001800 NO RMS Displacement 0.071729 0.001200 NO Predicted change in Energy=-2.800933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205269 -1.009556 1.619700 2 6 0 1.773324 -0.384168 0.368161 3 6 0 0.319540 -0.813689 0.401713 4 6 0 -0.097092 -2.173408 -0.131081 5 6 0 1.819520 1.140605 0.340267 6 6 0 0.363986 1.610070 0.635065 7 6 0 0.899068 -3.176947 0.511004 8 6 0 1.411169 -2.508515 1.819013 9 6 0 -0.568225 0.408132 0.337850 10 8 0 -1.145299 0.464596 -0.979365 11 6 0 -2.388532 1.103571 -1.070248 12 8 0 -2.324502 2.508610 -1.097677 13 6 0 -1.812097 3.019761 -2.320082 14 1 0 1.093344 -0.382015 2.501238 15 1 0 2.509709 -0.938525 -0.208443 16 1 0 -1.129390 -2.388230 0.170102 17 1 0 -0.072877 -2.215053 -1.223553 18 1 0 2.153012 1.488693 -0.642573 19 1 0 2.521939 1.545092 1.076623 20 1 0 0.250971 1.918801 1.677550 21 1 0 0.068180 2.465779 0.024850 22 1 0 1.732875 -3.370054 -0.169333 23 1 0 0.430969 -4.145448 0.708957 24 1 0 2.458040 -2.764525 2.015652 25 1 0 0.833748 -2.849713 2.685227 26 1 0 -1.387677 0.357662 1.069076 27 1 0 -3.020673 0.860752 -0.206213 28 1 0 -2.848439 0.723732 -1.993399 29 1 0 -2.413598 2.679590 -3.176237 30 1 0 -1.864320 4.108543 -2.262134 31 1 0 -0.771844 2.715557 -2.481911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510016 0.000000 3 C 1.518675 1.516280 0.000000 4 C 2.473041 2.636110 1.518646 0.000000 5 C 2.576323 1.525727 2.464342 3.857233 0.000000 6 C 2.922277 2.456513 2.435372 3.887708 1.557524 7 C 2.453681 2.929905 2.435731 1.552964 4.417876 8 C 1.526106 2.597880 2.464311 2.487974 3.958473 9 C 2.607348 2.472147 1.511639 2.665748 2.497568 10 O 3.801767 3.324844 2.384773 2.962666 3.314901 11 C 4.961505 4.647950 3.629905 4.107472 4.438314 12 O 5.676347 5.225803 4.502977 5.274179 4.594784 13 C 6.392321 5.627488 5.162110 5.890838 4.878250 14 H 1.087862 2.238838 2.278843 3.399313 2.741440 15 H 2.246935 1.087220 2.276997 2.885538 2.258368 16 H 3.074526 3.532880 2.152259 1.096585 4.601923 17 H 3.342300 3.048631 2.181582 1.093534 4.157780 18 H 3.501049 2.161794 3.122998 4.328461 1.094695 19 H 2.924856 2.187324 3.296956 4.705859 1.095090 20 H 3.080471 3.055442 3.016449 4.487590 2.203238 21 H 3.989294 3.338798 3.310607 4.644748 2.218730 22 H 3.008482 3.034148 2.976342 2.186825 4.540181 23 H 3.356011 4.008153 3.347750 2.207590 5.477806 24 H 2.192289 2.974755 3.314173 3.389186 4.297052 25 H 2.158600 3.511484 3.102296 3.042276 4.732147 26 H 2.982590 3.321675 2.175322 3.084202 3.380869 27 H 4.968963 4.986195 3.785544 4.214154 4.878978 28 H 5.700116 5.307080 4.258675 4.408124 5.235420 29 H 7.050320 6.283286 5.698664 6.179868 5.714330 30 H 7.119407 6.351012 6.007803 6.864939 5.399243 31 H 5.882912 4.920273 4.686361 5.466596 4.142503 6 7 8 9 10 6 C 0.000000 7 C 4.818426 0.000000 8 C 4.411470 1.555615 0.000000 9 C 1.549841 3.877592 3.823438 0.000000 10 O 2.489264 4.434126 4.817244 1.439186 0.000000 11 C 3.277345 5.624190 5.986044 2.404141 1.400778 12 O 3.322309 6.730885 6.901729 3.091481 2.362734 13 C 3.931343 7.332438 7.621245 3.928412 2.961589 14 H 2.825415 3.436629 2.255759 2.839964 4.224082 15 H 3.436709 2.849964 2.789666 3.403762 3.990257 16 H 4.293339 2.202937 3.031141 2.857042 3.075734 17 H 4.275146 2.208756 3.397899 3.092645 2.896591 18 H 2.201750 4.967022 4.752621 3.087713 3.470023 19 H 2.203623 5.025066 4.268100 3.374548 4.340875 20 H 1.093098 5.267590 4.578995 2.178990 3.335188 21 H 1.091834 5.724253 5.455844 2.176440 2.546707 22 H 5.227098 1.093335 2.190723 4.452751 4.862569 23 H 5.756382 1.093754 2.207389 4.676666 5.156312 24 H 5.042635 2.205550 1.095512 4.694577 5.690466 25 H 4.930873 2.199681 1.095518 4.253148 5.322641 26 H 2.196638 4.246658 4.075649 1.099428 2.065501 27 H 3.567232 5.672899 5.924080 2.552522 2.066816 28 H 4.244301 5.960800 6.567052 3.276233 1.999025 29 H 4.835791 7.672583 8.154619 4.573153 3.367644 30 H 4.427355 8.270730 8.436234 4.704553 3.929483 31 H 3.496820 6.816970 7.110163 3.649208 2.732021 11 12 13 14 15 11 C 0.000000 12 O 1.406765 0.000000 13 C 2.359268 1.420601 0.000000 14 H 5.204416 5.743655 6.577141 0.000000 15 H 5.376396 6.003588 6.229370 3.107759 0.000000 16 H 3.913640 5.197557 5.992784 3.794686 3.935477 17 H 4.049572 5.234373 5.624104 4.312096 3.054459 18 H 4.577865 4.614703 4.569496 3.808673 2.491403 19 H 5.377427 5.398512 5.700537 2.790010 2.796408 20 H 3.896405 3.831817 4.631352 2.584919 4.101607 21 H 3.015010 2.643261 3.056312 3.910676 4.195804 22 H 6.149063 7.202973 7.617236 4.058243 2.552907 23 H 6.218308 7.425162 8.096087 4.220716 3.930284 24 H 6.926342 7.769909 8.395869 2.788287 2.878115 25 H 6.333652 7.279872 8.155019 2.488128 3.851599 26 H 2.476852 3.193593 4.330507 2.958661 4.301369 27 H 1.097779 1.998700 3.254292 5.079360 5.815713 28 H 1.099091 2.064611 2.540172 6.079646 5.887182 29 H 2.630524 2.087483 1.100237 7.342057 6.792460 30 H 3.274942 2.031628 1.091574 7.183495 6.987322 31 H 2.684208 2.090377 1.095835 6.156757 5.411983 16 17 18 19 20 16 H 0.000000 17 H 1.757409 0.000000 18 H 5.144427 4.360029 0.000000 19 H 5.442886 5.114936 1.759239 0.000000 20 H 4.767422 5.060635 3.030796 2.378669 0.000000 21 H 5.001667 4.846504 2.397222 2.823973 1.750433 22 H 3.044956 2.388754 4.899785 5.131636 5.794739 23 H 2.410996 2.777567 6.044469 6.073679 6.143751 24 H 4.051828 4.147277 5.024845 4.411197 5.188353 25 H 3.223776 4.062428 5.624632 4.975129 4.908541 26 H 2.900825 3.688321 4.092121 4.085970 2.343622 27 H 3.778153 4.380075 5.229889 5.730143 3.920674 28 H 4.161751 4.114957 5.236832 6.240243 4.950798 29 H 6.207252 5.766237 5.356456 6.613126 5.589095 30 H 6.975955 6.654006 5.062169 6.079296 4.979010 31 H 5.762781 5.136433 3.666489 4.988202 4.356844 21 22 23 24 25 21 H 0.000000 22 H 6.071727 0.000000 23 H 6.656421 1.751453 0.000000 24 H 6.085294 2.380481 2.779103 0.000000 25 H 5.993176 3.037713 2.397249 1.758952 0.000000 26 H 2.766602 5.016709 4.869821 5.043173 4.223024 27 H 3.488627 6.363748 6.149260 6.935100 6.081491 28 H 3.951548 6.408958 6.462674 7.509937 6.943886 29 H 4.056095 7.926721 8.352690 8.962531 8.687648 30 H 3.415191 8.558566 9.067751 9.177217 8.953954 31 H 2.655538 6.975407 7.661709 7.790476 7.762054 26 27 28 29 30 26 H 0.000000 27 H 2.132167 0.000000 28 H 3.412710 1.800687 0.000000 29 H 4.946367 3.535217 2.326709 0.000000 30 H 5.039172 4.013990 3.535202 1.783031 0.000000 31 H 4.306789 3.698153 2.918605 1.782902 1.783877 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.172391 0.690222 -0.591853 2 6 0 -1.474011 1.102042 0.682046 3 6 0 -1.049404 -0.165871 -0.032944 4 6 0 -1.613836 -1.513224 0.382195 5 6 0 -0.356565 2.130207 0.533609 6 6 0 0.624181 1.535032 -0.519854 7 6 0 -3.148439 -1.293155 0.473086 8 6 0 -3.474702 -0.095028 -0.463920 9 6 0 0.345211 0.012043 -0.588325 10 8 0 1.246273 -0.755532 0.230316 11 6 0 2.405642 -1.213606 -0.408598 12 8 0 3.424896 -0.252022 -0.532963 13 6 0 4.055262 0.055453 0.702434 14 1 0 -2.023092 1.301549 -1.479227 15 1 0 -2.023621 1.061294 1.619231 16 1 0 -1.363172 -2.267811 -0.372965 17 1 0 -1.193911 -1.863954 1.329015 18 1 0 0.144546 2.282233 1.494927 19 1 0 -0.735012 3.106776 0.213745 20 1 0 0.469580 1.985502 -1.503743 21 1 0 1.671031 1.706845 -0.261617 22 1 0 -3.437139 -1.061326 1.501817 23 1 0 -3.706181 -2.190504 0.190269 24 1 0 -4.292942 0.513998 -0.064275 25 1 0 -3.794213 -0.445773 -1.451366 26 1 0 0.424389 -0.354712 -1.621749 27 1 0 2.188438 -1.537629 -1.434731 28 1 0 2.755294 -2.066023 0.190676 29 1 0 4.479621 -0.846900 1.167408 30 1 0 4.864533 0.755520 0.486751 31 1 0 3.356812 0.516664 1.409758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7297480 0.4657198 0.4052503 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 285 basis functions, 490 primitive gaussians, 285 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 863.3247684327 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 285 RedAO= T NBF= 285 NBsUse= 285 1.00D-06 NBFU= 285 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) = -580.434524859 A.U. after 11 cycles Convg = 0.3321D-08 -V/T = 2.0094 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 0.001154253 0.000104250 -0.000355614 2 6 0.000230475 0.000795013 0.001322354 3 6 -0.001308333 -0.001712044 -0.000422216 4 6 0.002231906 -0.000399523 0.000405578 5 6 -0.002167046 -0.000543227 0.000696631 6 6 0.001488077 0.000438844 -0.001566333 7 6 -0.002068997 0.001183754 0.001635339 8 6 -0.000213830 0.000520521 -0.002613504 9 6 0.000815291 0.002109074 -0.000945535 10 8 0.000098209 -0.001893309 -0.000285557 11 6 0.000318100 0.000428024 0.000046121 12 8 -0.000859342 0.000449002 -0.000621649 13 6 0.000230395 -0.000057884 0.000289392 14 1 0.000182285 -0.000148087 0.000886763 15 1 0.000609474 -0.000033550 -0.000320263 16 1 -0.000297813 -0.000056265 0.001325449 17 1 -0.000620891 -0.000191515 -0.000786586 18 1 -0.000760593 -0.000629079 -0.001016498 19 1 0.001078690 0.000703577 -0.000015967 20 1 0.000630886 -0.000850319 0.001783897 21 1 0.000009479 -0.000260263 0.000894180 22 1 0.000910136 0.000913979 -0.000692859 23 1 0.000295884 -0.000627246 -0.000342153 24 1 0.000529052 -0.000337446 0.000769518 25 1 -0.001196109 0.000431539 0.000097638 26 1 -0.001537184 -0.000255861 0.000016478 27 1 -0.000075043 -0.000220807 0.000373292 28 1 -0.000201753 -0.000035717 -0.000455120 29 1 -0.000078144 -0.000007974 -0.000151035 30 1 -0.000057455 0.000348722 0.000332915 31 1 0.000629941 -0.000166185 -0.000284657 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613504 RMS 0.000888066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001548691 RMS 0.000443718 Search for a local minimum. Step number 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -2.56D-03 DEPred=-2.80D-03 R= 9.15D-01 SS= 1.41D+00 RLast= 8.83D-01 DXNew= 1.4855D+00 2.6497D+00 Trust test= 9.15D-01 RLast= 8.83D-01 DXMaxT set to 1.49D+00 Eigenvalues --- 0.00081 0.00617 0.01150 0.01226 0.01442 Eigenvalues --- 0.01470 0.01637 0.01899 0.02012 0.02341 Eigenvalues --- 0.02428 0.03032 0.03272 0.03471 0.04044 Eigenvalues --- 0.04457 0.04740 0.05055 0.05180 0.05565 Eigenvalues --- 0.05618 0.05795 0.06074 0.06379 0.06664 Eigenvalues --- 0.06935 0.07327 0.07375 0.07398 0.07489 Eigenvalues --- 0.07544 0.07881 0.08024 0.08783 0.09702 Eigenvalues --- 0.09885 0.10122 0.10344 0.10551 0.11086 Eigenvalues --- 0.11656 0.12703 0.13807 0.14604 0.14835 Eigenvalues --- 0.15083 0.15999 0.16080 0.16528 0.19152 Eigenvalues --- 0.19908 0.22373 0.23075 0.25043 0.25573 Eigenvalues --- 0.26023 0.28437 0.28715 0.28990 0.29855 Eigenvalues --- 0.30488 0.31097 0.31272 0.31772 0.31938 Eigenvalues --- 0.31980 0.32305 0.32348 0.32353 0.32361 Eigenvalues --- 0.32373 0.32376 0.32409 0.32429 0.32442 Eigenvalues --- 0.32449 0.32485 0.32542 0.32962 0.33845 Eigenvalues --- 0.34221 0.34343 0.41312 0.42631 0.45330 Eigenvalues --- 0.46457 0.538451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.83396713D-04. DIIS coeffs: 4.13151 -5.76703 2.63552 Maximum step size ( 1.486) exceeded in Quadratic search. -- Step size scaled by 0.904 Iteration 1 RMS(Cart)= 0.12854677 RMS(Int)= 0.01407515 Iteration 2 RMS(Cart)= 0.01674310 RMS(Int)= 0.00097188 Iteration 3 RMS(Cart)= 0.00024190 RMS(Int)= 0.00094169 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00094169 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85352 -0.00017 0.00368 -0.00339 0.00094 2.85445 R2 2.86988 0.00018 0.00050 0.00743 0.00773 2.87761 R3 2.88392 -0.00117 0.00444 -0.00491 -0.00062 2.88330 R4 2.05576 0.00061 -0.00286 0.00080 -0.00206 2.05370 R5 2.86535 0.00028 0.00151 0.00531 0.00624 2.87160 R6 2.88321 -0.00107 0.00470 -0.00427 0.00065 2.88386 R7 2.05455 0.00060 -0.00294 0.00153 -0.00141 2.05313 R8 2.86982 -0.00063 0.00220 -0.00265 -0.00048 2.86935 R9 2.85658 0.00048 -0.01102 0.00019 -0.01095 2.84563 R10 2.93468 -0.00155 -0.00461 -0.01191 -0.01620 2.91847 R11 2.07225 0.00065 0.00054 0.00381 0.00434 2.07659 R12 2.06648 0.00078 -0.00248 0.00436 0.00188 2.06835 R13 2.94329 -0.00137 -0.00202 -0.01325 -0.01524 2.92806 R14 2.06867 0.00048 -0.00053 0.00339 0.00286 2.07153 R15 2.06942 0.00094 -0.00268 0.00402 0.00135 2.07077 R16 2.92878 0.00062 -0.00991 -0.00395 -0.01414 2.91464 R17 2.06566 0.00140 -0.00174 0.00331 0.00157 2.06723 R18 2.06327 -0.00071 0.00234 0.00065 0.00299 2.06625 R19 2.93969 -0.00111 -0.00509 -0.01116 -0.01612 2.92356 R20 2.06610 0.00097 -0.00141 0.00322 0.00181 2.06791 R21 2.06689 0.00037 -0.00094 0.00316 0.00222 2.06912 R22 2.07022 0.00073 -0.00224 0.00367 0.00142 2.07164 R23 2.07023 0.00057 -0.00008 0.00344 0.00336 2.07359 R24 2.71967 0.00062 0.00437 -0.00124 0.00313 2.72279 R25 2.07762 0.00117 -0.00384 0.00471 0.00087 2.07849 R26 2.64709 0.00047 -0.00274 0.00210 -0.00064 2.64644 R27 2.65840 0.00057 0.00104 0.00114 0.00218 2.66058 R28 2.07450 0.00039 -0.00079 0.00316 0.00238 2.07688 R29 2.07698 0.00048 -0.00064 0.00259 0.00195 2.07893 R30 2.68455 0.00012 -0.00020 -0.00170 -0.00189 2.68265 R31 2.07915 0.00016 -0.00035 0.00143 0.00108 2.08023 R32 2.06278 0.00037 -0.00050 0.00350 0.00300 2.06577 R33 2.07083 0.00068 -0.00138 0.00278 0.00140 2.07223 A1 2.05362 -0.00007 -0.00026 0.00322 0.00341 2.05704 A2 2.06170 0.00019 0.00326 0.00236 0.00477 2.06647 A3 1.88610 -0.00050 -0.01111 -0.00534 -0.01674 1.86937 A4 2.11238 0.00039 0.00287 0.00801 0.01053 2.12291 A5 2.06536 -0.00007 0.00215 -0.00552 -0.00273 2.06262 A6 2.02689 0.00003 0.00488 0.00274 0.00733 2.03422 A7 2.07509 0.00005 0.00317 0.00412 0.00694 2.08203 A8 1.88865 0.00010 -0.01048 -0.00226 -0.01410 1.87455 A9 2.11378 -0.00020 0.00462 0.00418 0.00893 2.12270 A10 2.07073 -0.00002 -0.00207 -0.00657 -0.00768 2.06304 A11 1.90276 -0.00003 -0.00859 -0.00314 -0.01282 1.88994 A12 2.07219 0.00001 0.00445 0.00605 0.00974 2.08193 A13 2.10470 0.00008 -0.00096 0.00497 0.00417 2.10888 A14 1.91047 -0.00023 -0.00762 -0.00628 -0.01593 1.89454 A15 2.15047 0.00016 0.00787 0.00092 0.01093 2.16140 A16 1.83128 0.00002 -0.02417 0.00444 -0.02223 1.80905 A17 1.91485 -0.00018 0.00017 -0.00837 -0.00810 1.90674 A18 1.95899 0.00012 0.01208 0.00670 0.01976 1.97875 A19 1.94303 -0.00024 -0.00019 -0.01550 -0.01545 1.92758 A20 1.95438 0.00011 0.00627 0.00569 0.01291 1.96728 A21 1.86270 0.00016 0.00566 0.00618 0.01153 1.87422 A22 1.84364 0.00035 -0.01671 0.00063 -0.02085 1.82280 A23 1.92135 -0.00028 -0.00318 -0.00912 -0.01162 1.90973 A24 1.95655 -0.00011 0.01267 0.00775 0.02230 1.97886 A25 1.93776 -0.00024 0.00176 -0.01087 -0.00815 1.92961 A26 1.93994 0.00008 0.00178 0.00547 0.00886 1.94880 A27 1.86591 0.00019 0.00365 0.00558 0.00851 1.87443 A28 1.86716 0.00020 -0.02304 -0.00286 -0.03121 1.83595 A29 1.94149 -0.00025 -0.00823 -0.00962 -0.01751 1.92398 A30 1.96452 -0.00014 0.02177 0.00270 0.02645 1.99098 A31 1.91744 0.00014 -0.01419 -0.00742 -0.02128 1.89616 A32 1.91523 -0.00024 0.02108 0.00926 0.03263 1.94786 A33 1.85839 0.00028 0.00230 0.00785 0.00950 1.86789 A34 1.85578 0.00016 -0.02470 0.00022 -0.02696 1.82882 A35 1.92415 -0.00019 -0.00799 -0.01160 -0.01960 1.90455 A36 1.95251 -0.00003 0.01916 0.00599 0.02608 1.97859 A37 1.92629 -0.00015 -0.00716 -0.00711 -0.01448 1.91181 A38 1.94894 0.00006 0.01596 0.00691 0.02391 1.97284 A39 1.85731 0.00014 0.00441 0.00501 0.00923 1.86654 A40 1.84192 0.00039 -0.02088 0.00650 -0.01730 1.82462 A41 1.96265 -0.00016 0.01570 0.00569 0.02236 1.98501 A42 1.91565 -0.00034 -0.00191 -0.01101 -0.01261 1.90305 A43 1.94453 0.00010 0.00590 0.00787 0.01487 1.95940 A44 1.93638 -0.00020 -0.00306 -0.01388 -0.01669 1.91969 A45 1.86394 0.00019 0.00407 0.00398 0.00774 1.87168 A46 1.83951 -0.00056 -0.01250 -0.00201 -0.01900 1.82051 A47 1.88164 -0.00048 0.00225 -0.01135 -0.00809 1.87355 A48 1.95253 0.00024 0.01565 0.00264 0.01977 1.97229 A49 1.96738 0.00058 -0.00905 -0.00175 -0.00986 1.95752 A50 1.93518 0.00023 -0.00065 0.00749 0.00834 1.94351 A51 1.88774 -0.00003 0.00446 0.00431 0.00789 1.89563 A52 2.01878 0.00146 -0.00141 0.00315 0.00175 2.02053 A53 2.00035 -0.00003 -0.00119 0.00103 -0.00016 2.00019 A54 1.93811 0.00003 0.00244 0.00088 0.00332 1.94143 A55 1.84235 -0.00012 0.00472 -0.00388 0.00085 1.84320 A56 1.83638 0.00001 0.00000 -0.00202 -0.00202 1.83437 A57 1.92606 0.00004 -0.00200 -0.00002 -0.00202 1.92404 A58 1.92164 0.00009 -0.00436 0.00438 0.00002 1.92166 A59 1.97422 0.00111 -0.00235 0.00607 0.00373 1.97794 A60 1.94030 0.00010 -0.00028 -0.00096 -0.00123 1.93906 A61 1.87125 -0.00055 0.00341 -0.00607 -0.00266 1.86859 A62 1.94936 0.00033 -0.00136 -0.00008 -0.00144 1.94792 A63 1.90027 0.00013 -0.00141 0.00298 0.00157 1.90184 A64 1.89466 -0.00008 0.00032 0.00115 0.00147 1.89613 A65 1.90725 0.00006 -0.00072 0.00311 0.00240 1.90965 D1 -2.91829 -0.00041 -0.02955 -0.01081 -0.04277 -2.96106 D2 -0.27034 -0.00030 -0.01782 -0.01211 -0.03102 -0.30135 D3 -0.25477 -0.00031 -0.01778 -0.01223 -0.03147 -0.28624 D4 2.39318 -0.00020 -0.00606 -0.01353 -0.01972 2.37347 D5 0.05042 -0.00008 -0.00194 0.00038 -0.00136 0.04907 D6 2.63654 0.00019 0.00626 0.00644 0.01419 2.65073 D7 -2.41323 0.00021 0.00589 0.00703 0.01279 -2.40045 D8 0.17289 0.00049 0.01410 0.01309 0.02833 0.20122 D9 -0.91634 0.00010 0.10552 -0.00321 0.10245 -0.81390 D10 1.20702 0.00038 0.10818 0.01403 0.12228 1.32930 D11 -3.00396 0.00029 0.12202 0.01529 0.13775 -2.86621 D12 0.21956 0.00000 0.10048 -0.00363 0.09641 0.31597 D13 2.34292 0.00029 0.10314 0.01361 0.11624 2.45917 D14 -1.86806 0.00020 0.11697 0.01486 0.13172 -1.73634 D15 2.70434 -0.00007 0.09342 -0.00399 0.08908 2.79342 D16 -1.45548 0.00021 0.09607 0.01325 0.10892 -1.34656 D17 0.61673 0.00012 0.10991 0.01451 0.12439 0.74111 D18 2.69536 0.00017 -0.00077 0.00412 0.00441 2.69977 D19 0.04070 0.00010 -0.00160 0.00493 0.00328 0.04398 D20 0.21706 0.00033 0.01156 0.01333 0.02577 0.24282 D21 -2.43761 0.00026 0.01073 0.01414 0.02464 -2.41297 D22 -0.95088 0.00010 0.10072 0.01202 0.11318 -0.83770 D23 -3.04414 0.00033 0.10999 0.02946 0.14038 -2.90376 D24 1.16447 0.00036 0.09939 0.02355 0.12312 1.28759 D25 0.18580 0.00020 0.09638 0.01443 0.11036 0.29616 D26 -1.90745 0.00043 0.10566 0.03187 0.13756 -1.76989 D27 2.30115 0.00046 0.09505 0.02596 0.12029 2.42145 D28 2.68306 -0.00004 0.08748 0.01017 0.09731 2.78037 D29 0.58981 0.00019 0.09675 0.02761 0.12450 0.71431 D30 -1.48477 0.00022 0.08614 0.02170 0.10724 -1.37753 D31 -0.29897 0.00011 -0.09725 0.00279 -0.09425 -0.39322 D32 1.79004 -0.00026 -0.11099 -0.01725 -0.12826 1.66178 D33 -2.42536 -0.00011 -0.09613 -0.01083 -0.10661 -2.53197 D34 0.84210 -0.00008 -0.10034 -0.00278 -0.10305 0.73905 D35 2.93111 -0.00046 -0.11408 -0.02282 -0.13706 2.79405 D36 -1.28428 -0.00030 -0.09922 -0.01639 -0.11541 -1.39970 D37 -2.85493 -0.00011 -0.10421 -0.00548 -0.10968 -2.96461 D38 -0.76592 -0.00049 -0.11795 -0.02552 -0.14368 -0.90960 D39 1.30187 -0.00033 -0.10309 -0.01909 -0.12204 1.17983 D40 0.88991 -0.00042 -0.09685 -0.02802 -0.12526 0.76465 D41 2.99506 -0.00029 -0.11292 -0.03693 -0.15046 2.84460 D42 -1.21473 -0.00049 -0.09694 -0.03730 -0.13423 -1.34896 D43 -0.25076 -0.00014 -0.09536 -0.02159 -0.11649 -0.36725 D44 1.85438 0.00000 -0.11143 -0.03050 -0.14168 1.71270 D45 -2.35540 -0.00020 -0.09544 -0.03087 -0.12546 -2.48086 D46 -2.89006 -0.00018 -0.09309 -0.02203 -0.11504 -3.00510 D47 -0.78492 -0.00005 -0.10916 -0.03095 -0.14024 -0.92515 D48 1.28848 -0.00025 -0.09318 -0.03131 -0.12401 1.16447 D49 0.43114 -0.00009 0.15902 -0.00473 0.15412 0.58526 D50 -1.65706 0.00011 0.18633 0.01000 0.19623 -1.46083 D51 2.56306 0.00007 0.17398 0.00752 0.18120 2.74426 D52 -1.63895 0.00025 0.17307 0.01062 0.18377 -1.45519 D53 2.55604 0.00044 0.20038 0.02535 0.22588 2.78191 D54 0.49297 0.00041 0.18802 0.02287 0.21085 0.70381 D55 2.56053 0.00014 0.16179 0.00950 0.17106 2.73159 D56 0.47234 0.00033 0.18910 0.02423 0.21317 0.68550 D57 -1.59073 0.00030 0.17674 0.02175 0.19814 -1.39260 D58 -0.33953 -0.00039 -0.15425 -0.02822 -0.18166 -0.52120 D59 1.75462 -0.00023 -0.19029 -0.04460 -0.23476 1.51986 D60 -2.44455 -0.00014 -0.17840 -0.03941 -0.21694 -2.66148 D61 1.74290 -0.00065 -0.16703 -0.04460 -0.21165 1.53125 D62 -2.44613 -0.00049 -0.20306 -0.06097 -0.26475 -2.71088 D63 -0.36212 -0.00040 -0.19117 -0.05579 -0.24692 -0.60904 D64 -2.46563 -0.00052 -0.16014 -0.04114 -0.20054 -2.66617 D65 -0.37147 -0.00037 -0.19618 -0.05751 -0.25364 -0.62511 D66 1.71255 -0.00027 -0.18429 -0.05233 -0.23581 1.47673 D67 0.36299 0.00031 0.15424 0.03107 0.18503 0.54802 D68 -1.68497 0.00092 0.16399 0.04691 0.21094 -1.47402 D69 2.47897 0.00038 0.16507 0.03716 0.20170 2.68067 D70 -1.74651 0.00040 0.18578 0.04865 0.23460 -1.51191 D71 2.48871 0.00102 0.19553 0.06448 0.26052 2.74923 D72 0.36946 0.00048 0.19661 0.05473 0.25127 0.62074 D73 2.49912 0.00012 0.17913 0.03803 0.21671 2.71583 D74 0.45116 0.00073 0.18888 0.05387 0.24262 0.69378 D75 -1.66808 0.00019 0.18996 0.04412 0.23338 -1.43471 D76 -0.40296 -0.00007 -0.16129 0.00468 -0.15654 -0.55950 D77 -2.53801 -0.00018 -0.17049 -0.01096 -0.18126 -2.71927 D78 1.67091 -0.00035 -0.17743 -0.01197 -0.18954 1.48136 D79 1.68384 -0.00029 -0.18922 -0.01299 -0.20223 1.48161 D80 -0.45120 -0.00040 -0.19842 -0.02863 -0.22695 -0.67816 D81 -2.52548 -0.00057 -0.20536 -0.02963 -0.23524 -2.76071 D82 -2.53714 -0.00017 -0.17829 -0.00697 -0.18504 -2.72218 D83 1.61099 -0.00028 -0.18750 -0.02260 -0.20976 1.40124 D84 -0.46328 -0.00045 -0.19443 -0.02361 -0.21804 -0.68132 D85 2.65917 0.00059 -0.00644 0.00843 0.00391 2.66308 D86 -1.60112 -0.00006 -0.02534 -0.00207 -0.02930 -1.63041 D87 0.54484 0.00060 -0.02899 0.00935 -0.01967 0.52517 D88 1.39711 -0.00037 0.02262 -0.00891 0.01371 1.41082 D89 -0.68074 -0.00038 0.02166 -0.00766 0.01400 -0.66674 D90 -2.76292 -0.00042 0.02274 -0.01107 0.01168 -2.75125 D91 1.25000 -0.00052 0.00522 -0.00677 -0.00156 1.24845 D92 -2.89912 -0.00050 0.00755 -0.00647 0.00109 -2.89803 D93 -0.82674 -0.00038 0.00136 -0.00244 -0.00107 -0.82781 D94 1.00429 0.00023 -0.05917 -0.00040 -0.05957 0.94472 D95 3.07943 0.00011 -0.05894 -0.00106 -0.06000 3.01943 D96 -1.11489 0.00003 -0.05844 -0.00115 -0.05959 -1.17448 Item Value Threshold Converged? Maximum Force 0.001549 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.583646 0.001800 NO RMS Displacement 0.135825 0.001200 NO Predicted change in Energy=-2.835431D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225921 -0.989165 1.608728 2 6 0 1.710351 -0.389954 0.309529 3 6 0 0.263621 -0.836587 0.438466 4 6 0 -0.165743 -2.222542 -0.009078 5 6 0 1.711456 1.133456 0.219437 6 6 0 0.311031 1.551909 0.733767 7 6 0 0.966980 -3.138442 0.503959 8 6 0 1.434993 -2.484880 1.825808 9 6 0 -0.621426 0.379574 0.366309 10 8 0 -1.109068 0.476376 -0.986042 11 6 0 -2.345329 1.115277 -1.143172 12 8 0 -2.282711 2.521802 -1.140904 13 6 0 -1.694927 3.060235 -2.315578 14 1 0 1.165926 -0.347065 2.483475 15 1 0 2.424725 -0.940662 -0.296120 16 1 0 -1.117530 -2.481042 0.475510 17 1 0 -0.316914 -2.302340 -1.090173 18 1 0 1.844160 1.436661 -0.825613 19 1 0 2.512795 1.602879 0.801057 20 1 0 0.324474 1.660086 1.822252 21 1 0 -0.050748 2.498230 0.322493 22 1 0 1.788662 -3.131520 -0.218721 23 1 0 0.659333 -4.181988 0.627390 24 1 0 2.467003 -2.753880 2.079561 25 1 0 0.798652 -2.818567 2.655134 26 1 0 -1.483461 0.324857 1.047234 27 1 0 -3.033175 0.857966 -0.325529 28 1 0 -2.745625 0.753686 -2.101964 29 1 0 -2.202283 2.688216 -3.218889 30 1 0 -1.811821 4.145906 -2.264057 31 1 0 -0.629223 2.811221 -2.384470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510511 0.000000 3 C 1.522766 1.519583 0.000000 4 C 2.464801 2.641897 1.518394 0.000000 5 C 2.582904 1.526072 2.454642 3.852119 0.000000 6 C 2.838951 2.430824 2.407149 3.876289 1.549460 7 C 2.430423 2.853872 2.407808 1.544390 4.345608 8 C 1.525778 2.600700 2.452285 2.449078 3.968528 9 C 2.613378 2.456131 1.505843 2.668253 2.456063 10 O 3.785871 3.221514 2.374314 3.021337 3.136923 11 C 4.975485 4.563398 3.621873 4.144611 4.279548 12 O 5.674316 5.150400 4.500776 5.317084 4.442004 13 C 6.350526 5.512795 5.158090 5.963730 4.662856 14 H 1.086773 2.241490 2.288198 3.391693 2.759604 15 H 2.251206 1.086472 2.284911 2.904503 2.253113 16 H 3.000274 3.520953 2.147832 1.098884 4.597100 17 H 3.374735 3.118684 2.195948 1.094526 4.199292 18 H 3.491829 2.154756 3.043625 4.253963 1.096208 19 H 3.004508 2.203837 3.337851 4.739697 1.095803 20 H 2.806551 2.900284 2.855161 4.320750 2.184050 21 H 3.930167 3.382787 3.351609 4.733799 2.231276 22 H 2.871573 2.793093 2.832731 2.165616 4.288119 23 H 3.387944 3.947809 3.374017 2.219295 5.433906 24 H 2.208209 3.048554 3.350239 3.402365 4.375191 25 H 2.150403 3.497316 3.021278 2.895398 4.731207 26 H 3.063116 3.354936 2.184456 3.056373 3.398025 27 H 5.029229 4.945872 3.784714 4.220407 4.783765 28 H 5.707884 5.194125 4.247153 4.460257 5.039712 29 H 6.970051 6.101932 5.646341 6.210147 5.436610 30 H 7.113037 6.293097 6.036250 6.953534 5.258905 31 H 5.816367 4.793616 4.698152 5.585344 3.882525 6 7 8 9 10 6 C 0.000000 7 C 4.741569 0.000000 8 C 4.330302 1.547082 0.000000 9 C 1.542359 3.862437 3.816293 0.000000 10 O 2.476126 4.426848 4.811214 1.440840 0.000000 11 C 3.281737 5.637247 6.005564 2.406581 1.400438 12 O 3.344037 6.730856 6.905763 3.101725 2.363300 13 C 3.949358 7.311575 7.595774 3.940922 2.964326 14 H 2.720005 3.427805 2.252815 2.864441 4.229800 15 H 3.426555 2.755972 2.804774 3.385391 3.869326 16 H 4.286279 2.185902 2.887679 2.905370 3.298868 17 H 4.310024 2.211043 3.406676 3.067040 2.891299 18 H 2.189847 4.844457 4.751414 2.935510 3.109572 19 H 2.203381 4.995791 4.349890 3.392465 4.192925 20 H 1.093930 5.017627 4.291155 2.157360 3.367897 21 H 1.093414 5.730687 5.412834 2.194606 2.630627 22 H 5.002513 1.094292 2.173321 4.298671 4.690686 23 H 5.745451 1.094930 2.217663 4.745141 5.237438 24 H 4.999920 2.209180 1.096265 4.721457 5.711459 25 H 4.799009 2.181332 1.097296 4.181321 5.268226 26 H 2.196388 4.277178 4.125309 1.099890 2.073003 27 H 3.575945 5.714943 5.980585 2.554219 2.069802 28 H 4.245195 5.976866 6.587356 3.277889 2.000125 29 H 4.819900 7.606167 8.089479 4.547811 3.327606 30 H 4.496918 8.273172 8.440149 4.745642 3.948751 31 H 3.491897 6.803629 7.073621 3.671478 2.763576 11 12 13 14 15 11 C 0.000000 12 O 1.407920 0.000000 13 C 2.362291 1.419598 0.000000 14 H 5.255466 5.767115 6.544088 0.000000 15 H 5.262870 5.904428 6.087440 3.108550 0.000000 16 H 4.130512 5.385062 6.231317 3.714829 3.939005 17 H 3.974591 5.209536 5.670780 4.335075 3.162479 18 H 4.213781 4.278785 4.169068 3.819914 2.503814 19 H 5.255392 5.254760 5.435277 2.906350 2.771489 20 H 4.027208 4.039834 4.812488 2.274623 3.957581 21 H 3.053823 2.669034 3.158892 3.774367 4.282129 22 H 5.998315 7.027557 7.407431 3.929740 2.282636 23 H 6.342231 7.531486 8.164153 4.290493 3.804691 24 H 6.965265 7.795126 8.393024 2.765629 2.988881 25 H 6.307683 7.240458 8.092356 2.504532 3.857530 26 H 2.483034 3.202079 4.339990 3.087640 4.322043 27 H 1.099037 1.999095 3.255947 5.193752 5.746704 28 H 1.100122 2.064985 2.543573 6.126838 5.732749 29 H 2.608295 2.086189 1.100808 7.285241 6.566624 30 H 3.275015 2.030006 1.093160 7.182815 6.906104 31 H 2.713312 2.089077 1.096576 6.074061 5.269196 16 17 18 19 20 16 H 0.000000 17 H 1.767565 0.000000 18 H 5.080642 4.326703 0.000000 19 H 5.473906 5.180225 1.766566 0.000000 20 H 4.587159 4.959275 3.061136 2.415546 0.000000 21 H 5.094565 5.011181 2.456777 2.757251 1.758566 22 H 3.057946 2.424958 4.608652 4.896820 5.410075 23 H 2.464452 2.726932 5.923196 6.077020 5.972408 24 H 3.936534 4.242794 5.136984 4.540707 4.913220 25 H 2.921718 3.941866 5.596039 5.091667 4.580051 26 H 2.886840 3.582109 3.977024 4.202857 2.377418 27 H 3.931964 4.236778 4.936939 5.708054 4.065731 28 H 4.444944 4.032573 4.812655 6.066271 5.064241 29 H 6.445658 5.743840 4.864963 6.290460 5.731899 30 H 7.204423 6.722545 4.772350 5.879134 5.238414 31 H 6.035394 5.284055 3.230646 4.634647 4.464433 21 22 23 24 25 21 H 0.000000 22 H 5.947305 0.000000 23 H 6.724767 1.759196 0.000000 24 H 6.083668 2.425873 2.723227 0.000000 25 H 5.867796 3.055667 2.447463 1.766030 0.000000 26 H 2.702123 4.925036 5.007942 5.113755 4.204105 27 H 3.464863 6.259195 6.320111 7.005844 6.089676 28 H 4.022908 6.261085 6.588170 7.547162 6.924801 29 H 4.148082 7.667985 8.377495 8.915841 8.592696 30 H 3.536447 8.373041 9.155374 9.207736 8.917224 31 H 2.785721 6.771470 7.722477 7.777181 7.689665 26 27 28 29 30 26 H 0.000000 27 H 2.137826 0.000000 28 H 3.419707 1.802576 0.000000 29 H 4.929704 3.523028 2.298945 0.000000 30 H 5.066841 4.007511 3.522133 1.785784 0.000000 31 H 4.322998 3.719331 2.965201 1.784910 1.787294 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.161890 0.740779 -0.554662 2 6 0 -1.401045 1.058585 0.710943 3 6 0 -1.057635 -0.193497 -0.078673 4 6 0 -1.684007 -1.531299 0.272704 5 6 0 -0.224014 2.020498 0.575978 6 6 0 0.577079 1.483059 -0.636556 7 6 0 -3.162833 -1.180564 0.546931 8 6 0 -3.479225 -0.017739 -0.423223 9 6 0 0.330792 -0.039503 -0.640917 10 8 0 1.231192 -0.738165 0.240656 11 6 0 2.402453 -1.229038 -0.349613 12 8 0 3.421265 -0.271481 -0.514975 13 6 0 4.030825 0.117474 0.706667 14 1 0 -2.027332 1.390251 -1.415566 15 1 0 -1.914318 1.006174 1.667094 16 1 0 -1.603432 -2.206847 -0.590249 17 1 0 -1.202588 -2.026541 1.121796 18 1 0 0.384475 1.981978 1.486983 19 1 0 -0.528827 3.062799 0.429410 20 1 0 0.183454 1.903618 -1.566540 21 1 0 1.644474 1.718132 -0.605514 22 1 0 -3.263292 -0.833136 1.579731 23 1 0 -3.840199 -2.032786 0.429605 24 1 0 -4.312025 0.602113 -0.071050 25 1 0 -3.762742 -0.415555 -1.405780 26 1 0 0.433897 -0.459012 -1.652420 27 1 0 2.207139 -1.616600 -1.359331 28 1 0 2.746828 -2.041591 0.307222 29 1 0 4.397787 -0.758649 1.263017 30 1 0 4.879522 0.757705 0.452075 31 1 0 3.334532 0.672577 1.346603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7885728 0.4667765 0.4108262 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 285 basis functions, 490 primitive gaussians, 285 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 867.0488580479 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 285 RedAO= T NBF= 285 NBsUse= 285 1.00D-06 NBFU= 285 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) = -580.436053816 A.U. after 12 cycles Convg = 0.3213D-08 -V/T = 2.0094 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 0.001657182 0.000592271 -0.000434531 2 6 0.001359219 0.000326077 0.000806088 3 6 -0.000494718 -0.003061737 0.000124989 4 6 0.001028523 -0.000413554 -0.000631328 5 6 -0.001799346 0.000517188 0.001326077 6 6 0.000604371 0.002116720 -0.001302391 7 6 -0.000617472 -0.000781120 0.000625960 8 6 -0.000169897 -0.000582628 -0.001748909 9 6 -0.000715104 0.004218934 -0.000109019 10 8 -0.001273088 -0.002284690 0.000363444 11 6 -0.000140469 0.001303237 0.000017930 12 8 -0.001581703 -0.000448051 -0.000039747 13 6 0.000474203 0.000396483 0.000428822 14 1 -0.000290246 -0.000406614 0.000945120 15 1 0.000303703 0.000006118 -0.000448856 16 1 -0.000191145 0.000201383 -0.000247222 17 1 -0.000045092 0.000421700 0.000075834 18 1 -0.000348363 -0.000397294 0.000067349 19 1 0.000693283 -0.000240476 -0.000096814 20 1 0.000162425 0.000744708 0.001147188 21 1 0.000345098 -0.001634951 -0.000218953 22 1 0.000471805 -0.001274250 -0.000507430 23 1 -0.000208783 0.000754029 0.000286925 24 1 0.000140126 0.000521816 0.000115318 25 1 0.000268843 0.000303624 0.000520070 26 1 -0.001079378 -0.000631611 -0.000230780 27 1 0.000615727 -0.000285839 -0.000258616 28 1 0.000042677 0.000153054 0.000034079 29 1 0.000249519 0.000373162 -0.000018800 30 1 0.000344963 -0.000607336 -0.000020068 31 1 0.000193136 0.000099648 -0.000571728 ------------------------------------------------------------------- Cartesian Forces: Max 0.004218934 RMS 0.000916716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003690160 RMS 0.000510949 Search for a local minimum. Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -1.53D-03 DEPred=-2.84D-03 R= 5.39D-01 SS= 1.41D+00 RLast= 1.49D+00 DXNew= 2.4984D+00 4.4560D+00 Trust test= 5.39D-01 RLast= 1.49D+00 DXMaxT set to 2.50D+00 Eigenvalues --- 0.00257 0.00661 0.01134 0.01209 0.01443 Eigenvalues --- 0.01467 0.01637 0.01916 0.02034 0.02282 Eigenvalues --- 0.02438 0.03055 0.03290 0.03464 0.03975 Eigenvalues --- 0.04404 0.04752 0.05090 0.05310 0.05667 Eigenvalues --- 0.05718 0.05884 0.06226 0.06404 0.06576 Eigenvalues --- 0.06786 0.07126 0.07168 0.07184 0.07280 Eigenvalues --- 0.07384 0.07789 0.07984 0.08648 0.09682 Eigenvalues --- 0.09835 0.10119 0.10307 0.10571 0.10926 Eigenvalues --- 0.11622 0.12694 0.13650 0.14494 0.14790 Eigenvalues --- 0.14941 0.15997 0.16066 0.16499 0.18906 Eigenvalues --- 0.19714 0.22160 0.22832 0.25016 0.25280 Eigenvalues --- 0.25844 0.28115 0.28460 0.28822 0.29686 Eigenvalues --- 0.30287 0.30742 0.31212 0.31737 0.31914 Eigenvalues --- 0.31979 0.32273 0.32341 0.32350 0.32355 Eigenvalues --- 0.32365 0.32379 0.32406 0.32424 0.32439 Eigenvalues --- 0.32450 0.32484 0.32543 0.32838 0.33835 Eigenvalues --- 0.34236 0.34346 0.41319 0.42497 0.45325 Eigenvalues --- 0.46420 0.527291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.38899105D-04. DIIS coeffs: 0.94893 -1.70606 1.52700 0.23013 Iteration 1 RMS(Cart)= 0.12956717 RMS(Int)= 0.02404951 Iteration 2 RMS(Cart)= 0.02285369 RMS(Int)= 0.00220369 Iteration 3 RMS(Cart)= 0.00058858 RMS(Int)= 0.00212557 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00212557 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85445 -0.00002 -0.00408 -0.00125 -0.00681 2.84764 R2 2.87761 0.00064 -0.00204 -0.00033 -0.00159 2.87602 R3 2.88330 0.00020 0.00121 -0.00019 0.00132 2.88463 R4 2.05370 0.00053 0.00328 -0.00040 0.00288 2.05658 R5 2.87160 0.00053 -0.00092 0.00169 0.00190 2.87350 R6 2.88386 0.00029 0.00032 -0.00023 -0.00006 2.88379 R7 2.05313 0.00045 0.00334 -0.00093 0.00241 2.05555 R8 2.86935 0.00045 0.00262 -0.00088 0.00163 2.87098 R9 2.84563 0.00369 0.01992 0.00009 0.02026 2.86589 R10 2.91847 0.00048 0.01077 0.00187 0.01221 2.93069 R11 2.07659 0.00001 -0.00417 0.00149 -0.00269 2.07390 R12 2.06835 -0.00010 0.00091 -0.00062 0.00029 2.06864 R13 2.92806 -0.00043 0.00602 -0.00060 0.00514 2.93319 R14 2.07153 -0.00021 -0.00214 0.00066 -0.00148 2.07006 R15 2.07077 0.00035 0.00112 0.00004 0.00116 2.07193 R16 2.91464 0.00120 0.01409 0.00098 0.01509 2.92972 R17 2.06723 0.00122 0.00027 0.00100 0.00127 2.06849 R18 2.06625 -0.00145 -0.00453 -0.00053 -0.00507 2.06119 R19 2.92356 0.00011 0.01054 0.00112 0.01163 2.93519 R20 2.06791 0.00068 -0.00057 0.00136 0.00079 2.06870 R21 2.06912 -0.00062 -0.00133 -0.00023 -0.00156 2.06756 R22 2.07164 0.00003 0.00065 -0.00045 0.00020 2.07184 R23 2.07359 0.00015 -0.00255 0.00132 -0.00123 2.07236 R24 2.72279 0.00032 -0.00562 0.00243 -0.00319 2.71960 R25 2.07849 0.00073 0.00258 0.00000 0.00258 2.08107 R26 2.64644 0.00032 0.00298 -0.00038 0.00260 2.64904 R27 2.66058 -0.00019 -0.00152 -0.00046 -0.00198 2.65861 R28 2.07688 -0.00051 -0.00218 0.00110 -0.00108 2.07580 R29 2.07893 -0.00010 -0.00166 0.00103 -0.00063 2.07830 R30 2.68265 0.00078 0.00185 -0.00012 0.00173 2.68438 R31 2.08023 -0.00023 -0.00113 0.00061 -0.00052 2.07971 R32 2.06577 -0.00064 -0.00252 0.00071 -0.00180 2.06397 R33 2.07223 0.00020 -0.00037 0.00056 0.00018 2.07241 A1 2.05704 0.00058 -0.00172 0.00121 -0.00077 2.05627 A2 2.06647 -0.00014 -0.00204 0.00137 0.00074 2.06722 A3 1.86937 -0.00018 0.01236 -0.00150 0.01267 1.88204 A4 2.12291 0.00017 -0.00466 0.00124 -0.00327 2.11964 A5 2.06262 -0.00031 -0.00168 -0.00201 -0.00561 2.05701 A6 2.03422 0.00053 -0.00426 0.00325 -0.00111 2.03311 A7 2.08203 -0.00041 -0.00415 -0.00134 -0.00429 2.07774 A8 1.87455 -0.00014 0.01108 -0.00150 0.01170 1.88625 A9 2.12270 -0.00015 -0.00720 0.00249 -0.00452 2.11819 A10 2.06304 0.00003 0.00359 -0.00163 -0.00001 2.06304 A11 1.88994 -0.00028 0.01080 0.00072 0.01492 1.90486 A12 2.08193 0.00051 -0.00422 0.00415 0.00084 2.08277 A13 2.10888 0.00041 -0.00026 0.00086 0.00094 2.10982 A14 1.89454 -0.00042 0.00783 0.00021 0.01208 1.90663 A15 2.16140 -0.00001 -0.00868 -0.00305 -0.01678 2.14462 A16 1.80905 0.00064 0.02675 -0.00010 0.03489 1.84395 A17 1.90674 -0.00068 0.00034 -0.00201 -0.00307 1.90368 A18 1.97875 -0.00002 -0.01529 -0.00114 -0.01953 1.95922 A19 1.92758 0.00005 0.00518 0.00177 0.00533 1.93292 A20 1.96728 -0.00006 -0.00554 0.00135 -0.00709 1.96020 A21 1.87422 0.00006 -0.01126 0.00010 -0.00981 1.86441 A22 1.82280 0.00129 0.01878 0.00326 0.03141 1.85421 A23 1.90973 -0.00075 0.00591 -0.00563 -0.00140 1.90833 A24 1.97886 -0.00044 -0.01636 0.00020 -0.01977 1.95908 A25 1.92961 -0.00054 0.00133 -0.00424 -0.00501 1.92461 A26 1.94880 0.00010 -0.00133 0.00482 0.00044 1.94924 A27 1.87443 0.00030 -0.00823 0.00117 -0.00560 1.86882 A28 1.83595 -0.00022 0.02354 -0.00123 0.03241 1.86836 A29 1.92398 -0.00011 0.01632 -0.00104 0.01436 1.93834 A30 1.99098 0.00014 -0.02711 -0.00033 -0.03066 1.96031 A31 1.89616 0.00044 0.02356 -0.00106 0.02155 1.91770 A32 1.94786 -0.00026 -0.03452 0.00491 -0.03342 1.91444 A33 1.86789 0.00003 -0.00252 -0.00128 -0.00285 1.86504 A34 1.82882 -0.00051 0.02585 -0.00297 0.03152 1.86034 A35 1.90455 0.00027 0.01493 0.00397 0.01758 1.92213 A36 1.97859 0.00017 -0.02448 -0.00012 -0.02757 1.95103 A37 1.91181 0.00013 0.01280 0.00163 0.01343 1.92523 A38 1.97284 0.00026 -0.02119 -0.00093 -0.02533 1.94751 A39 1.86654 -0.00030 -0.00785 -0.00124 -0.00797 1.85857 A40 1.82462 0.00073 0.02266 0.00083 0.03274 1.85736 A41 1.98501 -0.00020 -0.01977 -0.00068 -0.02360 1.96141 A42 1.90305 -0.00076 0.00440 -0.00294 -0.00047 1.90257 A43 1.95940 0.00006 -0.00512 0.00028 -0.00815 1.95125 A44 1.91969 0.00008 0.00678 0.00191 0.00699 1.92668 A45 1.87168 0.00007 -0.00874 0.00057 -0.00678 1.86490 A46 1.82051 -0.00025 0.01402 0.00180 0.02412 1.84463 A47 1.87355 -0.00062 0.00280 -0.00529 -0.00483 1.86872 A48 1.97229 0.00046 -0.01569 0.00173 -0.01667 1.95562 A49 1.95752 0.00038 0.00737 0.00189 0.00721 1.96473 A50 1.94351 0.00032 -0.00065 0.00370 0.00057 1.94408 A51 1.89563 -0.00030 -0.00775 -0.00383 -0.01000 1.88563 A52 2.02053 0.00112 0.00018 0.00064 0.00081 2.02134 A53 2.00019 -0.00045 0.00250 -0.00015 0.00235 2.00255 A54 1.94143 -0.00013 -0.00553 0.00135 -0.00418 1.93725 A55 1.84320 -0.00004 -0.00292 -0.00072 -0.00363 1.83956 A56 1.83437 0.00025 0.00043 0.00089 0.00132 1.83568 A57 1.92404 0.00030 0.00389 -0.00143 0.00246 1.92650 A58 1.92166 0.00009 0.00178 0.00005 0.00185 1.92350 A59 1.97794 0.00067 0.00149 -0.00184 -0.00035 1.97759 A60 1.93906 0.00041 0.00239 -0.00080 0.00160 1.94066 A61 1.86859 -0.00006 0.00044 -0.00100 -0.00056 1.86803 A62 1.94792 0.00071 0.00288 0.00057 0.00346 1.95138 A63 1.90184 -0.00022 -0.00131 0.00071 -0.00059 1.90124 A64 1.89613 -0.00047 -0.00188 -0.00012 -0.00200 1.89413 A65 1.90965 -0.00039 -0.00269 0.00067 -0.00202 1.90764 D1 -2.96106 -0.00088 0.03253 -0.00568 0.03253 -2.92852 D2 -0.30135 -0.00053 0.02365 -0.00549 0.02105 -0.28030 D3 -0.28624 -0.00068 0.02035 -0.00494 0.01852 -0.26771 D4 2.37347 -0.00033 0.01147 -0.00475 0.00704 2.38051 D5 0.04907 -0.00017 0.00226 -0.00165 0.00032 0.04939 D6 2.65073 0.00017 -0.00363 0.00013 -0.00661 2.64413 D7 -2.40045 0.00039 -0.00583 0.00224 -0.00310 -2.40354 D8 0.20122 0.00073 -0.01172 0.00403 -0.01002 0.19120 D9 -0.81390 -0.00017 -0.14661 0.00375 -0.14360 -0.95750 D10 1.32930 0.00029 -0.14965 0.00427 -0.14556 1.18374 D11 -2.86621 -0.00028 -0.17013 0.00249 -0.16925 -3.03546 D12 0.31597 -0.00010 -0.14059 0.00434 -0.13537 0.18060 D13 2.45917 0.00036 -0.14363 0.00486 -0.13733 2.32184 D14 -1.73634 -0.00021 -0.16411 0.00308 -0.16102 -1.89736 D15 2.79342 -0.00041 -0.13431 0.00210 -0.13138 2.66204 D16 -1.34656 0.00004 -0.13734 0.00262 -0.13334 -1.47991 D17 0.74111 -0.00053 -0.15782 0.00084 -0.15703 0.58408 D18 2.69977 0.00002 -0.00306 -0.00450 -0.01017 2.68960 D19 0.04398 0.00008 0.00142 0.00018 0.00163 0.04561 D20 0.24282 0.00034 -0.01548 -0.00279 -0.02048 0.22234 D21 -2.41297 0.00040 -0.01101 0.00189 -0.00868 -2.42165 D22 -0.83770 -0.00031 -0.13232 -0.00157 -0.13495 -0.97265 D23 -2.90376 -0.00001 -0.14816 0.00432 -0.14567 -3.04942 D24 1.28759 0.00042 -0.13131 0.00665 -0.12503 1.16256 D25 0.29616 -0.00013 -0.12842 -0.00207 -0.13000 0.16616 D26 -1.76989 0.00017 -0.14426 0.00382 -0.14072 -1.91062 D27 2.42145 0.00060 -0.12742 0.00615 -0.12008 2.30136 D28 2.78037 -0.00052 -0.12117 -0.00183 -0.12234 2.65803 D29 0.71431 -0.00022 -0.13701 0.00407 -0.13306 0.58125 D30 -1.37753 0.00021 -0.12016 0.00639 -0.11243 -1.48996 D31 -0.39322 0.00039 0.13688 -0.00156 0.13467 -0.25855 D32 1.66178 0.00047 0.15844 -0.00049 0.15812 1.81990 D33 -2.53197 0.00005 0.13513 -0.00250 0.13144 -2.40053 D34 0.73905 0.00001 0.14094 -0.00202 0.13898 0.87803 D35 2.79405 0.00009 0.16250 -0.00095 0.16242 2.95648 D36 -1.39970 -0.00033 0.13918 -0.00296 0.13575 -1.26395 D37 -2.96461 -0.00016 0.14095 -0.00627 0.13464 -2.82997 D38 -0.90960 -0.00008 0.16251 -0.00520 0.15808 -0.75152 D39 1.17983 -0.00050 0.13919 -0.00722 0.13141 1.31124 D40 0.76465 -0.00013 0.12912 0.00168 0.13163 0.89628 D41 2.84460 -0.00011 0.14676 0.00228 0.14989 2.99449 D42 -1.34896 -0.00063 0.12989 -0.00496 0.12473 -1.22423 D43 -0.36725 0.00028 0.12747 0.00203 0.12919 -0.23806 D44 1.71270 0.00031 0.14511 0.00263 0.14745 1.86016 D45 -2.48086 -0.00021 0.12824 -0.00462 0.12229 -2.35857 D46 -3.00510 0.00021 0.12907 0.00550 0.13498 -2.87012 D47 -0.92515 0.00024 0.14671 0.00611 0.15324 -0.77191 D48 1.16447 -0.00028 0.12984 -0.00114 0.12808 1.29255 D49 0.58526 -0.00064 -0.22303 0.00325 -0.21918 0.36608 D50 -1.46083 -0.00066 -0.26252 0.00104 -0.26161 -1.72243 D51 2.74426 -0.00058 -0.24690 -0.00005 -0.24590 2.49836 D52 -1.45519 -0.00022 -0.24213 0.00483 -0.23770 -1.69289 D53 2.78191 -0.00023 -0.28163 0.00262 -0.28012 2.50179 D54 0.70381 -0.00015 -0.26601 0.00153 -0.26442 0.43939 D55 2.73159 -0.00029 -0.22762 0.00255 -0.22416 2.50744 D56 0.68550 -0.00030 -0.26711 0.00033 -0.26658 0.41892 D57 -1.39260 -0.00022 -0.25150 -0.00075 -0.25088 -1.64347 D58 -0.52120 0.00016 0.20615 0.00375 0.20886 -0.31234 D59 1.51986 0.00051 0.25992 0.00132 0.26122 1.78108 D60 -2.66148 0.00056 0.24951 -0.00133 0.24685 -2.41463 D61 1.53125 -0.00026 0.22529 -0.00310 0.22248 1.75373 D62 -2.71088 0.00008 0.27906 -0.00552 0.27483 -2.43604 D63 -0.60904 0.00014 0.26865 -0.00817 0.26047 -0.34857 D64 -2.66617 -0.00018 0.21496 -0.00130 0.21241 -2.45376 D65 -0.62511 0.00017 0.26873 -0.00372 0.26476 -0.36035 D66 1.47673 0.00022 0.25832 -0.00638 0.25039 1.72713 D67 0.54802 -0.00057 -0.20594 -0.00404 -0.20986 0.33816 D68 -1.47402 0.00012 -0.22192 0.00026 -0.22196 -1.69598 D69 2.68067 0.00001 -0.21662 0.00119 -0.21456 2.46611 D70 -1.51191 -0.00054 -0.25437 -0.00168 -0.25651 -1.76843 D71 2.74923 0.00015 -0.27036 0.00263 -0.26861 2.48062 D72 0.62074 0.00004 -0.26505 0.00356 -0.26121 0.35953 D73 2.71583 -0.00070 -0.24461 -0.00234 -0.24639 2.46944 D74 0.69378 -0.00001 -0.26060 0.00197 -0.25848 0.43530 D75 -1.43471 -0.00012 -0.25529 0.00290 -0.25108 -1.68579 D76 -0.55950 0.00054 0.22561 -0.00465 0.22071 -0.33879 D77 -2.71927 0.00026 0.23821 -0.00453 0.23286 -2.48641 D78 1.48136 0.00008 0.24807 -0.00672 0.24198 1.72334 D79 1.48161 0.00065 0.26654 -0.00084 0.26610 1.74771 D80 -0.67816 0.00037 0.27913 -0.00072 0.27825 -0.39991 D81 -2.76071 0.00019 0.28900 -0.00291 0.28737 -2.47335 D82 -2.72218 0.00052 0.25158 -0.00189 0.24889 -2.47329 D83 1.40124 0.00024 0.26418 -0.00177 0.26104 1.66228 D84 -0.68132 0.00006 0.27404 -0.00396 0.27016 -0.41116 D85 2.66308 0.00080 0.03093 0.01042 0.03788 2.70096 D86 -1.63041 0.00034 0.05399 0.01048 0.06790 -1.56252 D87 0.52517 0.00079 0.05252 0.01374 0.06632 0.59149 D88 1.41082 -0.00072 -0.04684 0.00350 -0.04334 1.36748 D89 -0.66674 -0.00063 -0.04505 0.00145 -0.04360 -0.71034 D90 -2.75125 -0.00065 -0.04250 0.00110 -0.04140 -2.79265 D91 1.24845 -0.00058 -0.02283 -0.00160 -0.02443 1.22402 D92 -2.89803 -0.00084 -0.02796 0.00064 -0.02731 -2.92535 D93 -0.82781 -0.00044 -0.02359 0.00048 -0.02312 -0.85093 D94 0.94472 0.00044 0.09076 -0.00053 0.09023 1.03495 D95 3.01943 0.00036 0.09080 -0.00073 0.09007 3.10950 D96 -1.17448 0.00026 0.08947 -0.00021 0.08925 -1.08523 Item Value Threshold Converged? Maximum Force 0.003690 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.621412 0.001800 NO RMS Displacement 0.143096 0.001200 NO Predicted change in Energy=-2.026803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225114 -1.008598 1.613430 2 6 0 1.765436 -0.358042 0.366195 3 6 0 0.314989 -0.812485 0.409490 4 6 0 -0.092929 -2.171596 -0.133239 5 6 0 1.783169 1.167778 0.347398 6 6 0 0.325505 1.622257 0.626547 7 6 0 0.878706 -3.190544 0.517008 8 6 0 1.450638 -2.508007 1.789635 9 6 0 -0.591239 0.402240 0.353225 10 8 0 -1.174759 0.433407 -0.961953 11 6 0 -2.405299 1.096392 -1.068246 12 8 0 -2.316878 2.500111 -1.100582 13 6 0 -1.752657 3.000153 -2.304520 14 1 0 1.118894 -0.401444 2.510353 15 1 0 2.507320 -0.888117 -0.226956 16 1 0 -1.129216 -2.379446 0.162277 17 1 0 -0.062069 -2.207574 -1.226890 18 1 0 2.106357 1.514670 -0.640112 19 1 0 2.484590 1.583820 1.080233 20 1 0 0.207888 1.951148 1.663922 21 1 0 0.023752 2.457776 -0.006344 22 1 0 1.687636 -3.436366 -0.178400 23 1 0 0.377853 -4.133336 0.756504 24 1 0 2.507330 -2.755850 1.944568 25 1 0 0.910295 -2.848154 2.681239 26 1 0 -1.409363 0.342059 1.087945 27 1 0 -3.050610 0.868611 -0.208994 28 1 0 -2.860739 0.719849 -1.995784 29 1 0 -2.345459 2.692876 -3.179357 30 1 0 -1.763345 4.090045 -2.234279 31 1 0 -0.720813 2.656068 -2.444513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506906 0.000000 3 C 1.521926 1.520589 0.000000 4 C 2.478034 2.644226 1.519255 0.000000 5 C 2.578928 1.526038 2.465937 3.860333 0.000000 6 C 2.950360 2.462269 2.444420 3.891745 1.552179 7 C 2.466379 2.971885 2.446324 1.550854 4.454412 8 C 1.526479 2.597619 2.463594 2.488617 3.962577 9 C 2.622540 2.476311 1.516565 2.666382 2.494773 10 O 3.804124 3.321915 2.377488 2.939926 3.317083 11 C 4.980187 4.644140 3.636960 4.111087 4.421810 12 O 5.676496 5.194783 4.492253 5.263702 4.547763 13 C 6.347246 5.548619 5.116367 5.849457 4.784593 14 H 1.088297 2.239936 2.286667 3.404487 2.753560 15 H 2.246238 1.087749 2.284097 2.901274 2.254103 16 H 3.086736 3.536477 2.145276 1.097462 4.593370 17 H 3.340928 3.049339 2.183160 1.094678 4.156475 18 H 3.495986 2.153121 3.118704 4.322306 1.095427 19 H 2.931077 2.190402 3.301416 4.713732 1.096417 20 H 3.130078 3.072850 3.036895 4.507471 2.197365 21 H 4.010322 3.331828 3.309432 4.632580 2.210153 22 H 3.052645 3.127094 3.019027 2.184512 4.635054 23 H 3.349054 4.041110 3.339524 2.204926 5.499462 24 H 2.192401 2.964987 3.307490 3.379346 4.297699 25 H 2.150185 3.505903 3.107923 3.063572 4.726144 26 H 3.006805 3.330227 2.183269 3.089134 3.379716 27 H 5.012679 5.002981 3.812592 4.242225 4.874883 28 H 5.719103 5.304931 4.268329 4.414782 5.220825 29 H 7.029986 6.227239 5.678500 6.165697 5.639990 30 H 7.052085 6.245017 5.945064 6.812695 5.270907 31 H 5.803731 4.813145 4.609672 5.389115 4.034810 6 7 8 9 10 6 C 0.000000 7 C 4.845727 0.000000 8 C 4.435963 1.553236 0.000000 9 C 1.550343 3.885313 3.834328 0.000000 10 O 2.487466 4.420075 4.807896 1.439153 0.000000 11 C 3.256708 5.628102 6.002285 2.406916 1.401812 12 O 3.276552 6.723980 6.901361 3.080982 2.365358 13 C 3.848183 7.294506 7.573838 3.893797 2.953749 14 H 2.876379 3.436595 2.251020 2.867693 4.244376 15 H 3.433767 2.916682 2.794147 3.406273 3.980496 16 H 4.283151 2.194417 3.052945 2.839657 3.029539 17 H 4.272359 2.211892 3.387915 3.096436 2.878030 18 H 2.188021 4.998508 4.745057 3.082409 3.469645 19 H 2.206571 5.068593 4.279644 3.374225 4.345666 20 H 1.094600 5.310593 4.630798 2.180744 3.333237 21 H 1.090733 5.736581 5.469967 2.175484 2.539229 22 H 5.300283 1.094710 2.188877 4.495641 4.876721 23 H 5.757297 1.094107 2.204524 4.655450 5.120434 24 H 5.066098 2.208914 1.096370 4.701811 5.672478 25 H 4.954625 2.191375 1.096645 4.270751 5.328127 26 H 2.204895 4.247412 4.098152 1.101255 2.065301 27 H 3.558688 5.695905 5.971373 2.565560 2.067647 28 H 4.224111 5.965630 6.583040 3.281669 1.998345 29 H 4.771288 7.659829 8.133291 4.561079 3.375296 30 H 4.317129 8.219305 8.369938 4.654988 3.916152 31 H 3.405137 6.746253 7.022170 3.594978 2.710032 11 12 13 14 15 11 C 0.000000 12 O 1.406873 0.000000 13 C 2.361911 1.420512 0.000000 14 H 5.241166 5.767357 6.557413 0.000000 15 H 5.364687 5.959547 6.130441 3.107641 0.000000 16 H 3.901797 5.178362 5.950953 3.805253 3.949678 17 H 4.053651 5.221343 5.580304 4.315526 3.056566 18 H 4.551186 4.555013 4.457455 3.817330 2.470800 19 H 5.363261 5.352536 5.605070 2.802079 2.796378 20 H 3.876093 3.783951 4.548920 2.661027 4.113907 21 H 2.980150 2.584124 2.954896 3.963362 4.172742 22 H 6.171696 7.219994 7.601630 4.094339 2.677277 23 H 6.198846 7.396821 8.049571 4.189528 4.004157 24 H 6.931864 7.757000 8.326692 2.791253 2.864252 25 H 6.372695 7.302107 8.133376 2.461525 3.853548 26 H 2.492001 3.204751 4.323440 2.994682 4.310766 27 H 1.098465 1.998771 3.258740 5.137378 5.828979 28 H 1.099789 2.065552 2.554007 6.115558 5.876254 29 H 2.647477 2.087889 1.100534 7.345023 6.714882 30 H 3.276232 2.029669 1.092205 7.140890 6.859302 31 H 2.676601 2.092342 1.096674 6.106029 5.282011 16 17 18 19 20 16 H 0.000000 17 H 1.760150 0.000000 18 H 5.126100 4.347583 0.000000 19 H 5.441481 5.116929 1.762790 0.000000 20 H 4.774602 5.071946 3.017163 2.378865 0.000000 21 H 4.975588 4.823131 2.372416 2.828458 1.755097 22 H 3.027837 2.381329 4.990116 5.236560 5.882950 23 H 2.387571 2.799275 6.069450 6.101559 6.154123 24 H 4.067273 4.118320 5.007863 4.424967 5.246143 25 H 3.274822 4.077905 5.612145 4.968302 4.955967 26 H 2.888240 3.697877 4.089191 4.087163 2.352959 27 H 3.792026 4.407993 5.215128 5.728182 3.911203 28 H 4.154639 4.122324 5.209763 6.227429 4.932141 29 H 6.194692 5.748079 5.258764 6.534790 5.525133 30 H 6.928197 6.600696 4.914115 5.942399 4.863806 31 H 5.684940 5.056833 3.542815 4.883457 4.270671 21 22 23 24 25 21 H 0.000000 22 H 6.126910 0.000000 23 H 6.644553 1.753666 0.000000 24 H 6.095581 2.375288 2.800649 0.000000 25 H 6.013481 3.021223 2.374825 1.761172 0.000000 26 H 2.779846 5.046932 4.830440 5.066687 4.254040 27 H 3.466730 6.401932 6.140522 6.976047 6.152768 28 H 3.911336 6.423762 6.451121 7.511525 6.987552 29 H 3.966919 7.927118 8.336942 8.915872 8.697674 30 H 3.289637 8.531282 9.008524 9.086677 8.913432 31 H 2.557022 6.932073 7.586144 7.679439 7.696122 26 27 28 29 30 26 H 0.000000 27 H 2.157081 0.000000 28 H 3.429082 1.802998 0.000000 29 H 4.961098 3.556437 2.357794 0.000000 30 H 5.020944 4.017022 3.552376 1.784408 0.000000 31 H 4.278668 3.690596 2.920545 1.783487 1.785319 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.175952 0.712021 -0.577361 2 6 0 -1.446720 1.120609 0.676450 3 6 0 -1.049615 -0.159829 -0.041169 4 6 0 -1.618888 -1.501995 0.386209 5 6 0 -0.314008 2.129101 0.507037 6 6 0 0.662831 1.514375 -0.530824 7 6 0 -3.155053 -1.301320 0.457455 8 6 0 -3.481763 -0.063009 -0.421401 9 6 0 0.347449 -0.001506 -0.609602 10 8 0 1.228555 -0.792283 0.208619 11 6 0 2.405070 -1.234563 -0.412088 12 8 0 3.416047 -0.261982 -0.518417 13 6 0 4.002738 0.077670 0.729895 14 1 0 -2.048035 1.318046 -1.472213 15 1 0 -1.975590 1.096356 1.626664 16 1 0 -1.359988 -2.257443 -0.366581 17 1 0 -1.200167 -1.846024 1.337332 18 1 0 0.192688 2.270331 1.467909 19 1 0 -0.678236 3.112651 0.187512 20 1 0 0.530596 1.973675 -1.515560 21 1 0 1.707526 1.658394 -0.252311 22 1 0 -3.464330 -1.124792 1.492624 23 1 0 -3.696737 -2.189512 0.118687 24 1 0 -4.280002 0.547820 0.016467 25 1 0 -3.830225 -0.378802 -1.412098 26 1 0 0.417490 -0.373056 -1.643917 27 1 0 2.208272 -1.558696 -1.443026 28 1 0 2.753092 -2.084157 0.193392 29 1 0 4.451323 -0.804244 1.211738 30 1 0 4.788655 0.808138 0.525779 31 1 0 3.270322 0.516119 1.418389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7243652 0.4690727 0.4070964 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 285 basis functions, 490 primitive gaussians, 285 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 863.7235991435 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 285 RedAO= T NBF= 285 NBsUse= 285 1.00D-06 NBFU= 285 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) = -580.433888246 A.U. after 12 cycles Convg = 0.4090D-08 -V/T = 2.0095 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 -0.000549955 -0.000174938 -0.001385829 2 6 -0.001157838 0.000369252 0.000642448 3 6 0.001528853 0.000459679 0.000622234 4 6 -0.001485342 0.000364975 0.001225268 5 6 0.000558567 -0.000910749 -0.002225807 6 6 0.000306093 -0.000957644 0.002299719 7 6 0.001716100 0.001855900 -0.001408681 8 6 -0.001494173 0.000336427 0.001817213 9 6 0.001020159 -0.000350381 -0.001704740 10 8 -0.000662780 -0.000687921 -0.001085956 11 6 0.000470961 -0.000254863 -0.000068900 12 8 -0.000288044 0.000434573 -0.000134638 13 6 0.000049818 0.000096259 -0.000132929 14 1 -0.000044020 0.000291295 0.000364376 15 1 0.000162953 -0.000539385 -0.000169358 16 1 -0.000221431 0.000143908 0.000120891 17 1 -0.000594494 -0.000301161 0.000169187 18 1 0.000359861 -0.000309813 -0.000259152 19 1 0.000178324 0.000495984 -0.000497243 20 1 0.000072811 -0.000605678 0.000772081 21 1 -0.000368451 0.000239305 0.001455722 22 1 0.000387046 0.000539598 -0.000201823 23 1 0.000533818 -0.000323700 -0.000488483 24 1 -0.000099189 -0.000437506 0.000394537 25 1 0.000060235 0.000274439 0.000130564 26 1 -0.000369968 0.000100154 -0.000259586 27 1 0.000024142 -0.000035376 0.000001793 28 1 -0.000105972 0.000009461 0.000009726 29 1 0.000018019 -0.000002107 -0.000013426 30 1 -0.000029065 -0.000075343 0.000023789 31 1 0.000022963 -0.000044646 -0.000012995 ------------------------------------------------------------------- Cartesian Forces: Max 0.002299719 RMS 0.000741481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001682841 RMS 0.000488098 Search for a local minimum. Step number 13 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= 2.17D-03 DEPred=-2.03D-03 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.73D+00 DXMaxT set to 1.25D+00 Eigenvalues --- 0.00235 0.00502 0.01144 0.01220 0.01381 Eigenvalues --- 0.01445 0.01634 0.01914 0.02032 0.02100 Eigenvalues --- 0.02410 0.02902 0.03245 0.03347 0.03983 Eigenvalues --- 0.04464 0.04907 0.04991 0.05189 0.05451 Eigenvalues --- 0.05593 0.05716 0.06091 0.06540 0.06710 Eigenvalues --- 0.06945 0.07433 0.07438 0.07449 0.07553 Eigenvalues --- 0.07717 0.08026 0.08070 0.08966 0.09682 Eigenvalues --- 0.09835 0.10114 0.10326 0.10565 0.11127 Eigenvalues --- 0.11649 0.12693 0.14093 0.14584 0.14838 Eigenvalues --- 0.14955 0.15998 0.16057 0.16478 0.19250 Eigenvalues --- 0.19985 0.22599 0.23224 0.25081 0.25515 Eigenvalues --- 0.26274 0.28486 0.28687 0.28910 0.29898 Eigenvalues --- 0.30494 0.31178 0.31340 0.31785 0.31946 Eigenvalues --- 0.31983 0.32266 0.32347 0.32354 0.32360 Eigenvalues --- 0.32369 0.32394 0.32422 0.32437 0.32442 Eigenvalues --- 0.32471 0.32538 0.32561 0.33117 0.33847 Eigenvalues --- 0.34248 0.34349 0.41002 0.41683 0.45290 Eigenvalues --- 0.45560 0.494901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.60055899D-04. DIIS coeffs: 0.35700 0.81788 -1.03634 0.06999 0.79146 EnCoef did 1 forward-backward iterations Matrix for removal 3 Erem= -580.434524858778 Crem=-0.963D+00 En-DIIS coeffs: 0.33165 0.98328 -0.96273 0.06502 0.58279 Point # 5 is marked for removal Iteration 1 RMS(Cart)= 0.04366875 RMS(Int)= 0.00230221 Iteration 2 RMS(Cart)= 0.00119432 RMS(Int)= 0.00212500 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00212500 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84764 -0.00046 0.00285 -0.00163 -0.00012 2.84752 R2 2.87602 -0.00046 0.00250 -0.00152 0.00180 2.87782 R3 2.88463 -0.00102 0.00050 -0.00041 0.00037 2.88500 R4 2.05658 0.00046 -0.00100 0.00062 -0.00038 2.05621 R5 2.87350 -0.00058 0.00057 0.00022 0.00173 2.87522 R6 2.88379 -0.00117 0.00133 -0.00075 0.00051 2.88430 R7 2.05555 0.00047 -0.00043 0.00028 -0.00015 2.05539 R8 2.87098 -0.00122 0.00088 -0.00102 -0.00025 2.87072 R9 2.86589 -0.00168 -0.00621 0.00325 -0.00279 2.86311 R10 2.93069 -0.00021 -0.00754 0.00442 -0.00350 2.92719 R11 2.07390 0.00022 0.00065 0.00048 0.00114 2.07504 R12 2.06864 -0.00018 0.00061 -0.00092 -0.00031 2.06833 R13 2.93319 0.00077 -0.00514 0.00165 -0.00370 2.92949 R14 2.07006 0.00025 0.00048 0.00031 0.00078 2.07084 R15 2.07193 -0.00003 -0.00005 -0.00012 -0.00017 2.07176 R16 2.92972 0.00001 -0.00751 0.00331 -0.00425 2.92548 R17 2.06849 0.00054 -0.00043 0.00116 0.00073 2.06922 R18 2.06119 -0.00056 0.00186 -0.00195 -0.00009 2.06109 R19 2.93519 0.00025 -0.00736 0.00363 -0.00375 2.93144 R20 2.06870 0.00029 -0.00053 0.00118 0.00065 2.06935 R21 2.06756 -0.00007 0.00077 -0.00086 -0.00009 2.06747 R22 2.07184 0.00006 0.00039 -0.00046 -0.00007 2.07176 R23 2.07236 -0.00001 0.00029 0.00054 0.00083 2.07319 R24 2.71960 0.00146 0.00030 0.00240 0.00271 2.72231 R25 2.08107 0.00010 -0.00041 0.00034 -0.00008 2.08099 R26 2.64904 -0.00003 -0.00049 -0.00007 -0.00056 2.64848 R27 2.65861 0.00040 0.00127 -0.00068 0.00059 2.65919 R28 2.07580 0.00000 -0.00003 0.00037 0.00034 2.07614 R29 2.07830 0.00003 -0.00011 0.00049 0.00038 2.07868 R30 2.68438 0.00011 -0.00063 0.00045 -0.00018 2.68420 R31 2.07971 0.00000 -0.00009 0.00023 0.00014 2.07985 R32 2.06397 -0.00007 0.00050 -0.00023 0.00027 2.06424 R33 2.07241 0.00003 -0.00013 0.00018 0.00005 2.07247 A1 2.05627 -0.00076 0.00052 -0.00024 0.00028 2.05655 A2 2.06722 0.00073 0.00041 0.00186 0.00355 2.07076 A3 1.88204 0.00011 -0.00815 0.00226 -0.00388 1.87815 A4 2.11964 0.00013 0.00330 -0.00058 0.00273 2.12237 A5 2.05701 -0.00012 0.00208 -0.00229 -0.00226 2.05476 A6 2.03311 -0.00085 0.00137 0.00085 0.00202 2.03513 A7 2.07774 0.00059 0.00313 -0.00133 0.00303 2.08077 A8 1.88625 0.00012 -0.00732 0.00076 -0.00454 1.88171 A9 2.11819 -0.00008 0.00222 -0.00034 0.00201 2.12020 A10 2.06304 0.00012 -0.00068 0.00027 -0.00233 2.06071 A11 1.90486 0.00068 -0.00886 0.00315 -0.00218 1.90268 A12 2.08277 -0.00045 0.00085 0.00222 0.00394 2.08671 A13 2.10982 -0.00043 0.00048 0.00052 0.00160 2.11143 A14 1.90663 0.00074 -0.00984 0.00228 -0.00363 1.90300 A15 2.14462 -0.00039 0.01072 -0.00472 0.00079 2.14540 A16 1.84395 -0.00099 -0.01779 0.00367 -0.00554 1.83840 A17 1.90368 0.00061 -0.00052 0.00002 -0.00214 1.90153 A18 1.95922 0.00007 0.01203 -0.00526 0.00374 1.96296 A19 1.93292 0.00050 -0.00557 0.00508 -0.00219 1.93072 A20 1.96020 0.00017 0.00671 -0.00071 0.00280 1.96300 A21 1.86441 -0.00033 0.00417 -0.00261 0.00307 1.86748 A22 1.85421 -0.00072 -0.01889 0.00488 -0.00510 1.84911 A23 1.90833 0.00042 0.00021 -0.00217 -0.00368 1.90465 A24 1.95908 0.00000 0.01249 -0.00429 0.00487 1.96395 A25 1.92461 0.00076 0.00170 -0.00037 -0.00069 1.92391 A26 1.94924 -0.00010 0.00224 0.00261 0.00167 1.95091 A27 1.86882 -0.00032 0.00194 -0.00076 0.00272 1.87154 A28 1.86836 0.00012 -0.02118 0.00308 -0.00845 1.85991 A29 1.93834 0.00033 -0.00642 0.00443 -0.00315 1.93520 A30 1.96031 -0.00010 0.01576 -0.00577 0.00701 1.96732 A31 1.91770 0.00013 -0.00884 0.00413 -0.00580 1.91190 A32 1.91444 -0.00034 0.01474 -0.00352 0.00754 1.92198 A33 1.86504 -0.00014 0.00397 -0.00225 0.00273 1.86777 A34 1.86034 0.00055 -0.01787 0.00362 -0.00506 1.85528 A35 1.92213 0.00009 -0.01017 0.00850 -0.00314 1.91899 A36 1.95103 -0.00039 0.01483 -0.00713 0.00454 1.95556 A37 1.92523 0.00010 -0.00687 0.00589 -0.00223 1.92300 A38 1.94751 -0.00040 0.01417 -0.00733 0.00361 1.95112 A39 1.85857 0.00005 0.00416 -0.00318 0.00215 1.86073 A40 1.85736 -0.00081 -0.01673 0.00352 -0.00384 1.85352 A41 1.96141 0.00006 0.01336 -0.00580 0.00434 1.96575 A42 1.90257 0.00049 -0.00152 0.00040 -0.00306 1.89952 A43 1.95125 -0.00006 0.00832 -0.00203 0.00268 1.95393 A44 1.92668 0.00068 -0.00657 0.00593 -0.00237 1.92431 A45 1.86490 -0.00030 0.00220 -0.00177 0.00198 1.86688 A46 1.84463 -0.00074 -0.01575 0.00245 -0.00548 1.83916 A47 1.86872 0.00009 0.00266 -0.00352 -0.00313 1.86558 A48 1.95562 -0.00009 0.01051 -0.00252 0.00561 1.96124 A49 1.96473 0.00109 -0.00503 0.00636 -0.00066 1.96407 A50 1.94408 -0.00011 0.00198 0.00231 0.00180 1.94588 A51 1.88563 -0.00022 0.00512 -0.00509 0.00168 1.88731 A52 2.02134 0.00083 -0.00007 0.00077 0.00070 2.02204 A53 2.00255 0.00054 -0.00019 0.00084 0.00065 2.00319 A54 1.93725 -0.00018 0.00075 -0.00022 0.00052 1.93777 A55 1.83956 -0.00006 0.00165 -0.00141 0.00025 1.83981 A56 1.83568 0.00003 -0.00130 0.00128 -0.00002 1.83566 A57 1.92650 -0.00031 -0.00014 -0.00081 -0.00095 1.92555 A58 1.92350 -0.00004 -0.00084 0.00033 -0.00050 1.92300 A59 1.97759 -0.00013 0.00209 -0.00180 0.00029 1.97788 A60 1.94066 0.00002 0.00003 -0.00012 -0.00008 1.94058 A61 1.86803 -0.00006 0.00035 -0.00059 -0.00024 1.86779 A62 1.95138 -0.00001 -0.00116 0.00104 -0.00011 1.95127 A63 1.90124 0.00001 -0.00018 0.00033 0.00015 1.90140 A64 1.89413 -0.00001 0.00066 -0.00078 -0.00012 1.89401 A65 1.90764 0.00005 0.00028 0.00013 0.00041 1.90805 D1 -2.92852 0.00111 -0.02053 0.00364 -0.01128 -2.93980 D2 -0.28030 0.00083 -0.01250 0.00330 -0.00621 -0.28651 D3 -0.26771 0.00074 -0.01314 0.00153 -0.00847 -0.27619 D4 2.38051 0.00046 -0.00510 0.00119 -0.00340 2.37710 D5 0.04939 0.00011 0.00045 0.00031 0.00062 0.05001 D6 2.64413 -0.00024 0.00810 -0.00021 0.00484 2.64897 D7 -2.40354 -0.00001 0.00374 0.00190 0.00632 -2.39722 D8 0.19120 -0.00036 0.01139 0.00139 0.01055 0.20174 D9 -0.95750 0.00061 0.05401 -0.02524 0.02836 -0.92914 D10 1.18374 0.00002 0.06072 -0.02894 0.03175 1.21549 D11 -3.03546 0.00001 0.07093 -0.03443 0.03488 -3.00058 D12 0.18060 0.00052 0.04947 -0.02346 0.02711 0.20771 D13 2.32184 -0.00007 0.05617 -0.02716 0.03050 2.35234 D14 -1.89736 -0.00009 0.06639 -0.03265 0.03362 -1.86373 D15 2.66204 0.00074 0.04712 -0.02429 0.02397 2.68602 D16 -1.47991 0.00015 0.05382 -0.02799 0.02737 -1.45254 D17 0.58408 0.00014 0.06404 -0.03348 0.03049 0.61457 D18 2.68960 -0.00008 0.00618 -0.00413 -0.00051 2.68908 D19 0.04561 0.00016 0.00070 0.00084 0.00171 0.04732 D20 0.22234 -0.00035 0.01455 -0.00522 0.00721 0.22955 D21 -2.42165 -0.00011 0.00907 -0.00025 0.00943 -2.41222 D22 -0.97265 0.00065 0.06054 -0.02162 0.03833 -0.93432 D23 -3.04942 -0.00007 0.06841 -0.02278 0.04391 -3.00552 D24 1.16256 0.00004 0.05780 -0.01772 0.03991 1.20247 D25 0.16616 0.00061 0.05804 -0.02158 0.03721 0.20337 D26 -1.91062 -0.00011 0.06591 -0.02274 0.04278 -1.86783 D27 2.30136 0.00001 0.05529 -0.01768 0.03879 2.34015 D28 2.65803 0.00078 0.05154 -0.02081 0.03177 2.68980 D29 0.58125 0.00006 0.05941 -0.02197 0.03735 0.61860 D30 -1.48996 0.00018 0.04880 -0.01691 0.03335 -1.45660 D31 -0.25855 -0.00066 -0.05012 0.02307 -0.02799 -0.28654 D32 1.81990 -0.00029 -0.06590 0.03108 -0.03468 1.78522 D33 -2.40053 -0.00026 -0.05322 0.02464 -0.02997 -2.43050 D34 0.87803 -0.00033 -0.05394 0.02423 -0.02979 0.84824 D35 2.95648 0.00003 -0.06972 0.03224 -0.03647 2.92000 D36 -1.26395 0.00007 -0.05705 0.02580 -0.03177 -1.29571 D37 -2.82997 -0.00029 -0.05405 0.02086 -0.03352 -2.86349 D38 -0.75152 0.00007 -0.06983 0.02887 -0.04021 -0.79173 D39 1.31124 0.00011 -0.05715 0.02242 -0.03550 1.27574 D40 0.89628 -0.00055 -0.06394 0.02135 -0.04208 0.85420 D41 2.99449 0.00039 -0.07620 0.02823 -0.04723 2.94727 D42 -1.22423 0.00012 -0.06197 0.01839 -0.04396 -1.26819 D43 -0.23806 -0.00086 -0.06008 0.02049 -0.04002 -0.27807 D44 1.86016 0.00008 -0.07233 0.02737 -0.04516 1.81499 D45 -2.35857 -0.00019 -0.05810 0.01753 -0.04190 -2.40047 D46 -2.87012 -0.00061 -0.06197 0.02373 -0.03798 -2.90811 D47 -0.77191 0.00033 -0.07423 0.03061 -0.04313 -0.81504 D48 1.29255 0.00006 -0.06000 0.02077 -0.03987 1.25268 D49 0.36608 0.00104 0.08179 -0.03767 0.04459 0.41067 D50 -1.72243 0.00055 0.10370 -0.05156 0.05194 -1.67049 D51 2.49836 0.00067 0.09604 -0.04863 0.04844 2.54680 D52 -1.69289 0.00062 0.09443 -0.04244 0.05143 -1.64145 D53 2.50179 0.00013 0.11634 -0.05634 0.05878 2.56057 D54 0.43939 0.00025 0.10868 -0.05340 0.05528 0.49467 D55 2.50744 0.00058 0.08849 -0.04214 0.04717 2.55460 D56 0.41892 0.00008 0.11040 -0.05604 0.05451 0.47344 D57 -1.64347 0.00021 0.10273 -0.05310 0.05102 -1.59246 D58 -0.31234 -0.00115 -0.09477 0.03420 -0.06182 -0.37415 D59 1.78108 -0.00073 -0.11931 0.04369 -0.07578 1.70529 D60 -2.41463 -0.00074 -0.10821 0.03997 -0.06973 -2.48436 D61 1.75373 -0.00066 -0.10401 0.03423 -0.06947 1.68426 D62 -2.43604 -0.00024 -0.12854 0.04372 -0.08344 -2.51949 D63 -0.34857 -0.00025 -0.11745 0.04001 -0.07739 -0.42595 D64 -2.45376 -0.00061 -0.09897 0.03470 -0.06545 -2.51922 D65 -0.36035 -0.00019 -0.12351 0.04419 -0.07942 -0.43977 D66 1.72713 -0.00021 -0.11241 0.04048 -0.07337 1.65376 D67 0.33816 0.00120 0.09675 -0.03409 0.06273 0.40089 D68 -1.69598 0.00097 0.10508 -0.03465 0.07012 -1.62586 D69 2.46611 0.00055 0.10061 -0.03427 0.06711 2.53322 D70 -1.76843 0.00065 0.11895 -0.04365 0.07476 -1.69367 D71 2.48062 0.00043 0.12728 -0.04422 0.08215 2.56277 D72 0.35953 0.00001 0.12281 -0.04383 0.07914 0.43867 D73 2.46944 0.00095 0.11118 -0.04126 0.07043 2.53987 D74 0.43530 0.00072 0.11951 -0.04183 0.07782 0.51313 D75 -1.68579 0.00031 0.11504 -0.04145 0.07481 -1.61098 D76 -0.33879 -0.00105 -0.08236 0.03802 -0.04476 -0.38355 D77 -2.48641 -0.00055 -0.09245 0.04409 -0.04920 -2.53562 D78 1.72334 -0.00058 -0.09617 0.04369 -0.05185 1.67149 D79 1.74771 -0.00057 -0.10666 0.05362 -0.05272 1.69499 D80 -0.39991 -0.00006 -0.11675 0.05969 -0.05716 -0.45708 D81 -2.47335 -0.00010 -0.12048 0.05930 -0.05981 -2.53316 D82 -2.47329 -0.00070 -0.09706 0.04884 -0.04920 -2.52248 D83 1.66228 -0.00019 -0.10715 0.05492 -0.05364 1.60864 D84 -0.41116 -0.00023 -0.11088 0.05452 -0.05629 -0.46744 D85 2.70096 0.00011 -0.00470 0.02007 0.01198 2.71293 D86 -1.56252 -0.00014 -0.02454 0.02432 0.00311 -1.55941 D87 0.59149 0.00029 -0.02176 0.02785 0.00615 0.59764 D88 1.36748 0.00037 0.00693 -0.00200 0.00492 1.37240 D89 -0.71034 0.00009 0.00820 -0.00408 0.00412 -0.70623 D90 -2.79265 0.00027 0.00780 -0.00351 0.00429 -2.78835 D91 1.22402 -0.00001 0.00166 -0.00397 -0.00232 1.22170 D92 -2.92535 0.00011 0.00155 -0.00283 -0.00128 -2.92662 D93 -0.85093 -0.00008 -0.00025 -0.00213 -0.00238 -0.85330 D94 1.03495 0.00001 -0.03188 0.02031 -0.01157 1.02338 D95 3.10950 0.00000 -0.03185 0.02028 -0.01157 3.09793 D96 -1.08523 0.00002 -0.03195 0.02067 -0.01128 -1.09651 Item Value Threshold Converged? Maximum Force 0.001683 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.192707 0.001800 NO RMS Displacement 0.043856 0.001200 NO Predicted change in Energy=-1.077910D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232818 -1.001645 1.609004 2 6 0 1.743815 -0.357515 0.346249 3 6 0 0.296200 -0.819717 0.422075 4 6 0 -0.116347 -2.186524 -0.096938 5 6 0 1.745490 1.168352 0.309629 6 6 0 0.301014 1.604490 0.665237 7 6 0 0.901896 -3.181125 0.514095 8 6 0 1.464573 -2.499841 1.789098 9 6 0 -0.612695 0.391173 0.365901 10 8 0 -1.170655 0.434477 -0.961537 11 6 0 -2.394507 1.105530 -1.088504 12 8 0 -2.297282 2.509067 -1.116716 13 6 0 -1.706105 3.008025 -2.307990 14 1 0 1.142004 -0.392003 2.505689 15 1 0 2.477386 -0.884801 -0.259444 16 1 0 -1.132753 -2.409263 0.253847 17 1 0 -0.138606 -2.229520 -1.190379 18 1 0 2.004381 1.503003 -0.701238 19 1 0 2.482244 1.604111 0.994643 20 1 0 0.222996 1.869193 1.724877 21 1 0 -0.029438 2.472962 0.094144 22 1 0 1.710102 -3.373825 -0.199216 23 1 0 0.445575 -4.149730 0.738901 24 1 0 2.519986 -2.746628 1.953837 25 1 0 0.914327 -2.839325 2.675425 26 1 0 -1.443967 0.324996 1.085123 27 1 0 -3.057351 0.880118 -0.241835 28 1 0 -2.835741 0.734184 -2.025195 29 1 0 -2.276395 2.695831 -3.196047 30 1 0 -1.722991 4.098184 -2.240929 31 1 0 -0.669874 2.667464 -2.422004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506842 0.000000 3 C 1.522876 1.521503 0.000000 4 C 2.476777 2.646109 1.519121 0.000000 5 C 2.580716 1.526308 2.462825 3.858358 0.000000 6 C 2.924191 2.456195 2.436376 3.889329 1.550221 7 C 2.461395 2.951232 2.439586 1.549003 4.435246 8 C 1.526674 2.597951 2.461029 2.480848 3.965272 9 C 2.625103 2.472663 1.515091 2.665540 2.483588 10 O 3.800896 3.291154 2.374668 2.954444 3.264711 11 C 4.987407 4.617871 3.637077 4.124419 4.370160 12 O 5.675937 5.166046 4.491640 5.276836 4.491768 13 C 6.329105 5.502163 5.110195 5.865102 4.706361 14 H 1.088097 2.241997 2.289055 3.402561 2.760722 15 H 2.248044 1.087668 2.286106 2.906604 2.252766 16 H 3.068186 3.534523 2.144029 1.098063 4.592028 17 H 3.350377 3.067431 2.185545 1.094512 4.164778 18 H 3.493679 2.150965 3.094309 4.298288 1.095842 19 H 2.954399 2.194008 3.313845 4.723679 1.096329 20 H 3.045469 3.028488 2.988794 4.459036 2.193649 21 H 3.995120 3.349565 3.324953 4.664212 2.213325 22 H 3.020712 3.065419 2.984726 2.180840 4.570727 23 H 3.359653 4.027468 3.348384 2.206482 5.491452 24 H 2.195604 2.982389 3.317305 3.386688 4.316288 25 H 2.148431 3.503212 3.088443 3.028933 4.727505 26 H 3.033086 3.342711 2.185905 3.076942 3.388994 27 H 5.037081 4.992872 3.817920 4.251445 4.842981 28 H 5.724831 5.271422 4.267645 4.432134 5.160192 29 H 7.005314 6.167080 5.662873 6.173141 5.549641 30 H 7.040387 6.210111 5.945963 6.831950 5.207650 31 H 5.773355 4.758110 4.602447 5.410501 3.942478 6 7 8 9 10 6 C 0.000000 7 C 4.825558 0.000000 8 C 4.411628 1.551253 0.000000 9 C 1.548097 3.882945 3.833861 0.000000 10 O 2.486189 4.421033 4.808393 1.440586 0.000000 11 C 3.254290 5.640036 6.014299 2.408413 1.401516 12 O 3.277920 6.728489 6.905394 3.085687 2.365860 13 C 3.852080 7.285013 7.561476 3.897840 2.953438 14 H 2.842624 3.435593 2.249563 2.875939 4.248896 15 H 3.433395 2.890266 2.798333 3.401143 3.942288 16 H 4.281955 2.191642 3.018493 2.850519 3.092806 17 H 4.282079 2.212109 3.394192 3.084607 2.866072 18 H 2.186096 4.963221 4.745095 3.037111 3.360113 19 H 2.205963 5.062303 4.302236 3.383073 4.305619 20 H 1.094985 5.237615 4.542477 2.174797 3.349253 21 H 1.090683 5.745645 5.462024 2.178965 2.563642 22 H 5.245610 1.095054 2.185755 4.459815 4.835603 23 H 5.756506 1.094058 2.205312 4.677485 5.149626 24 H 5.051392 2.209041 1.096331 4.709675 5.677999 25 H 4.915740 2.188225 1.097085 4.254623 5.319062 26 H 2.204170 4.256997 4.115202 1.101214 2.067729 27 H 3.553323 5.721954 5.999717 2.566077 2.067894 28 H 4.223161 5.978927 6.595487 3.282824 1.998425 29 H 4.769023 7.642336 8.114279 4.557063 3.365920 30 H 4.331386 8.213922 8.362751 4.665860 3.919779 31 H 3.406405 6.730314 6.999305 3.599609 2.714770 11 12 13 14 15 11 C 0.000000 12 O 1.407183 0.000000 13 C 2.362315 1.420416 0.000000 14 H 5.260013 5.776393 6.545489 0.000000 15 H 5.327674 5.920364 6.070605 3.109994 0.000000 16 H 3.968337 5.236845 6.019863 3.783470 3.952285 17 H 4.027658 5.207640 5.580142 4.321730 3.085178 18 H 4.433754 4.437239 4.314447 3.823497 2.473970 19 H 5.326423 5.302891 5.515490 2.839714 2.787013 20 H 3.917859 3.851739 4.613284 2.562665 4.074837 21 H 2.976925 2.571109 2.977878 3.923754 4.205207 22 H 6.140299 7.177002 7.539589 4.065773 2.605301 23 H 6.246858 7.436811 8.071353 4.210352 3.972998 24 H 6.946022 7.762520 8.314990 2.783458 2.892548 25 H 6.377886 7.300689 8.117425 2.463744 3.857042 26 H 2.497482 3.216584 4.333657 3.036337 4.318389 27 H 1.098645 1.999149 3.259271 5.177042 5.809351 28 H 1.099989 2.065305 2.554683 6.133487 5.828234 29 H 2.642867 2.087806 1.100610 7.330073 6.636490 30 H 3.276430 2.029521 1.092350 7.134448 6.811724 31 H 2.681831 2.092205 1.096703 6.076627 5.215409 16 17 18 19 20 16 H 0.000000 17 H 1.762505 0.000000 18 H 5.104863 4.331672 0.000000 19 H 5.451986 5.132241 1.764819 0.000000 20 H 4.723047 5.042710 3.032073 2.389082 0.000000 21 H 5.007887 4.875987 2.389534 2.806126 1.757143 22 H 3.036029 2.389468 4.911423 5.177002 5.779521 23 H 2.399088 2.783990 6.037986 6.109019 6.103206 24 H 4.043054 4.149893 5.037325 4.455381 5.160853 25 H 3.199926 4.052773 5.607663 5.002751 4.853002 26 H 2.874725 3.661615 4.058312 4.130310 2.360635 27 H 3.843150 4.369056 5.120563 5.721901 3.950557 28 H 4.239748 4.093287 5.076488 6.177148 4.970630 29 H 6.266711 5.731660 5.096269 6.434157 5.580841 30 H 6.994222 6.607099 4.795718 5.862876 4.948018 31 H 5.757394 5.077361 3.386538 4.768652 4.316373 21 22 23 24 25 21 H 0.000000 22 H 6.107125 0.000000 23 H 6.670937 1.755312 0.000000 24 H 6.099356 2.384309 2.783513 0.000000 25 H 5.981145 3.030265 2.384745 1.762788 0.000000 26 H 2.756210 5.027818 4.869642 5.089447 4.254825 27 H 3.437774 6.389558 6.207391 7.005780 6.174049 28 H 3.923046 6.393327 6.500760 7.525462 6.994913 29 H 3.990470 7.855818 8.351925 8.896457 8.677145 30 H 3.310896 8.472640 9.033833 9.080219 8.902528 31 H 2.603649 6.863107 7.596689 7.657388 7.669302 26 27 28 29 30 26 H 0.000000 27 H 2.161477 0.000000 28 H 3.431989 1.802992 0.000000 29 H 4.964093 3.554444 2.351982 0.000000 30 H 5.037601 4.016571 3.549824 1.784685 0.000000 31 H 4.287927 3.694291 2.930189 1.783496 1.785722 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.172443 0.730608 -0.562976 2 6 0 -1.420334 1.106141 0.687576 3 6 0 -1.052246 -0.168545 -0.057178 4 6 0 -1.639294 -1.509193 0.349968 5 6 0 -0.267986 2.093159 0.521733 6 6 0 0.649816 1.495847 -0.575556 7 6 0 -3.163544 -1.266223 0.480503 8 6 0 -3.485021 -0.032515 -0.403240 9 6 0 0.342037 -0.020326 -0.631205 10 8 0 1.223552 -0.793654 0.205563 11 6 0 2.407357 -1.237360 -0.399398 12 8 0 3.415772 -0.261889 -0.507664 13 6 0 3.988114 0.096427 0.741983 14 1 0 -2.050893 1.348668 -1.450210 15 1 0 -1.934418 1.075873 1.645607 16 1 0 -1.430965 -2.244049 -0.438910 17 1 0 -1.196846 -1.896588 1.273073 18 1 0 0.276415 2.172109 1.469501 19 1 0 -0.612244 3.100603 0.260050 20 1 0 0.438583 1.948507 -1.549964 21 1 0 1.709229 1.656417 -0.371960 22 1 0 -3.420984 -1.060270 1.524750 23 1 0 -3.746163 -2.142728 0.181745 24 1 0 -4.281821 0.584455 0.028499 25 1 0 -3.830378 -0.354347 -1.393568 26 1 0 0.415820 -0.409512 -1.658708 27 1 0 2.221782 -1.574606 -1.428401 28 1 0 2.754173 -2.078460 0.218860 29 1 0 4.424840 -0.779541 1.245263 30 1 0 4.781236 0.818484 0.535053 31 1 0 3.249312 0.551210 1.412878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7416160 0.4693961 0.4089692 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 285 basis functions, 490 primitive gaussians, 285 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 864.7557143468 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 285 RedAO= T NBF= 285 NBsUse= 285 1.00D-06 NBFU= 285 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) = -580.435124058 A.U. after 11 cycles Convg = 0.2376D-08 -V/T = 2.0095 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 -0.000516111 -0.000230358 -0.001261660 2 6 -0.001108618 0.000442262 0.000509037 3 6 0.001365177 0.000080970 0.000459496 4 6 -0.001326126 0.000413192 0.001409583 5 6 0.000407521 -0.000879734 -0.002094584 6 6 0.000287793 -0.000768333 0.002015169 7 6 0.001756842 0.001539791 -0.001608786 8 6 -0.001649237 0.000454632 0.001880239 9 6 0.000823269 -0.000048655 -0.001680985 10 8 -0.000431671 -0.000648659 -0.000541208 11 6 0.000232062 -0.000183526 -0.000038665 12 8 -0.000341654 0.000345008 -0.000088193 13 6 0.000114299 0.000111574 -0.000142014 14 1 -0.000056708 0.000386058 0.000251318 15 1 0.000141304 -0.000627401 -0.000104133 16 1 -0.000140246 0.000139121 -0.000122521 17 1 -0.000484174 -0.000305544 0.000166278 18 1 0.000361116 -0.000163669 -0.000062948 19 1 0.000177087 0.000453502 -0.000464864 20 1 0.000096951 -0.000503680 0.000622254 21 1 -0.000357882 0.000179268 0.001299502 22 1 0.000178454 0.000352783 -0.000096961 23 1 0.000498494 -0.000295644 -0.000488593 24 1 -0.000093496 -0.000358312 0.000333692 25 1 0.000310157 0.000220329 0.000115336 26 1 -0.000359217 0.000012710 -0.000261048 27 1 0.000119734 0.000001666 -0.000072397 28 1 -0.000047960 0.000030464 0.000079329 29 1 0.000026335 0.000046373 0.000009277 30 1 0.000017144 -0.000172283 -0.000002097 31 1 -0.000000642 -0.000023906 -0.000018854 ------------------------------------------------------------------- Cartesian Forces: Max 0.002094584 RMS 0.000691855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001294586 RMS 0.000429700 Search for a local minimum. Step number 14 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 13 14 DE= -1.24D-03 DEPred=-1.08D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 4.42D-01 DXNew= 2.1009D+00 1.3268D+00 Trust test= 1.15D+00 RLast= 4.42D-01 DXMaxT set to 1.33D+00 Eigenvalues --- 0.00101 0.00440 0.01136 0.01214 0.01300 Eigenvalues --- 0.01445 0.01635 0.01910 0.01992 0.02043 Eigenvalues --- 0.02416 0.02895 0.03247 0.03334 0.03957 Eigenvalues --- 0.04518 0.04881 0.04969 0.05214 0.05447 Eigenvalues --- 0.05612 0.05724 0.06146 0.06537 0.06791 Eigenvalues --- 0.06905 0.07380 0.07389 0.07400 0.07515 Eigenvalues --- 0.07721 0.08030 0.08163 0.08989 0.09677 Eigenvalues --- 0.09822 0.10114 0.10317 0.10567 0.11089 Eigenvalues --- 0.11633 0.12690 0.14066 0.14544 0.14795 Eigenvalues --- 0.14932 0.15998 0.16051 0.16487 0.19188 Eigenvalues --- 0.19940 0.22542 0.23104 0.25061 0.25512 Eigenvalues --- 0.26446 0.28276 0.28658 0.28903 0.29828 Eigenvalues --- 0.30411 0.31158 0.31280 0.31759 0.31944 Eigenvalues --- 0.31982 0.32248 0.32351 0.32353 0.32358 Eigenvalues --- 0.32370 0.32396 0.32421 0.32436 0.32445 Eigenvalues --- 0.32472 0.32540 0.32561 0.33140 0.33815 Eigenvalues --- 0.34221 0.34350 0.40708 0.41737 0.45216 Eigenvalues --- 0.45511 0.489941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.73262850D-04. DIIS coeffs: 1.15190 -0.86588 0.81548 -1.65404 1.55254 Matrix for removal 2 Erem= -580.434524858778 Crem=-0.165D+01 En-DIIS coeffs: 1.15190 -0.86588 0.81548 -1.65404 1.55254 Point # 5 is marked for removal Iteration 1 RMS(Cart)= 0.01767394 RMS(Int)= 0.00168289 Iteration 2 RMS(Cart)= 0.00014209 RMS(Int)= 0.00168028 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00168028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84752 -0.00044 0.00159 -0.00101 -0.00055 2.84697 R2 2.87782 -0.00050 0.00090 -0.00159 -0.00012 2.87770 R3 2.88500 -0.00092 -0.00038 0.00016 0.00001 2.88501 R4 2.05621 0.00042 0.00031 -0.00031 0.00000 2.05621 R5 2.87522 -0.00055 -0.00103 0.00086 0.00068 2.87590 R6 2.88430 -0.00094 0.00011 0.00038 0.00035 2.88465 R7 2.05539 0.00046 0.00083 -0.00065 0.00018 2.05557 R8 2.87072 -0.00108 0.00057 -0.00066 -0.00014 2.87058 R9 2.86311 -0.00129 -0.00038 0.00033 0.00012 2.86322 R10 2.92719 -0.00007 -0.00295 0.00289 -0.00043 2.92677 R11 2.07504 0.00006 -0.00053 0.00069 0.00016 2.07520 R12 2.06833 -0.00014 0.00089 -0.00088 0.00001 2.06834 R13 2.92949 0.00075 -0.00162 0.00042 -0.00135 2.92814 R14 2.07084 0.00010 -0.00002 0.00007 0.00005 2.07089 R15 2.07176 0.00001 0.00039 -0.00017 0.00022 2.07198 R16 2.92548 0.00003 -0.00190 0.00110 -0.00072 2.92476 R17 2.06922 0.00047 -0.00024 0.00073 0.00049 2.06971 R18 2.06109 -0.00043 0.00039 -0.00048 -0.00010 2.06099 R19 2.93144 0.00048 -0.00270 0.00257 -0.00020 2.93125 R20 2.06935 0.00013 -0.00054 0.00061 0.00007 2.06942 R21 2.06747 -0.00005 0.00046 -0.00039 0.00007 2.06754 R22 2.07176 0.00004 0.00071 -0.00069 0.00002 2.07178 R23 2.07319 -0.00013 -0.00047 0.00056 0.00009 2.07328 R24 2.72231 0.00082 -0.00149 0.00168 0.00019 2.72250 R25 2.08099 0.00010 0.00052 -0.00027 0.00025 2.08124 R26 2.64848 0.00002 0.00045 -0.00036 0.00009 2.64857 R27 2.65919 0.00030 0.00057 -0.00040 0.00017 2.65936 R28 2.07614 -0.00012 -0.00045 0.00036 -0.00009 2.07605 R29 2.07868 -0.00006 -0.00044 0.00047 0.00003 2.07871 R30 2.68420 0.00016 -0.00010 0.00021 0.00011 2.68431 R31 2.07985 -0.00004 -0.00029 0.00032 0.00002 2.07987 R32 2.06424 -0.00017 -0.00013 0.00002 -0.00012 2.06413 R33 2.07247 0.00000 -0.00011 0.00016 0.00005 2.07252 A1 2.05655 -0.00072 -0.00023 0.00036 -0.00008 2.05647 A2 2.07076 0.00061 -0.00112 0.00095 0.00096 2.07172 A3 1.87815 0.00010 -0.00172 -0.00073 -0.00110 1.87706 A4 2.12237 0.00009 0.00046 0.00023 0.00085 2.12322 A5 2.05476 -0.00004 0.00184 -0.00097 -0.00065 2.05411 A6 2.03513 -0.00082 -0.00149 0.00193 0.00044 2.03557 A7 2.08077 0.00053 0.00110 -0.00182 0.00018 2.08095 A8 1.88171 0.00015 -0.00178 -0.00100 -0.00099 1.88072 A9 2.12020 -0.00011 -0.00106 0.00157 0.00057 2.12077 A10 2.06071 0.00015 0.00147 -0.00006 -0.00018 2.06053 A11 1.90268 0.00063 -0.00389 0.00124 -0.00003 1.90265 A12 2.08671 -0.00056 -0.00219 0.00202 0.00063 2.08734 A13 2.11143 -0.00044 0.00003 -0.00034 -0.00005 2.11138 A14 1.90300 0.00057 -0.00486 -0.00008 -0.00168 1.90132 A15 2.14540 -0.00019 0.00642 -0.00149 0.00088 2.14629 A16 1.83840 -0.00083 -0.00664 -0.00071 -0.00105 1.83735 A17 1.90153 0.00057 0.00097 -0.00002 -0.00007 1.90146 A18 1.96296 0.00006 0.00470 -0.00195 0.00041 1.96336 A19 1.93072 0.00048 -0.00234 0.00399 0.00049 1.93121 A20 1.96300 0.00011 0.00260 -0.00003 0.00024 1.96324 A21 1.86748 -0.00034 0.00007 -0.00112 0.00000 1.86748 A22 1.84911 -0.00065 -0.01053 0.00172 -0.00132 1.84779 A23 1.90465 0.00045 0.00356 -0.00297 -0.00075 1.90389 A24 1.96395 0.00000 0.00455 -0.00038 0.00131 1.96526 A25 1.92391 0.00069 0.00321 -0.00226 -0.00072 1.92319 A26 1.95091 -0.00009 0.00003 0.00377 0.00125 1.95216 A27 1.87154 -0.00034 -0.00096 -0.00012 0.00015 1.87169 A28 1.85991 0.00004 -0.00911 -0.00178 -0.00271 1.85720 A29 1.93520 0.00029 -0.00010 -0.00030 -0.00122 1.93398 A30 1.96732 -0.00001 0.00434 0.00068 0.00238 1.96971 A31 1.91190 0.00015 -0.00020 -0.00061 -0.00162 1.91028 A32 1.92198 -0.00030 0.00164 0.00377 0.00226 1.92423 A33 1.86777 -0.00016 0.00169 -0.00169 0.00083 1.86861 A34 1.85528 0.00031 -0.00547 -0.00279 -0.00159 1.85369 A35 1.91899 0.00015 -0.00378 0.00495 0.00023 1.91921 A36 1.95556 -0.00029 0.00391 -0.00090 0.00071 1.95628 A37 1.92300 0.00018 -0.00165 0.00303 0.00070 1.92370 A38 1.95112 -0.00029 0.00462 -0.00157 0.00061 1.95174 A39 1.86073 -0.00005 0.00099 -0.00239 -0.00061 1.86012 A40 1.85352 -0.00070 -0.00752 0.00005 -0.00046 1.85306 A41 1.96575 0.00001 0.00438 -0.00215 -0.00019 1.96556 A42 1.89952 0.00048 0.00161 -0.00027 -0.00005 1.89947 A43 1.95393 -0.00010 0.00397 -0.00114 0.00019 1.95412 A44 1.92431 0.00069 -0.00229 0.00445 0.00096 1.92527 A45 1.86688 -0.00032 -0.00075 -0.00073 -0.00041 1.86648 A46 1.83916 -0.00062 -0.00908 0.00106 -0.00133 1.83783 A47 1.86558 0.00014 0.00381 -0.00382 -0.00185 1.86374 A48 1.96124 -0.00011 0.00238 0.00160 0.00185 1.96309 A49 1.96407 0.00091 -0.00033 0.00206 0.00010 1.96417 A50 1.94588 -0.00007 0.00059 0.00325 0.00174 1.94762 A51 1.88731 -0.00022 0.00225 -0.00420 -0.00062 1.88669 A52 2.02204 0.00071 0.00001 0.00045 0.00046 2.02250 A53 2.00319 0.00028 0.00039 -0.00034 0.00005 2.00324 A54 1.93777 -0.00010 -0.00088 0.00133 0.00046 1.93823 A55 1.83981 -0.00004 0.00017 -0.00057 -0.00040 1.83941 A56 1.83566 0.00007 -0.00090 0.00116 0.00027 1.83593 A57 1.92555 -0.00021 0.00094 -0.00138 -0.00044 1.92511 A58 1.92300 -0.00002 0.00029 -0.00024 0.00006 1.92306 A59 1.97788 -0.00020 0.00213 -0.00243 -0.00031 1.97758 A60 1.94058 0.00004 0.00052 -0.00044 0.00009 1.94067 A61 1.86779 -0.00002 0.00007 -0.00027 -0.00019 1.86760 A62 1.95127 0.00000 -0.00038 0.00051 0.00013 1.95140 A63 1.90140 -0.00002 -0.00023 0.00024 0.00002 1.90142 A64 1.89401 -0.00001 0.00015 -0.00017 -0.00002 1.89400 A65 1.90805 0.00000 -0.00017 0.00013 -0.00003 1.90802 D1 -2.93980 0.00110 -0.00389 -0.00318 -0.00261 -2.94241 D2 -0.28651 0.00083 -0.00093 -0.00306 -0.00172 -0.28823 D3 -0.27619 0.00076 -0.00206 -0.00272 -0.00227 -0.27846 D4 2.37710 0.00049 0.00090 -0.00260 -0.00138 2.37572 D5 0.05001 0.00006 0.00154 -0.00190 -0.00056 0.04945 D6 2.64897 -0.00016 0.00421 0.00046 0.00216 2.65113 D7 -2.39722 -0.00012 0.00007 0.00046 0.00097 -2.39625 D8 0.20174 -0.00033 0.00274 0.00282 0.00369 0.20543 D9 -0.92914 0.00060 0.00134 0.00492 0.00585 -0.92328 D10 1.21549 0.00000 0.00352 0.00221 0.00565 1.22115 D11 -3.00058 -0.00007 0.00640 -0.00020 0.00500 -2.99558 D12 0.20771 0.00053 -0.00060 0.00563 0.00583 0.21354 D13 2.35234 -0.00007 0.00159 0.00292 0.00563 2.35797 D14 -1.86373 -0.00014 0.00447 0.00051 0.00498 -1.85876 D15 2.68602 0.00075 0.00037 0.00393 0.00507 2.69109 D16 -1.45254 0.00016 0.00256 0.00122 0.00487 -1.44767 D17 0.61457 0.00008 0.00544 -0.00119 0.00422 0.61879 D18 2.68908 -0.00005 0.00553 -0.00429 -0.00078 2.68830 D19 0.04732 0.00009 0.00076 -0.00028 0.00056 0.04788 D20 0.22955 -0.00036 0.00665 -0.00481 0.00016 0.22970 D21 -2.41222 -0.00022 0.00188 -0.00080 0.00150 -2.41072 D22 -0.93432 0.00060 0.00946 0.00139 0.01020 -0.92411 D23 -3.00552 -0.00008 0.00899 0.00463 0.01217 -2.99335 D24 1.20247 0.00005 0.00489 0.00699 0.01166 1.21412 D25 0.20337 0.00056 0.00867 0.00053 0.00977 0.21314 D26 -1.86783 -0.00012 0.00820 0.00377 0.01173 -1.85610 D27 2.34015 0.00001 0.00409 0.00613 0.01123 2.35138 D28 2.68980 0.00075 0.00674 0.00179 0.00922 2.69902 D29 0.61860 0.00007 0.00627 0.00503 0.01118 0.62978 D30 -1.45660 0.00020 0.00217 0.00739 0.01068 -1.44593 D31 -0.28654 -0.00061 -0.00181 -0.00251 -0.00493 -0.29147 D32 1.78522 -0.00021 -0.00684 0.00176 -0.00497 1.78025 D33 -2.43050 -0.00022 -0.00296 -0.00085 -0.00477 -2.43527 D34 0.84824 -0.00030 -0.00306 -0.00223 -0.00534 0.84291 D35 2.92000 0.00010 -0.00810 0.00205 -0.00537 2.91463 D36 -1.29571 0.00009 -0.00422 -0.00056 -0.00517 -1.30089 D37 -2.86349 -0.00026 -0.00117 -0.00633 -0.00765 -2.87114 D38 -0.79173 0.00014 -0.00620 -0.00206 -0.00769 -0.79942 D39 1.27574 0.00013 -0.00233 -0.00467 -0.00749 1.26825 D40 0.85420 -0.00049 -0.01209 -0.00016 -0.01174 0.84247 D41 2.94727 0.00031 -0.01478 0.00089 -0.01320 2.93407 D42 -1.26819 0.00006 -0.00812 -0.00575 -0.01407 -1.28227 D43 -0.27807 -0.00073 -0.01019 -0.00005 -0.01065 -0.28872 D44 1.81499 0.00007 -0.01287 0.00099 -0.01211 1.80289 D45 -2.40047 -0.00017 -0.00621 -0.00565 -0.01298 -2.41345 D46 -2.90811 -0.00050 -0.01275 0.00364 -0.00893 -2.91704 D47 -0.81504 0.00029 -0.01543 0.00469 -0.01039 -0.82543 D48 1.25268 0.00005 -0.00877 -0.00195 -0.01127 1.24142 D49 0.41067 0.00095 0.00265 0.00523 0.00831 0.41898 D50 -1.67049 0.00048 0.00776 0.00058 0.00827 -1.66222 D51 2.54680 0.00062 0.00676 0.00089 0.00844 2.55524 D52 -1.64145 0.00050 0.00543 0.00364 0.00874 -1.63271 D53 2.56057 0.00003 0.01054 -0.00102 0.00871 2.56927 D54 0.49467 0.00018 0.00954 -0.00070 0.00887 0.50354 D55 2.55460 0.00053 0.00526 0.00233 0.00825 2.56285 D56 0.47344 0.00005 0.01037 -0.00232 0.00821 0.48165 D57 -1.59246 0.00020 0.00937 -0.00201 0.00838 -1.58408 D58 -0.37415 -0.00102 -0.01503 -0.00020 -0.01626 -0.39041 D59 1.70529 -0.00065 -0.01822 -0.00217 -0.02050 1.68479 D60 -2.48436 -0.00067 -0.01338 -0.00408 -0.01867 -2.50303 D61 1.68426 -0.00050 -0.01455 -0.00392 -0.01827 1.66598 D62 -2.51949 -0.00014 -0.01774 -0.00589 -0.02252 -2.54200 D63 -0.42595 -0.00015 -0.01290 -0.00780 -0.02068 -0.44664 D64 -2.51922 -0.00053 -0.01359 -0.00313 -0.01776 -2.53697 D65 -0.43977 -0.00017 -0.01678 -0.00510 -0.02200 -0.46177 D66 1.65376 -0.00018 -0.01194 -0.00701 -0.02017 1.63359 D67 0.40089 0.00104 0.01652 -0.00008 0.01663 0.41752 D68 -1.62586 0.00078 0.01698 0.00280 0.01958 -1.60627 D69 2.53322 0.00047 0.01392 0.00441 0.01904 2.55227 D70 -1.69367 0.00059 0.01926 0.00165 0.02054 -1.67313 D71 2.56277 0.00033 0.01971 0.00453 0.02349 2.58626 D72 0.43867 0.00002 0.01665 0.00614 0.02295 0.46161 D73 2.53987 0.00087 0.01681 0.00184 0.01916 2.55903 D74 0.51313 0.00062 0.01726 0.00473 0.02211 0.53524 D75 -1.61098 0.00030 0.01420 0.00633 0.02157 -1.58941 D76 -0.38355 -0.00099 -0.00196 -0.00666 -0.00885 -0.39240 D77 -2.53562 -0.00047 -0.00448 -0.00333 -0.00842 -2.54404 D78 1.67149 -0.00047 -0.00450 -0.00464 -0.00867 1.66282 D79 1.69499 -0.00053 -0.00864 -0.00075 -0.00913 1.68586 D80 -0.45708 -0.00002 -0.01116 0.00258 -0.00870 -0.46578 D81 -2.53316 -0.00001 -0.01118 0.00128 -0.00895 -2.54210 D82 -2.52248 -0.00066 -0.00565 -0.00276 -0.00905 -2.53153 D83 1.60864 -0.00015 -0.00817 0.00057 -0.00862 1.60002 D84 -0.46744 -0.00014 -0.00819 -0.00073 -0.00886 -0.47631 D85 2.71293 0.00018 -0.00055 0.01978 0.01636 2.72930 D86 -1.55941 0.00000 -0.00897 0.01986 0.01371 -1.54571 D87 0.59764 0.00036 -0.00688 0.02237 0.01555 0.61318 D88 1.37240 0.00032 -0.00386 0.00490 0.00104 1.37343 D89 -0.70623 0.00011 -0.00232 0.00263 0.00031 -0.70592 D90 -2.78835 0.00020 -0.00232 0.00255 0.00023 -2.78813 D91 1.22170 -0.00009 -0.00097 -0.00464 -0.00561 1.21609 D92 -2.92662 0.00001 -0.00247 -0.00234 -0.00481 -2.93143 D93 -0.85330 -0.00007 -0.00215 -0.00266 -0.00481 -0.85811 D94 1.02338 0.00006 -0.00079 0.00412 0.00333 1.02671 D95 3.09793 0.00005 -0.00072 0.00401 0.00329 3.10122 D96 -1.09651 0.00004 -0.00109 0.00429 0.00320 -1.09330 Item Value Threshold Converged? Maximum Force 0.001295 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.082047 0.001800 NO RMS Displacement 0.017697 0.001200 NO Predicted change in Energy=-2.659054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235062 -0.998568 1.605647 2 6 0 1.732717 -0.353609 0.338339 3 6 0 0.287673 -0.822806 0.426443 4 6 0 -0.122318 -2.192254 -0.087388 5 6 0 1.725136 1.172346 0.298587 6 6 0 0.284832 1.598977 0.678684 7 6 0 0.910913 -3.178661 0.511067 8 6 0 1.474167 -2.495726 1.784805 9 6 0 -0.625578 0.385040 0.373839 10 8 0 -1.179512 0.430195 -0.955332 11 6 0 -2.395700 1.113979 -1.088364 12 8 0 -2.283205 2.516337 -1.122318 13 6 0 -1.676949 3.002907 -2.311207 14 1 0 1.148876 -0.389320 2.503057 15 1 0 2.464408 -0.877740 -0.272514 16 1 0 -1.132693 -2.421774 0.276465 17 1 0 -0.158273 -2.235826 -1.180447 18 1 0 1.962420 1.505485 -0.718096 19 1 0 2.472004 1.615030 0.968222 20 1 0 0.220232 1.844901 1.744003 21 1 0 -0.057018 2.475266 0.126658 22 1 0 1.715960 -3.359297 -0.208999 23 1 0 0.467420 -4.153560 0.734521 24 1 0 2.531234 -2.737533 1.946348 25 1 0 0.928616 -2.837678 2.673140 26 1 0 -1.459439 0.313924 1.089789 27 1 0 -3.063735 0.899154 -0.243082 28 1 0 -2.837806 0.743787 -2.025118 29 1 0 -2.245167 2.695332 -3.202215 30 1 0 -1.679573 4.093359 -2.247947 31 1 0 -0.644606 2.648032 -2.416787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506553 0.000000 3 C 1.522813 1.521861 0.000000 4 C 2.476638 2.646321 1.519047 0.000000 5 C 2.580977 1.526491 2.462372 3.857797 0.000000 6 C 2.917095 2.454547 2.434885 3.889226 1.549504 7 C 2.460890 2.947222 2.438369 1.548778 4.431632 8 C 1.526680 2.597648 2.459995 2.479106 3.965675 9 C 2.625587 2.471522 1.515152 2.666167 2.480196 10 O 3.798703 3.281617 2.373172 2.957740 3.249628 11 C 4.990289 4.607942 3.639543 4.135384 4.348371 12 O 5.672263 5.147596 4.489761 5.283119 4.460055 13 C 6.311367 5.469197 5.098092 5.861053 4.662206 14 H 1.088098 2.242354 2.289521 3.402486 2.762347 15 H 2.247973 1.087762 2.286861 2.907469 2.252894 16 H 3.065698 3.534361 2.143975 1.098146 4.591881 17 H 3.351792 3.070064 2.185770 1.094518 4.165382 18 H 3.492722 2.150592 3.087990 4.291526 1.095869 19 H 2.960951 2.195186 3.317811 4.726546 1.096445 20 H 3.022307 3.016115 2.976100 4.446342 2.192326 21 H 3.990539 3.354175 3.329558 4.672882 2.214324 22 H 3.016164 3.055163 2.979526 2.180835 4.559990 23 H 3.361861 4.024619 3.349798 2.206818 5.489732 24 H 2.195481 2.984362 3.318111 3.387440 4.318803 25 H 2.148436 3.502638 3.085152 3.023499 4.727921 26 H 3.041230 3.346660 2.187369 3.074828 3.391814 27 H 5.049634 4.991334 3.826924 4.270009 4.827145 28 H 5.727697 5.261168 4.270010 4.443986 5.138454 29 H 6.990882 6.136377 5.653294 6.172288 5.508032 30 H 7.019473 6.173178 5.932208 6.826565 5.158410 31 H 5.745505 4.717228 4.582556 5.396968 3.894430 6 7 8 9 10 6 C 0.000000 7 C 4.821400 0.000000 8 C 4.405067 1.551149 0.000000 9 C 1.547715 3.883246 3.833871 0.000000 10 O 2.486034 4.420864 4.807429 1.440686 0.000000 11 C 3.246989 5.649658 6.021706 2.408884 1.401561 12 O 3.268023 6.730776 6.905794 3.086850 2.366012 13 C 3.841751 7.271453 7.545979 3.894622 2.950370 14 H 2.833414 3.435851 2.249144 2.877827 4.248935 15 H 3.433578 2.884716 2.798396 3.400059 3.931296 16 H 4.282242 2.191857 3.012685 2.853918 3.106967 17 H 4.284673 2.212085 3.394868 3.082713 2.863786 18 H 2.184956 4.955575 4.744743 3.024145 3.329304 19 H 2.206312 5.062161 4.308225 3.385437 4.293887 20 H 1.095243 5.218558 4.518303 2.173462 3.353667 21 H 1.090631 5.749047 5.459371 2.180230 2.571577 22 H 5.236467 1.095091 2.186200 4.454499 4.827113 23 H 5.755705 1.094096 2.205686 4.682267 5.155463 24 H 5.045653 2.209088 1.096339 4.710489 5.676608 25 H 4.906753 2.188867 1.097131 4.253024 5.318741 26 H 2.205188 4.260473 4.121070 1.101347 2.067462 27 H 3.542924 5.744140 6.019144 2.567005 2.068216 28 H 4.218147 5.989217 6.603262 3.282933 1.998180 29 H 4.760700 7.632372 8.102524 4.555072 3.363770 30 H 4.318101 8.197868 8.344171 4.662220 3.916591 31 H 3.397986 6.703904 6.971429 3.592923 2.709387 11 12 13 14 15 11 C 0.000000 12 O 1.407272 0.000000 13 C 2.362201 1.420476 0.000000 14 H 5.265191 5.776277 6.532199 0.000000 15 H 5.315375 5.897606 6.030466 3.110141 0.000000 16 H 3.994934 5.259773 6.034850 3.780759 3.952791 17 H 4.029362 5.205936 5.570396 4.322780 3.089854 18 H 4.391308 4.382984 4.245619 3.824652 2.475943 19 H 5.308027 5.272071 5.467602 2.850229 2.784490 20 H 3.924239 3.864431 4.624392 2.535801 4.063919 21 H 2.966279 2.552947 2.974183 3.912455 4.214211 22 H 6.139156 7.165930 7.510575 4.061723 2.592747 23 H 6.266366 7.449921 8.067824 4.214452 3.966494 24 H 6.951137 7.758782 8.293867 2.781177 2.895970 25 H 6.388707 7.306625 8.108336 2.464123 3.857057 26 H 2.502204 3.228411 4.341050 3.048800 4.321170 27 H 1.098599 1.999391 3.259768 5.191102 5.806771 28 H 1.100004 2.065082 2.555985 6.138561 5.815019 29 H 2.644183 2.087931 1.100622 7.320159 6.597734 30 H 3.276305 2.029386 1.092289 7.118045 6.766590 31 H 2.680366 2.092368 1.096729 6.053673 5.166715 16 17 18 19 20 16 H 0.000000 17 H 1.762573 0.000000 18 H 5.098258 4.325333 0.000000 19 H 5.456020 5.134611 1.765034 0.000000 20 H 4.710476 5.034680 3.035186 2.392730 0.000000 21 H 5.016025 4.890108 2.394204 2.800748 1.757849 22 H 3.038000 2.391369 4.897553 5.167338 5.756309 23 H 2.401928 2.781420 6.030746 6.111432 6.087831 24 H 4.038883 4.154758 5.042421 4.461507 5.136183 25 H 3.188419 4.048912 5.606451 5.011527 4.826142 26 H 2.872681 3.653523 4.049368 4.142934 2.364991 27 H 3.876521 4.375896 5.084831 5.711755 3.953149 28 H 4.269130 4.095297 5.032957 6.157373 4.976980 29 H 6.286778 5.723547 5.028953 6.388373 5.591645 30 H 7.008472 6.596399 4.722462 5.807017 4.959887 31 H 5.761490 5.061336 3.314747 4.715786 4.324944 21 22 23 24 25 21 H 0.000000 22 H 6.107228 0.000000 23 H 6.677264 1.754974 0.000000 24 H 6.097835 2.386794 2.780825 0.000000 25 H 5.973559 3.032939 2.387989 1.762567 0.000000 26 H 2.750601 5.026187 4.878259 5.096131 4.259389 27 H 3.414847 6.401644 6.241369 7.023018 6.197349 28 H 3.919304 6.392994 6.521053 7.531184 7.006172 29 H 3.989714 7.829968 8.352445 8.879061 8.672190 30 H 3.299948 8.439729 9.028641 9.054506 8.891513 31 H 2.616146 6.821628 7.578192 7.624121 7.646921 26 27 28 29 30 26 H 0.000000 27 H 2.166289 0.000000 28 H 3.433268 1.803007 0.000000 29 H 4.970892 3.557074 2.354847 0.000000 30 H 5.047085 4.017254 3.551167 1.784658 0.000000 31 H 4.290466 3.692662 2.930817 1.783517 1.785675 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.169197 0.738933 -0.556552 2 6 0 -1.405920 1.101709 0.690646 3 6 0 -1.053039 -0.172159 -0.063539 4 6 0 -1.648327 -1.510092 0.340285 5 6 0 -0.245307 2.078904 0.522598 6 6 0 0.650707 1.484745 -0.593241 7 6 0 -3.168156 -1.252044 0.489427 8 6 0 -3.485994 -0.015863 -0.391992 9 6 0 0.339600 -0.030551 -0.643358 10 8 0 1.220018 -0.803090 0.195466 11 6 0 2.410507 -1.237378 -0.403284 12 8 0 3.414792 -0.256195 -0.498713 13 6 0 3.970883 0.102936 0.758084 14 1 0 -2.049866 1.360545 -1.441604 15 1 0 -1.913857 1.071023 1.652044 16 1 0 -1.455951 -2.240959 -0.456427 17 1 0 -1.199653 -1.908887 1.255503 18 1 0 0.312383 2.138180 1.464086 19 1 0 -0.580954 3.093953 0.279269 20 1 0 0.416477 1.937419 -1.562664 21 1 0 1.714242 1.646010 -0.413352 22 1 0 -3.410860 -1.042737 1.536571 23 1 0 -3.763702 -2.122681 0.198978 24 1 0 -4.276835 0.605977 0.043718 25 1 0 -3.837919 -0.333896 -1.381284 26 1 0 0.410754 -0.425168 -1.669116 27 1 0 2.234555 -1.570536 -1.435257 28 1 0 2.757192 -2.079605 0.213540 29 1 0 4.409617 -0.770901 1.263347 30 1 0 4.760019 0.832152 0.561604 31 1 0 3.221351 0.549554 1.422576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7471231 0.4700289 0.4101868 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 285 basis functions, 490 primitive gaussians, 285 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 865.2548152176 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 285 RedAO= T NBF= 285 NBsUse= 285 1.00D-06 NBFU= 285 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) = -580.435393178 A.U. after 9 cycles Convg = 0.8186D-08 -V/T = 2.0095 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 -0.000597277 -0.000359188 -0.001023926 2 6 -0.001015498 0.000489874 0.000393541 3 6 0.001279816 0.000297815 0.000394712 4 6 -0.001256632 0.000433209 0.001236598 5 6 0.000498056 -0.000881043 -0.002073324 6 6 0.000242081 -0.000847453 0.002174443 7 6 0.001498151 0.001460515 -0.001382597 8 6 -0.001298615 0.000424026 0.001799528 9 6 0.000765960 -0.000165498 -0.001684446 10 8 -0.000467691 -0.000534158 -0.000590504 11 6 0.000278585 -0.000240384 -0.000135702 12 8 -0.000292063 0.000371893 -0.000090768 13 6 0.000115313 0.000117526 -0.000186490 14 1 -0.000073845 0.000379714 0.000195114 15 1 0.000073903 -0.000579047 -0.000096207 16 1 -0.000097997 0.000093089 -0.000087527 17 1 -0.000444763 -0.000292982 0.000169706 18 1 0.000394789 -0.000151124 -0.000080976 19 1 0.000063254 0.000404146 -0.000446175 20 1 0.000060630 -0.000473321 0.000494320 21 1 -0.000322401 0.000130887 0.001256384 22 1 0.000183044 0.000451354 -0.000053902 23 1 0.000453119 -0.000250192 -0.000442488 24 1 -0.000069627 -0.000386119 0.000310381 25 1 0.000230954 0.000185425 0.000029377 26 1 -0.000210842 0.000040944 -0.000166534 27 1 0.000122338 0.000010276 -0.000035748 28 1 -0.000079759 0.000012842 0.000094023 29 1 0.000017959 0.000027417 0.000021552 30 1 0.000002688 -0.000135723 -0.000010986 31 1 -0.000053628 -0.000034722 0.000018619 ------------------------------------------------------------------- Cartesian Forces: Max 0.002174443 RMS 0.000654876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001373821 RMS 0.000422204 Search for a local minimum. Step number 15 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 13 14 15 DE= -2.69D-04 DEPred=-2.66D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 2.2314D+00 3.3554D-01 Trust test= 1.01D+00 RLast= 1.12D-01 DXMaxT set to 1.33D+00 Eigenvalues --- 0.00137 0.00399 0.01091 0.01137 0.01215 Eigenvalues --- 0.01446 0.01648 0.01915 0.01997 0.02047 Eigenvalues --- 0.02422 0.02893 0.03247 0.03329 0.03951 Eigenvalues --- 0.04489 0.04878 0.04987 0.05221 0.05474 Eigenvalues --- 0.05616 0.05729 0.06105 0.06527 0.06592 Eigenvalues --- 0.06894 0.07370 0.07380 0.07389 0.07530 Eigenvalues --- 0.07655 0.07918 0.08074 0.08929 0.09641 Eigenvalues --- 0.09808 0.10117 0.10318 0.10566 0.11032 Eigenvalues --- 0.11574 0.12681 0.14020 0.14534 0.14756 Eigenvalues --- 0.14929 0.15999 0.16062 0.16446 0.19159 Eigenvalues --- 0.19924 0.22581 0.23077 0.25007 0.25501 Eigenvalues --- 0.26270 0.28208 0.28616 0.28816 0.29809 Eigenvalues --- 0.30293 0.31135 0.31293 0.31737 0.31936 Eigenvalues --- 0.31983 0.32267 0.32331 0.32354 0.32363 Eigenvalues --- 0.32384 0.32396 0.32427 0.32435 0.32440 Eigenvalues --- 0.32455 0.32539 0.32557 0.33235 0.33804 Eigenvalues --- 0.34261 0.34350 0.40160 0.41322 0.44800 Eigenvalues --- 0.45351 0.486501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.32771220D-04. DIIS coeffs: 5.64312 -3.78131 -1.17303 0.35602 -0.04481 EnCoef did 100 forward-backward iterations Matrix for removal 1 Erem= -580.434524858778 Crem= 0.000D+00 En-DIIS coeffs: 0.02550 0.00000 0.34664 0.62786 0.00000 Point # 5 is marked for removal Iteration 1 RMS(Cart)= 0.11165456 RMS(Int)= 0.00497600 Iteration 2 RMS(Cart)= 0.00691744 RMS(Int)= 0.00035003 Iteration 3 RMS(Cart)= 0.00001906 RMS(Int)= 0.00034961 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034961 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84697 -0.00034 0.00493 -0.00444 0.00051 2.84748 R2 2.87770 -0.00040 -0.00064 0.00240 0.00198 2.87968 R3 2.88501 -0.00087 -0.00120 0.00073 -0.00053 2.88448 R4 2.05621 0.00038 -0.00144 0.00063 -0.00081 2.05540 R5 2.87590 -0.00053 -0.00354 0.00650 0.00281 2.87871 R6 2.88465 -0.00099 -0.00079 0.00095 0.00039 2.88504 R7 2.05557 0.00039 -0.00154 0.00122 -0.00032 2.05525 R8 2.87058 -0.00108 -0.00064 -0.00102 -0.00171 2.86888 R9 2.86322 -0.00137 -0.01012 0.00564 -0.00455 2.85867 R10 2.92677 -0.00009 -0.00385 -0.00172 -0.00540 2.92136 R11 2.07520 0.00004 0.00043 0.00127 0.00170 2.07689 R12 2.06834 -0.00014 0.00011 -0.00019 -0.00007 2.06827 R13 2.92814 0.00078 0.00170 -0.00955 -0.00792 2.92022 R14 2.07089 0.00012 0.00011 0.00109 0.00120 2.07209 R15 2.07198 -0.00007 -0.00078 0.00081 0.00003 2.07201 R16 2.92476 -0.00006 -0.00463 -0.00355 -0.00851 2.91625 R17 2.06971 0.00037 -0.00198 0.00392 0.00194 2.07165 R18 2.06099 -0.00043 0.00337 -0.00365 -0.00028 2.06071 R19 2.93125 0.00036 -0.00346 -0.00259 -0.00595 2.92529 R20 2.06942 0.00010 -0.00120 0.00183 0.00063 2.07005 R21 2.06754 -0.00005 0.00100 -0.00068 0.00032 2.06786 R22 2.07178 0.00007 -0.00007 0.00052 0.00045 2.07223 R23 2.07328 -0.00015 -0.00012 0.00107 0.00095 2.07423 R24 2.72250 0.00093 -0.00082 0.00484 0.00402 2.72652 R25 2.08124 0.00005 -0.00179 0.00227 0.00049 2.08173 R26 2.64857 0.00002 -0.00117 0.00076 -0.00041 2.64815 R27 2.65936 0.00034 0.00051 0.00106 0.00157 2.66093 R28 2.07605 -0.00010 0.00043 -0.00020 0.00023 2.07629 R29 2.07871 -0.00006 0.00000 0.00060 0.00060 2.07930 R30 2.68431 0.00014 -0.00102 0.00111 0.00009 2.68440 R31 2.07987 -0.00004 0.00016 0.00009 0.00025 2.08013 R32 2.06413 -0.00013 0.00098 -0.00069 0.00029 2.06442 R33 2.07252 -0.00004 -0.00022 0.00013 -0.00008 2.07243 A1 2.05647 -0.00070 0.00029 -0.00060 0.00025 2.05672 A2 2.07172 0.00059 -0.00486 0.01029 0.00517 2.07689 A3 1.87706 0.00014 -0.00310 -0.00510 -0.00748 1.86958 A4 2.12322 0.00006 -0.00143 0.00607 0.00429 2.12751 A5 2.05411 -0.00004 0.00636 -0.00851 -0.00252 2.05159 A6 2.03557 -0.00080 -0.00170 0.00545 0.00325 2.03881 A7 2.08095 0.00051 -0.00043 0.00354 0.00341 2.08435 A8 1.88072 0.00013 -0.00196 -0.00723 -0.00968 1.87104 A9 2.12077 -0.00010 0.00032 0.00290 0.00350 2.12426 A10 2.06053 0.00015 0.00245 -0.00414 -0.00155 2.05898 A11 1.90265 0.00058 -0.00721 0.00158 -0.00501 1.89764 A12 2.08734 -0.00051 -0.00498 0.01015 0.00472 2.09207 A13 2.11138 -0.00045 -0.00211 0.00190 0.00037 2.11175 A14 1.90132 0.00058 -0.00241 -0.00924 -0.01201 1.88931 A15 2.14629 -0.00020 0.00891 -0.00056 0.00807 2.15436 A16 1.83735 -0.00084 -0.01548 -0.00018 -0.01393 1.82342 A17 1.90146 0.00058 0.00408 -0.00480 -0.00111 1.90036 A18 1.96336 0.00006 0.00823 0.00050 0.00821 1.97158 A19 1.93121 0.00042 -0.00169 -0.00048 -0.00252 1.92869 A20 1.96324 0.00014 0.00148 0.00485 0.00561 1.96885 A21 1.86748 -0.00032 0.00317 -0.00020 0.00332 1.87080 A22 1.84779 -0.00067 -0.01347 -0.00279 -0.01710 1.83069 A23 1.90389 0.00045 0.00520 -0.01011 -0.00479 1.89911 A24 1.96526 0.00001 0.00639 0.00575 0.01258 1.97784 A25 1.92319 0.00069 0.00453 -0.00525 -0.00055 1.92264 A26 1.95216 -0.00010 -0.00312 0.00963 0.00669 1.95886 A27 1.87169 -0.00033 0.00072 0.00200 0.00264 1.87433 A28 1.85720 0.00004 -0.00947 -0.01445 -0.02512 1.83208 A29 1.93398 0.00031 -0.00476 -0.00246 -0.00714 1.92683 A30 1.96971 -0.00002 0.01010 0.00916 0.01978 1.98948 A31 1.91028 0.00015 -0.00630 -0.00609 -0.01217 1.89811 A32 1.92423 -0.00030 0.01144 0.00791 0.01986 1.94409 A33 1.86861 -0.00017 -0.00168 0.00558 0.00368 1.87229 A34 1.85369 0.00042 -0.01331 -0.00229 -0.01355 1.84014 A35 1.91921 0.00010 -0.00820 0.00310 -0.00536 1.91386 A36 1.95628 -0.00031 0.01219 -0.00010 0.01134 1.96762 A37 1.92370 0.00009 -0.00693 0.00295 -0.00428 1.91942 A38 1.95174 -0.00031 0.01179 -0.00118 0.00993 1.96167 A39 1.86012 0.00002 0.00350 -0.00222 0.00153 1.86164 A40 1.85306 -0.00074 -0.01636 0.00330 -0.01142 1.84164 A41 1.96556 0.00007 0.01077 -0.00071 0.00950 1.97506 A42 1.89947 0.00049 0.00332 -0.00628 -0.00321 1.89627 A43 1.95412 -0.00007 0.00232 0.00446 0.00611 1.96023 A44 1.92527 0.00060 -0.00301 0.00075 -0.00263 1.92263 A45 1.86648 -0.00029 0.00272 -0.00180 0.00126 1.86774 A46 1.83783 -0.00062 -0.00851 -0.00719 -0.01663 1.82120 A47 1.86374 0.00014 0.00789 -0.01488 -0.00671 1.85703 A48 1.96309 -0.00012 0.00319 0.00907 0.01275 1.97585 A49 1.96417 0.00093 -0.00398 0.00667 0.00274 1.96691 A50 1.94762 -0.00011 -0.00381 0.00982 0.00634 1.95396 A51 1.88669 -0.00019 0.00525 -0.00417 0.00096 1.88765 A52 2.02250 0.00074 -0.00164 0.00538 0.00375 2.02625 A53 2.00324 0.00039 -0.00216 0.00284 0.00068 2.00393 A54 1.93823 -0.00017 0.00167 -0.00063 0.00104 1.93927 A55 1.83941 -0.00002 0.00243 -0.00219 0.00024 1.83965 A56 1.83593 0.00005 -0.00106 0.00172 0.00066 1.83658 A57 1.92511 -0.00025 -0.00018 -0.00237 -0.00256 1.92255 A58 1.92306 -0.00002 -0.00073 0.00057 -0.00015 1.92291 A59 1.97758 -0.00023 0.00024 -0.00149 -0.00126 1.97632 A60 1.94067 0.00002 -0.00101 0.00058 -0.00043 1.94024 A61 1.86760 0.00001 0.00077 -0.00108 -0.00031 1.86729 A62 1.95140 -0.00006 -0.00219 0.00109 -0.00110 1.95029 A63 1.90142 -0.00001 0.00020 0.00039 0.00059 1.90201 A64 1.89400 0.00001 0.00139 -0.00113 0.00026 1.89425 A65 1.90802 0.00003 0.00089 0.00017 0.00106 1.90908 D1 -2.94241 0.00108 -0.00689 -0.01610 -0.02275 -2.96517 D2 -0.28823 0.00082 -0.00549 -0.00693 -0.01212 -0.30035 D3 -0.27846 0.00076 -0.00116 -0.01586 -0.01698 -0.29544 D4 2.37572 0.00049 0.00024 -0.00669 -0.00635 2.36937 D5 0.04945 0.00008 -0.00027 -0.00102 -0.00115 0.04830 D6 2.65113 -0.00016 -0.00268 0.01694 0.01427 2.66540 D7 -2.39625 -0.00012 -0.00517 0.01282 0.00784 -2.38841 D8 0.20543 -0.00036 -0.00758 0.03079 0.02326 0.22869 D9 -0.92328 0.00053 0.05682 0.00337 0.06014 -0.86314 D10 1.22115 -0.00002 0.05494 0.01074 0.06572 1.28687 D11 -2.99558 -0.00002 0.06740 0.00393 0.07101 -2.92457 D12 0.21354 0.00045 0.05290 0.00451 0.05761 0.27115 D13 2.35797 -0.00010 0.05102 0.01189 0.06319 2.42115 D14 -1.85876 -0.00010 0.06348 0.00507 0.06848 -1.79028 D15 2.69109 0.00068 0.05418 -0.00203 0.05235 2.74343 D16 -1.44767 0.00013 0.05231 0.00534 0.05793 -1.38974 D17 0.61879 0.00013 0.06477 -0.00148 0.06322 0.68201 D18 2.68830 -0.00003 0.00765 -0.00893 -0.00142 2.68688 D19 0.04788 0.00011 -0.00323 0.00617 0.00295 0.05083 D20 0.22970 -0.00034 0.00568 0.00441 0.00995 0.23966 D21 -2.41072 -0.00020 -0.00520 0.01952 0.01433 -2.39639 D22 -0.92411 0.00057 0.03743 0.04775 0.08539 -0.83872 D23 -2.99335 -0.00011 0.03682 0.06063 0.09759 -2.89576 D24 1.21412 0.00000 0.02825 0.06127 0.08960 1.30372 D25 0.21314 0.00054 0.03585 0.04607 0.08193 0.29507 D26 -1.85610 -0.00014 0.03523 0.05895 0.09413 -1.76197 D27 2.35138 -0.00003 0.02666 0.05959 0.08614 2.43751 D28 2.69902 0.00073 0.03687 0.03651 0.07351 2.77253 D29 0.62978 0.00005 0.03625 0.04939 0.08572 0.71550 D30 -1.44593 0.00016 0.02768 0.05004 0.07772 -1.36821 D31 -0.29147 -0.00056 -0.05247 -0.00269 -0.05549 -0.34697 D32 1.78025 -0.00023 -0.06064 -0.00575 -0.06639 1.71386 D33 -2.43527 -0.00020 -0.04868 -0.00884 -0.05789 -2.49315 D34 0.84291 -0.00025 -0.05303 -0.00584 -0.05885 0.78406 D35 2.91463 0.00008 -0.06120 -0.00890 -0.06975 2.84489 D36 -1.30089 0.00010 -0.04923 -0.01200 -0.06124 -1.36213 D37 -2.87114 -0.00021 -0.04441 -0.02542 -0.07011 -2.94125 D38 -0.79942 0.00012 -0.05258 -0.02848 -0.08101 -0.88043 D39 1.26825 0.00015 -0.04061 -0.03157 -0.07251 1.19574 D40 0.84247 -0.00047 -0.03020 -0.06264 -0.09303 0.74944 D41 2.93407 0.00036 -0.03523 -0.06584 -0.10126 2.83281 D42 -1.28227 0.00014 -0.02175 -0.07521 -0.09713 -1.37940 D43 -0.28872 -0.00074 -0.03175 -0.05538 -0.08697 -0.37569 D44 1.80289 0.00009 -0.03677 -0.05858 -0.09521 1.70768 D45 -2.41345 -0.00013 -0.02330 -0.06796 -0.09108 -2.50453 D46 -2.91704 -0.00052 -0.03903 -0.04069 -0.07958 -2.99661 D47 -0.82543 0.00031 -0.04406 -0.04389 -0.08781 -0.91324 D48 1.24142 0.00009 -0.03059 -0.05327 -0.08369 1.15773 D49 0.41898 0.00089 0.08606 0.00476 0.09089 0.50987 D50 -1.66222 0.00048 0.10558 0.00091 0.10644 -1.55578 D51 2.55524 0.00060 0.09897 0.00172 0.10090 2.65613 D52 -1.63271 0.00046 0.09060 0.01078 0.10123 -1.53149 D53 2.56927 0.00006 0.11012 0.00693 0.11677 2.68604 D54 0.50354 0.00017 0.10351 0.00774 0.11123 0.61477 D55 2.56285 0.00048 0.08674 0.00813 0.09498 2.65783 D56 0.48165 0.00008 0.10625 0.00428 0.11052 0.59217 D57 -1.58408 0.00019 0.09964 0.00508 0.10498 -1.47910 D58 -0.39041 -0.00101 -0.05505 -0.08020 -0.13520 -0.52561 D59 1.68479 -0.00064 -0.07018 -0.09748 -0.16779 1.51700 D60 -2.50303 -0.00065 -0.06884 -0.08581 -0.15455 -2.65758 D61 1.66598 -0.00050 -0.05418 -0.09646 -0.15062 1.51536 D62 -2.54200 -0.00013 -0.06930 -0.11374 -0.18321 -2.72521 D63 -0.44664 -0.00014 -0.06797 -0.10206 -0.16997 -0.61661 D64 -2.53697 -0.00051 -0.05227 -0.09122 -0.14331 -2.68029 D65 -0.46177 -0.00015 -0.06740 -0.10850 -0.17590 -0.63767 D66 1.63359 -0.00016 -0.06606 -0.09682 -0.16266 1.47093 D67 0.41752 0.00104 0.05443 0.08323 0.13743 0.55495 D68 -1.60627 0.00077 0.05194 0.10191 0.15384 -1.45244 D69 2.55227 0.00043 0.05076 0.09532 0.14588 2.69815 D70 -1.67313 0.00057 0.06819 0.09778 0.16592 -1.50720 D71 2.58626 0.00030 0.06570 0.11646 0.18233 2.76859 D72 0.46161 -0.00004 0.06452 0.10987 0.17437 0.63599 D73 2.55903 0.00086 0.06739 0.08996 0.15713 2.71616 D74 0.53524 0.00059 0.06490 0.10864 0.17353 0.70877 D75 -1.58941 0.00025 0.06372 0.10205 0.16557 -1.42383 D76 -0.39240 -0.00091 -0.08633 -0.00624 -0.09274 -0.48515 D77 -2.54404 -0.00045 -0.09005 -0.01030 -0.10053 -2.64456 D78 1.66282 -0.00044 -0.09295 -0.01142 -0.10431 1.55852 D79 1.68586 -0.00050 -0.10680 -0.00229 -0.10908 1.57678 D80 -0.46578 -0.00004 -0.11052 -0.00636 -0.11686 -0.58264 D81 -2.54210 -0.00003 -0.11342 -0.00747 -0.12064 -2.66274 D82 -2.53153 -0.00061 -0.09951 -0.00389 -0.10367 -2.63520 D83 1.60002 -0.00016 -0.10323 -0.00796 -0.11145 1.48857 D84 -0.47631 -0.00014 -0.10613 -0.00907 -0.11523 -0.59154 D85 2.72930 0.00015 -0.05140 0.12268 0.07170 2.80100 D86 -1.54571 -0.00002 -0.05901 0.10862 0.04918 -1.49652 D87 0.61318 0.00032 -0.06278 0.12261 0.05983 0.67301 D88 1.37343 0.00038 0.02141 0.00514 0.02655 1.39998 D89 -0.70592 0.00017 0.02306 0.00138 0.02444 -0.68148 D90 -2.78813 0.00030 0.02159 0.00233 0.02392 -2.76420 D91 1.21609 -0.00001 0.02306 -0.04048 -0.01742 1.19868 D92 -2.93143 0.00006 0.02308 -0.03829 -0.01521 -2.94664 D93 -0.85811 -0.00007 0.02152 -0.03784 -0.01632 -0.87444 D94 1.02671 0.00003 -0.04863 0.03994 -0.00869 1.01803 D95 3.10122 0.00003 -0.04848 0.04008 -0.00840 3.09282 D96 -1.09330 0.00005 -0.04817 0.04023 -0.00794 -1.10124 Item Value Threshold Converged? Maximum Force 0.001374 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.529746 0.001800 NO RMS Displacement 0.112701 0.001200 NO Predicted change in Energy=-1.633543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246043 -0.979869 1.588414 2 6 0 1.663617 -0.339747 0.289801 3 6 0 0.235176 -0.842114 0.456460 4 6 0 -0.165043 -2.229884 -0.011178 5 6 0 1.601265 1.184159 0.221781 6 6 0 0.207349 1.549870 0.779670 7 6 0 0.973184 -3.149095 0.488179 8 6 0 1.518743 -2.470898 1.768301 9 6 0 -0.694144 0.350877 0.417419 10 8 0 -1.204903 0.425457 -0.929902 11 6 0 -2.381287 1.167024 -1.102989 12 8 0 -2.197034 2.561636 -1.165094 13 6 0 -1.523424 2.986069 -2.341527 14 1 0 1.191908 -0.366631 2.485093 15 1 0 2.377916 -0.850216 -0.352114 16 1 0 -1.117647 -2.504172 0.463387 17 1 0 -0.314155 -2.289169 -1.093829 18 1 0 1.682090 1.494875 -0.826667 19 1 0 2.411061 1.676774 0.772952 20 1 0 0.245532 1.645035 1.871133 21 1 0 -0.196240 2.483771 0.387126 22 1 0 1.761310 -3.205053 -0.270558 23 1 0 0.639195 -4.175166 0.669971 24 1 0 2.577589 -2.697993 1.940807 25 1 0 0.966794 -2.824950 2.648528 26 1 0 -1.550226 0.256935 1.104318 27 1 0 -3.077724 1.004791 -0.268812 28 1 0 -2.822207 0.800676 -2.042181 29 1 0 -2.069257 2.676205 -3.245802 30 1 0 -1.480657 4.077182 -2.308784 31 1 0 -0.504726 2.583320 -2.394103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506824 0.000000 3 C 1.523860 1.523349 0.000000 4 C 2.472325 2.647112 1.518145 0.000000 5 C 2.583967 1.526697 2.455006 3.850947 0.000000 6 C 2.851759 2.435435 2.413882 3.879517 1.545311 7 C 2.447552 2.899739 2.422359 1.545919 4.386632 8 C 1.526399 2.597836 2.453856 2.461659 3.969631 9 C 2.628011 2.460140 1.512742 2.669077 2.449803 10 O 3.784705 3.209614 2.366973 2.996030 3.126753 11 C 5.001032 4.535579 3.648890 4.200330 4.197146 12 O 5.654984 5.043746 4.486713 5.330964 4.271761 13 C 6.232419 5.304920 5.057310 5.872128 4.425055 14 H 1.087669 2.245560 2.292766 3.397704 2.774005 15 H 2.250243 1.087592 2.290238 2.913136 2.251937 16 H 3.029227 3.528498 2.143038 1.099045 4.588533 17 H 3.367924 3.102622 2.190691 1.094479 4.178956 18 H 3.485271 2.147716 3.033396 4.236833 1.096504 19 H 3.013303 2.204193 3.343567 4.744802 1.096462 20 H 2.823309 2.907050 2.861349 4.327431 2.184212 21 H 3.939553 3.382425 3.354466 4.730556 2.224266 22 H 2.944948 2.921219 2.905361 2.174642 4.419637 23 H 3.379604 3.988032 3.364231 2.212438 5.463406 24 H 2.202078 3.020346 3.336836 3.398735 4.356531 25 H 2.146193 3.496481 3.045006 2.951134 4.729123 26 H 3.095667 3.368717 2.194377 3.057341 3.401545 27 H 5.107164 4.959854 3.861655 4.360414 4.708056 28 H 5.736046 5.182792 4.276629 4.513290 4.983943 29 H 6.908526 5.960773 5.603188 6.177259 5.265270 30 H 6.942392 6.012352 5.898316 6.840242 4.926621 31 H 5.623340 4.522099 4.517384 5.381510 3.638090 6 7 8 9 10 6 C 0.000000 7 C 4.769878 0.000000 8 C 4.343238 1.547998 0.000000 9 C 1.543210 3.877473 3.831993 0.000000 10 O 2.486242 4.419552 4.804937 1.442813 0.000000 11 C 3.223665 5.693257 6.057146 2.413335 1.401342 12 O 3.253742 6.737659 6.909284 3.106522 2.367045 13 C 3.847091 7.202813 7.478232 3.904321 2.941237 14 H 2.747872 3.431853 2.246899 2.889167 4.246681 15 H 3.428222 2.822093 2.803738 3.387087 3.846787 16 H 4.276786 2.188176 2.941846 2.886654 3.245241 17 H 4.303509 2.213473 3.403576 3.065634 2.861730 18 H 2.181331 4.878302 4.742141 2.915986 3.080430 19 H 2.207373 5.043570 4.357767 3.395100 4.188162 20 H 1.096269 5.042393 4.309588 2.161278 3.381853 21 H 1.090480 5.753864 5.421952 2.190448 2.643600 22 H 5.111464 1.095425 2.180543 4.375752 4.734317 23 H 5.742347 1.094266 2.210081 4.725108 5.208265 24 H 5.001062 2.210823 1.096579 4.724465 5.683675 25 H 4.817513 2.184541 1.097634 4.221663 5.299676 26 H 2.205934 4.283488 4.159389 1.101604 2.070193 27 H 3.491150 5.851296 6.112099 2.565144 2.068846 28 H 4.207416 6.033938 6.638284 3.283383 1.998406 29 H 4.759831 7.558649 8.031665 4.551623 3.343107 30 H 4.333039 8.127941 8.276254 4.683603 3.913113 31 H 3.412903 6.584250 6.853113 3.595043 2.700094 11 12 13 14 15 11 C 0.000000 12 O 1.408101 0.000000 13 C 2.361955 1.420523 0.000000 14 H 5.290950 5.777849 6.473784 0.000000 15 H 5.223321 5.764706 5.821967 3.112911 0.000000 16 H 4.186645 5.429497 6.178587 3.740377 3.952160 17 H 4.027207 5.203905 5.554027 4.332789 3.141333 18 H 4.085937 4.037340 3.846269 3.830567 2.491751 19 H 5.171615 5.076765 5.185981 2.931428 2.766324 20 H 3.996758 4.003119 4.761731 2.306377 3.964362 21 H 2.954436 2.533501 3.075592 3.801738 4.276473 22 H 6.080223 7.051481 7.308104 3.996808 2.435593 23 H 6.387933 7.536323 8.064076 4.255008 3.888843 24 H 6.985235 7.752893 8.213724 2.766154 2.951549 25 H 6.420232 7.319073 8.054177 2.474008 3.859364 26 H 2.528068 3.298521 4.395763 3.132837 4.333275 27 H 1.098723 2.000675 3.261511 5.262561 5.762985 28 H 1.100320 2.064244 2.559763 6.162137 5.711659 29 H 2.639439 2.087774 1.100756 7.262039 6.370747 30 H 3.276293 2.029311 1.092442 7.061964 6.557164 31 H 2.682229 2.091612 1.096685 5.948725 4.926308 16 17 18 19 20 16 H 0.000000 17 H 1.765431 0.000000 18 H 5.049272 4.286650 0.000000 19 H 5.479774 5.161432 1.767276 0.000000 20 H 4.588674 4.958046 3.060126 2.428276 0.000000 21 H 5.072906 4.998809 2.445268 2.756470 1.760942 22 H 3.052589 2.413332 4.733377 5.034215 5.514325 23 H 2.433391 2.752608 5.956250 6.115171 5.955879 24 H 3.984358 4.211691 5.103036 4.531027 4.930035 25 H 3.036879 3.991632 5.590126 5.086178 4.594053 26 H 2.867339 3.583626 3.963466 4.221083 2.395740 27 H 4.085442 4.378144 4.817387 5.627041 4.004161 28 H 4.483906 4.091069 4.716788 6.006631 5.043609 29 H 6.442045 5.689140 4.617398 6.101024 5.710043 30 H 7.150589 6.585383 4.343726 5.514030 5.134859 31 H 5.867154 5.046601 2.902367 4.399304 4.431197 21 22 23 24 25 21 H 0.000000 22 H 6.052047 0.000000 23 H 6.717097 1.756376 0.000000 24 H 6.079370 2.411132 2.748533 0.000000 25 H 5.886349 3.049065 2.417662 1.763986 0.000000 26 H 2.703042 4.984167 4.962433 5.144917 4.268253 27 H 3.304630 6.413972 6.444281 7.111652 6.287759 28 H 3.953485 6.339806 6.640488 7.567211 7.035939 29 H 4.091868 7.623288 8.343277 8.796369 8.615302 30 H 3.384762 8.227737 9.025963 8.968355 8.843324 31 H 2.800055 6.568837 7.508278 7.495624 7.539422 26 27 28 29 30 26 H 0.000000 27 H 2.185870 0.000000 28 H 3.437157 1.803272 0.000000 29 H 5.004578 3.559929 2.352285 0.000000 30 H 5.123319 4.018917 3.550539 1.785270 0.000000 31 H 4.329444 3.691738 2.944892 1.783753 1.786434 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.151592 0.783724 -0.515625 2 6 0 -1.324391 1.061122 0.712913 3 6 0 -1.060228 -0.197036 -0.104307 4 6 0 -1.707505 -1.519595 0.265336 5 6 0 -0.115052 1.976149 0.536758 6 6 0 0.619819 1.428005 -0.707224 7 6 0 -3.182352 -1.159739 0.557219 8 6 0 -3.488934 0.072027 -0.328815 9 6 0 0.320568 -0.085905 -0.712124 10 8 0 1.206059 -0.831194 0.149363 11 6 0 2.427026 -1.225329 -0.414247 12 8 0 3.413079 -0.220756 -0.450077 13 6 0 3.897601 0.135065 0.836980 14 1 0 -2.044063 1.433269 -1.381393 15 1 0 -1.792927 1.018027 1.693459 16 1 0 -1.640356 -2.201013 -0.594350 17 1 0 -1.216477 -2.014191 1.109226 18 1 0 0.525495 1.890003 1.422534 19 1 0 -0.383132 3.033733 0.427775 20 1 0 0.207543 1.871730 -1.620975 21 1 0 1.693039 1.621249 -0.709120 22 1 0 -3.295274 -0.897403 1.614756 23 1 0 -3.866624 -1.991873 0.365537 24 1 0 -4.262934 0.715551 0.106256 25 1 0 -3.855011 -0.250881 -1.311931 26 1 0 0.385018 -0.515179 -1.724597 27 1 0 2.297441 -1.539924 -1.458963 28 1 0 2.771240 -2.072778 0.197349 29 1 0 4.321976 -0.737317 1.357094 30 1 0 4.685098 0.877331 0.687584 31 1 0 3.107090 0.564350 1.464294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7878727 0.4721744 0.4171942 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 285 basis functions, 490 primitive gaussians, 285 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 868.4657189725 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 285 RedAO= T NBF= 285 NBsUse= 285 1.00D-06 NBFU= 285 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) = -580.436650163 A.U. after 11 cycles Convg = 0.4376D-08 -V/T = 2.0095 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 -0.000111411 -0.000366833 -0.000214400 2 6 -0.000172616 0.000417457 -0.000096952 3 6 0.000650291 -0.000295507 -0.000063923 4 6 -0.000671425 0.000273509 0.000656282 5 6 0.000559020 -0.000276104 -0.000524986 6 6 -0.000282911 0.000114206 0.000870868 7 6 0.000855488 0.000276301 -0.000917324 8 6 -0.000684528 0.000148242 0.000994202 9 6 -0.000268494 0.000118088 -0.000428810 10 8 -0.000123104 -0.000301536 0.000248794 11 6 -0.000036523 0.000034901 0.000077988 12 8 -0.000291569 -0.000058345 0.000102190 13 6 0.000194507 0.000124578 -0.000038315 14 1 -0.000107252 0.000135217 0.000066611 15 1 -0.000139177 -0.000523840 -0.000033401 16 1 0.000006716 -0.000071061 -0.000343871 17 1 -0.000001810 -0.000093805 0.000148360 18 1 0.000219382 0.000099653 0.000246270 19 1 -0.000086878 -0.000058650 -0.000015383 20 1 -0.000129583 0.000254988 -0.000196032 21 1 0.000067292 0.000036892 -0.000279458 22 1 0.000083380 0.000027038 -0.000068723 23 1 0.000061589 0.000111071 -0.000095210 24 1 -0.000120565 -0.000038721 -0.000088555 25 1 0.000315835 0.000079466 0.000000309 26 1 0.000113711 -0.000159302 -0.000006152 27 1 0.000195629 0.000077863 -0.000143175 28 1 -0.000035922 0.000016247 0.000206133 29 1 0.000041004 0.000088123 0.000024276 30 1 0.000040696 -0.000275330 -0.000041652 31 1 -0.000140775 0.000085193 -0.000045962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994202 RMS 0.000300042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000624077 RMS 0.000156160 Search for a local minimum. Step number 16 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 15 16 DE= -1.26D-03 DEPred=-1.63D-03 R= 7.69D-01 SS= 1.41D+00 RLast= 9.55D-01 DXNew= 2.2314D+00 2.8640D+00 Trust test= 7.69D-01 RLast= 9.55D-01 DXMaxT set to 2.23D+00 Eigenvalues --- 0.00255 0.00355 0.00953 0.01129 0.01206 Eigenvalues --- 0.01448 0.01644 0.01929 0.02008 0.02064 Eigenvalues --- 0.02440 0.02951 0.03268 0.03338 0.03914 Eigenvalues --- 0.04554 0.04908 0.05129 0.05292 0.05591 Eigenvalues --- 0.05666 0.05788 0.06195 0.06515 0.06786 Eigenvalues --- 0.06910 0.07225 0.07261 0.07287 0.07465 Eigenvalues --- 0.07638 0.07851 0.08119 0.08850 0.09628 Eigenvalues --- 0.09785 0.10121 0.10263 0.10570 0.10952 Eigenvalues --- 0.11539 0.12675 0.13893 0.14589 0.14815 Eigenvalues --- 0.14994 0.15999 0.16080 0.16418 0.18977 Eigenvalues --- 0.19812 0.22422 0.22968 0.25010 0.25518 Eigenvalues --- 0.26163 0.28205 0.28574 0.28717 0.29705 Eigenvalues --- 0.30125 0.30958 0.31235 0.31700 0.31954 Eigenvalues --- 0.31984 0.32245 0.32345 0.32354 0.32365 Eigenvalues --- 0.32396 0.32406 0.32421 0.32434 0.32442 Eigenvalues --- 0.32456 0.32538 0.32569 0.33607 0.33855 Eigenvalues --- 0.34237 0.34349 0.39118 0.41372 0.44464 Eigenvalues --- 0.45342 0.483561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.71814410D-05. DIIS coeffs: 0.60126 2.16045 -2.40982 0.42676 0.22136 Iteration 1 RMS(Cart)= 0.01611959 RMS(Int)= 0.00019253 Iteration 2 RMS(Cart)= 0.00014708 RMS(Int)= 0.00016183 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016183 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84748 -0.00005 0.00042 0.00048 0.00080 2.84828 R2 2.87968 -0.00008 -0.00181 0.00014 -0.00160 2.87807 R3 2.88448 -0.00030 -0.00030 -0.00070 -0.00099 2.88349 R4 2.05540 0.00013 -0.00007 0.00044 0.00037 2.05577 R5 2.87871 -0.00013 -0.00147 -0.00010 -0.00151 2.87721 R6 2.88504 -0.00007 0.00014 -0.00112 -0.00100 2.88404 R7 2.05525 0.00018 0.00001 0.00031 0.00032 2.05557 R8 2.86888 -0.00028 0.00024 -0.00093 -0.00069 2.86818 R9 2.85867 0.00008 -0.00066 0.00118 0.00055 2.85922 R10 2.92136 0.00008 0.00097 0.00025 0.00121 2.92257 R11 2.07689 -0.00013 -0.00054 -0.00004 -0.00058 2.07631 R12 2.06827 -0.00014 0.00019 -0.00032 -0.00014 2.06813 R13 2.92022 0.00062 0.00203 0.00101 0.00304 2.92325 R14 2.07209 -0.00019 -0.00057 -0.00001 -0.00058 2.07151 R15 2.07201 -0.00010 0.00023 -0.00038 -0.00015 2.07186 R16 2.91625 0.00029 0.00154 0.00082 0.00234 2.91859 R17 2.07165 -0.00018 -0.00067 0.00021 -0.00046 2.07119 R18 2.06071 0.00010 0.00112 -0.00096 0.00016 2.06087 R19 2.92529 0.00028 0.00188 -0.00011 0.00176 2.92705 R20 2.07005 0.00010 -0.00072 0.00074 0.00001 2.07007 R21 2.06786 -0.00014 0.00040 -0.00060 -0.00020 2.06767 R22 2.07223 -0.00013 -0.00015 0.00004 -0.00011 2.07213 R23 2.07423 -0.00018 -0.00049 -0.00014 -0.00064 2.07359 R24 2.72652 -0.00034 -0.00232 0.00133 -0.00099 2.72553 R25 2.08173 -0.00008 -0.00027 0.00015 -0.00012 2.08161 R26 2.64815 0.00005 0.00010 0.00004 0.00015 2.64830 R27 2.66093 -0.00003 -0.00027 0.00022 -0.00005 2.66088 R28 2.07629 -0.00025 -0.00023 -0.00032 -0.00055 2.07574 R29 2.07930 -0.00017 -0.00029 -0.00007 -0.00037 2.07894 R30 2.68440 0.00016 -0.00010 0.00048 0.00038 2.68478 R31 2.08013 -0.00007 -0.00004 -0.00014 -0.00018 2.07995 R32 2.06442 -0.00027 -0.00010 -0.00047 -0.00057 2.06385 R33 2.07243 -0.00016 0.00005 -0.00036 -0.00031 2.07212 A1 2.05672 -0.00030 -0.00025 -0.00163 -0.00183 2.05489 A2 2.07689 0.00024 -0.00283 0.00248 -0.00027 2.07663 A3 1.86958 0.00007 0.00076 0.00030 0.00125 1.87083 A4 2.12751 0.00000 -0.00126 -0.00099 -0.00226 2.12525 A5 2.05159 0.00001 0.00256 -0.00033 0.00206 2.05365 A6 2.03881 -0.00015 -0.00159 0.00150 -0.00014 2.03867 A7 2.08435 -0.00001 -0.00206 -0.00056 -0.00250 2.08185 A8 1.87104 0.00005 0.00247 -0.00034 0.00224 1.87328 A9 2.12426 -0.00014 -0.00070 -0.00228 -0.00295 2.12132 A10 2.05898 0.00015 0.00182 0.00069 0.00241 2.06140 A11 1.89764 0.00013 0.00005 0.00008 0.00044 1.89807 A12 2.09207 -0.00013 -0.00350 0.00078 -0.00270 2.08937 A13 2.11175 -0.00026 -0.00148 -0.00131 -0.00269 2.10906 A14 1.88931 0.00021 0.00150 0.00099 0.00275 1.89206 A15 2.15436 0.00000 0.00154 -0.00040 0.00075 2.15511 A16 1.82342 -0.00023 -0.00043 -0.00192 -0.00162 1.82179 A17 1.90036 0.00031 0.00239 0.00181 0.00406 1.90441 A18 1.97158 -0.00003 -0.00066 -0.00060 -0.00148 1.97009 A19 1.92869 0.00020 0.00210 0.00101 0.00302 1.93171 A20 1.96885 -0.00007 -0.00206 0.00003 -0.00235 1.96650 A21 1.87080 -0.00015 -0.00115 -0.00022 -0.00124 1.86957 A22 1.83069 -0.00006 0.00085 0.00078 0.00223 1.83293 A23 1.89911 0.00006 0.00327 -0.00155 0.00158 1.90068 A24 1.97784 0.00001 -0.00148 -0.00021 -0.00187 1.97597 A25 1.92264 0.00012 0.00050 0.00053 0.00093 1.92357 A26 1.95886 -0.00004 -0.00164 0.00044 -0.00143 1.95742 A27 1.87433 -0.00008 -0.00131 -0.00003 -0.00123 1.87310 A28 1.83208 -0.00009 0.00354 0.00005 0.00421 1.83628 A29 1.92683 0.00004 -0.00044 0.00211 0.00159 1.92842 A30 1.98948 -0.00002 -0.00144 -0.00202 -0.00368 1.98580 A31 1.89811 0.00008 0.00099 0.00137 0.00222 1.90034 A32 1.94409 0.00003 -0.00143 -0.00138 -0.00303 1.94106 A33 1.87229 -0.00003 -0.00114 0.00005 -0.00099 1.87129 A34 1.84014 0.00001 -0.00110 0.00034 0.00005 1.84019 A35 1.91386 0.00011 0.00068 0.00112 0.00171 1.91557 A36 1.96762 -0.00013 -0.00010 -0.00128 -0.00167 1.96595 A37 1.91942 0.00009 0.00141 -0.00009 0.00120 1.92062 A38 1.96167 -0.00006 0.00038 -0.00111 -0.00098 1.96068 A39 1.86164 -0.00001 -0.00131 0.00105 -0.00017 1.86147 A40 1.84164 -0.00022 -0.00101 -0.00190 -0.00218 1.83946 A41 1.97506 -0.00002 -0.00171 0.00034 -0.00163 1.97343 A42 1.89627 0.00019 0.00328 0.00028 0.00347 1.89973 A43 1.96023 -0.00011 -0.00204 -0.00020 -0.00256 1.95766 A44 1.92263 0.00029 0.00273 0.00105 0.00369 1.92632 A45 1.86774 -0.00010 -0.00100 0.00048 -0.00040 1.86734 A46 1.82120 -0.00012 0.00250 -0.00054 0.00247 1.82367 A47 1.85703 0.00011 0.00252 -0.00039 0.00200 1.85902 A48 1.97585 -0.00001 -0.00177 -0.00130 -0.00323 1.97262 A49 1.96691 0.00009 -0.00208 0.00364 0.00141 1.96832 A50 1.95396 0.00012 -0.00075 -0.00016 -0.00106 1.95290 A51 1.88765 -0.00017 -0.00035 -0.00116 -0.00137 1.88628 A52 2.02625 -0.00062 -0.00132 0.00008 -0.00124 2.02501 A53 2.00393 0.00007 -0.00112 0.00115 0.00002 2.00395 A54 1.93927 -0.00005 0.00098 -0.00156 -0.00058 1.93869 A55 1.83965 0.00005 -0.00015 0.00081 0.00066 1.84032 A56 1.83658 -0.00009 -0.00007 -0.00042 -0.00048 1.83610 A57 1.92255 0.00005 0.00031 0.00034 0.00065 1.92320 A58 1.92291 -0.00002 0.00009 -0.00038 -0.00029 1.92263 A59 1.97632 0.00005 -0.00015 0.00024 0.00009 1.97641 A60 1.94024 0.00007 0.00003 0.00024 0.00027 1.94051 A61 1.86729 0.00004 0.00006 0.00014 0.00020 1.86748 A62 1.95029 0.00007 -0.00003 0.00026 0.00023 1.95053 A63 1.90201 -0.00007 -0.00017 -0.00016 -0.00033 1.90168 A64 1.89425 -0.00003 0.00038 -0.00039 -0.00001 1.89425 A65 1.90908 -0.00008 -0.00030 -0.00009 -0.00039 1.90869 D1 -2.96517 0.00037 0.00457 -0.00007 0.00493 -2.96024 D2 -0.30035 0.00040 0.00117 0.00371 0.00510 -0.29525 D3 -0.29544 0.00024 0.00416 0.00100 0.00540 -0.29004 D4 2.36937 0.00027 0.00075 0.00478 0.00557 2.37494 D5 0.04830 0.00002 -0.00100 0.00049 -0.00051 0.04780 D6 2.66540 0.00004 -0.00356 0.00111 -0.00272 2.66268 D7 -2.38841 -0.00008 -0.00483 0.00185 -0.00290 -2.39131 D8 0.22869 -0.00006 -0.00739 0.00247 -0.00512 0.22357 D9 -0.86314 0.00024 -0.00026 0.00277 0.00250 -0.86064 D10 1.28687 -0.00007 -0.00461 0.00141 -0.00318 1.28369 D11 -2.92457 -0.00008 -0.00465 0.00241 -0.00236 -2.92692 D12 0.27115 0.00021 -0.00030 0.00256 0.00238 0.27353 D13 2.42115 -0.00009 -0.00464 0.00120 -0.00330 2.41785 D14 -1.79028 -0.00010 -0.00469 0.00220 -0.00248 -1.79276 D15 2.74343 0.00031 0.00161 0.00095 0.00265 2.74609 D16 -1.38974 0.00000 -0.00273 -0.00041 -0.00303 -1.39277 D17 0.68201 -0.00001 -0.00278 0.00058 -0.00221 0.67980 D18 2.68688 -0.00013 0.00177 -0.00282 -0.00124 2.68564 D19 0.05083 -0.00006 -0.00166 -0.00147 -0.00313 0.04770 D20 0.23966 -0.00028 -0.00383 -0.00073 -0.00472 0.23494 D21 -2.39639 -0.00021 -0.00727 0.00062 -0.00660 -2.40299 D22 -0.83872 0.00006 -0.01104 0.00050 -0.01055 -0.84927 D23 -2.89576 -0.00008 -0.01369 0.00022 -0.01358 -2.90933 D24 1.30372 -0.00002 -0.01337 0.00146 -0.01191 1.29181 D25 0.29507 0.00007 -0.01080 0.00049 -0.01020 0.28487 D26 -1.76197 -0.00007 -0.01344 0.00021 -0.01323 -1.77519 D27 2.43751 -0.00001 -0.01313 0.00145 -0.01156 2.42595 D28 2.77253 0.00008 -0.00658 -0.00286 -0.00935 2.76318 D29 0.71550 -0.00006 -0.00923 -0.00314 -0.01237 0.70312 D30 -1.36821 0.00000 -0.00891 -0.00190 -0.01071 -1.37892 D31 -0.34697 -0.00025 0.00177 -0.00322 -0.00159 -0.34855 D32 1.71386 0.00000 0.00520 -0.00220 0.00299 1.71685 D33 -2.49315 0.00001 0.00501 -0.00162 0.00325 -2.48991 D34 0.78406 -0.00018 0.00260 -0.00308 -0.00052 0.78353 D35 2.84489 0.00007 0.00603 -0.00206 0.00405 2.84894 D36 -1.36213 0.00008 0.00585 -0.00148 0.00431 -1.35782 D37 -2.94125 -0.00023 0.00640 -0.00431 0.00200 -2.93926 D38 -0.88043 0.00003 0.00982 -0.00328 0.00658 -0.87385 D39 1.19574 0.00003 0.00964 -0.00271 0.00683 1.20258 D40 0.74944 0.00011 0.01455 0.00272 0.01731 0.76675 D41 2.83281 0.00021 0.01455 0.00642 0.02105 2.85386 D42 -1.37940 0.00006 0.01482 0.00401 0.01881 -1.36059 D43 -0.37569 0.00000 0.01326 0.00196 0.01518 -0.36051 D44 1.70768 0.00009 0.01326 0.00567 0.01891 1.72659 D45 -2.50453 -0.00006 0.01353 0.00325 0.01668 -2.48785 D46 -2.99661 0.00017 0.01074 0.00366 0.01443 -2.98219 D47 -0.91324 0.00026 0.01074 0.00737 0.01816 -0.89508 D48 1.15773 0.00011 0.01101 0.00496 0.01593 1.17366 D49 0.50987 0.00038 -0.00199 0.00514 0.00314 0.51302 D50 -1.55578 0.00021 -0.00362 0.00449 0.00083 -1.55495 D51 2.65613 0.00024 -0.00233 0.00323 0.00096 2.65709 D52 -1.53149 0.00005 -0.00568 0.00360 -0.00216 -1.53365 D53 2.68604 -0.00012 -0.00731 0.00294 -0.00448 2.68157 D54 0.61477 -0.00010 -0.00603 0.00168 -0.00435 0.61043 D55 2.65783 0.00015 -0.00429 0.00314 -0.00111 2.65671 D56 0.59217 -0.00002 -0.00592 0.00249 -0.00343 0.58875 D57 -1.47910 0.00000 -0.00463 0.00123 -0.00330 -1.48239 D58 -0.52561 -0.00004 0.01910 0.00058 0.01959 -0.50603 D59 1.51700 0.00002 0.02208 0.00325 0.02533 1.54233 D60 -2.65758 0.00000 0.01929 0.00347 0.02265 -2.63493 D61 1.51536 0.00005 0.02364 -0.00056 0.02312 1.53847 D62 -2.72521 0.00012 0.02663 0.00211 0.02886 -2.69635 D63 -0.61661 0.00009 0.02383 0.00233 0.02618 -0.59043 D64 -2.68029 0.00001 0.02126 0.00006 0.02125 -2.65903 D65 -0.63767 0.00007 0.02424 0.00273 0.02700 -0.61067 D66 1.47093 0.00005 0.02145 0.00295 0.02431 1.49525 D67 0.55495 -0.00004 -0.01969 -0.00203 -0.02165 0.53330 D68 -1.45244 -0.00014 -0.02316 -0.00299 -0.02614 -1.47858 D69 2.69815 -0.00007 -0.02062 -0.00405 -0.02459 2.67356 D70 -1.50720 -0.00008 -0.02165 -0.00517 -0.02683 -1.53403 D71 2.76859 -0.00018 -0.02511 -0.00613 -0.03132 2.73727 D72 0.63599 -0.00010 -0.02257 -0.00719 -0.02976 0.60623 D73 2.71616 -0.00011 -0.02000 -0.00527 -0.02519 2.69097 D74 0.70877 -0.00021 -0.02346 -0.00623 -0.02969 0.67908 D75 -1.42383 -0.00014 -0.02093 -0.00729 -0.02813 -1.45196 D76 -0.48515 -0.00038 0.00154 -0.00487 -0.00338 -0.48853 D77 -2.64456 -0.00014 0.00560 -0.00389 0.00165 -2.64291 D78 1.55852 -0.00014 0.00636 -0.00507 0.00133 1.55985 D79 1.57678 -0.00020 0.00267 -0.00341 -0.00073 1.57605 D80 -0.58264 0.00004 0.00673 -0.00242 0.00431 -0.57833 D81 -2.66274 0.00004 0.00749 -0.00360 0.00399 -2.65875 D82 -2.63520 -0.00019 0.00219 -0.00286 -0.00077 -2.63597 D83 1.48857 0.00005 0.00624 -0.00187 0.00426 1.49283 D84 -0.59154 0.00005 0.00701 -0.00305 0.00395 -0.58759 D85 2.80100 0.00005 -0.01591 0.01429 -0.00188 2.79912 D86 -1.49652 0.00001 -0.01251 0.01525 0.00298 -1.49354 D87 0.67301 0.00010 -0.01513 0.01669 0.00158 0.67459 D88 1.39998 -0.00005 -0.00236 0.00297 0.00061 1.40059 D89 -0.68148 0.00006 -0.00221 0.00387 0.00166 -0.67982 D90 -2.76420 0.00009 -0.00276 0.00467 0.00191 -2.76229 D91 1.19868 0.00003 0.00397 -0.00466 -0.00069 1.19798 D92 -2.94664 -0.00006 0.00446 -0.00622 -0.00176 -2.94840 D93 -0.87444 -0.00012 0.00469 -0.00673 -0.00204 -0.87648 D94 1.01803 0.00008 -0.00314 0.00709 0.00395 1.02198 D95 3.09282 0.00006 -0.00329 0.00711 0.00382 3.09664 D96 -1.10124 0.00003 -0.00364 0.00724 0.00361 -1.09763 Item Value Threshold Converged? Maximum Force 0.000624 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.078584 0.001800 NO RMS Displacement 0.016113 0.001200 NO Predicted change in Energy=-4.463694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239119 -0.983611 1.593398 2 6 0 1.670880 -0.343700 0.298836 3 6 0 0.239790 -0.840035 0.453095 4 6 0 -0.159115 -2.224786 -0.023339 5 6 0 1.619001 1.180181 0.233429 6 6 0 0.216689 1.556806 0.766939 7 6 0 0.975052 -3.146554 0.482478 8 6 0 1.507653 -2.474941 1.772613 9 6 0 -0.687204 0.355145 0.414363 10 8 0 -1.210393 0.424863 -0.927879 11 6 0 -2.387599 1.167495 -1.091157 12 8 0 -2.202108 2.561568 -1.160663 13 6 0 -1.539762 2.980583 -2.345644 14 1 0 1.177366 -0.370215 2.489715 15 1 0 2.386779 -0.859890 -0.336978 16 1 0 -1.117927 -2.501174 0.436567 17 1 0 -0.294625 -2.278920 -1.107974 18 1 0 1.723675 1.494525 -0.811502 19 1 0 2.421490 1.664721 0.802009 20 1 0 0.239813 1.675657 1.856257 21 1 0 -0.178295 2.483622 0.349414 22 1 0 1.770713 -3.200829 -0.268486 23 1 0 0.637713 -4.172739 0.656652 24 1 0 2.565296 -2.702651 1.951223 25 1 0 0.950415 -2.832819 2.647524 26 1 0 -1.537694 0.263366 1.108360 27 1 0 -3.074172 1.009966 -0.248329 28 1 0 -2.840313 0.797737 -2.023148 29 1 0 -2.096915 2.671585 -3.243172 30 1 0 -1.491645 4.071257 -2.315894 31 1 0 -0.523579 2.573487 -2.408905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507247 0.000000 3 C 1.523011 1.522551 0.000000 4 C 2.471722 2.644080 1.517778 0.000000 5 C 2.583762 1.526167 2.455962 3.849860 0.000000 6 C 2.860440 2.438384 2.417412 3.881521 1.546918 7 C 2.445853 2.893768 2.421055 1.546558 4.381477 8 C 1.525875 2.596314 2.453879 2.462952 3.967544 9 C 2.625473 2.462172 1.513034 2.669551 2.456013 10 O 3.786917 3.224477 2.368562 2.990655 3.150335 11 C 4.998718 4.548302 3.649393 4.196898 4.219897 12 O 5.656429 5.056754 4.487537 5.326961 4.295648 13 C 6.241239 5.324694 5.059335 5.864738 4.457673 14 H 1.087866 2.245931 2.290764 3.397213 2.773012 15 H 2.249174 1.087761 2.287831 2.905664 2.253162 16 H 3.032642 3.528613 2.145472 1.098738 4.591777 17 H 3.365651 3.096353 2.189275 1.094407 4.174531 18 H 3.487047 2.148187 3.041593 4.242566 1.096197 19 H 3.006320 2.202352 3.339964 4.740146 1.096381 20 H 2.852966 2.924264 2.880550 4.348043 2.186602 21 H 3.946931 3.378721 3.351453 4.723178 2.223214 22 H 2.943682 2.914619 2.904781 2.176463 4.412277 23 H 3.377828 3.982086 3.362543 2.211752 5.458553 24 H 2.200428 3.015793 3.334922 3.398480 4.350021 25 H 2.148047 3.497302 3.048229 2.955380 4.730649 26 H 3.082353 3.364343 2.192331 3.061392 3.401584 27 H 5.096154 4.964607 3.859643 4.360252 4.720904 28 H 5.735361 5.200515 4.277980 4.508182 5.012373 29 H 6.919681 5.986155 5.608391 6.172264 5.302741 30 H 6.949196 6.027456 5.897962 6.831661 4.953128 31 H 5.637241 4.545052 4.519503 5.370957 3.676122 6 7 8 9 10 6 C 0.000000 7 C 4.772592 0.000000 8 C 4.351201 1.548927 0.000000 9 C 1.544449 3.876807 3.830356 0.000000 10 O 2.488025 4.418178 4.805132 1.442290 0.000000 11 C 3.222795 5.691641 6.053224 2.412022 1.401420 12 O 3.252042 6.736240 6.908897 3.105470 2.367107 13 C 3.847134 7.201693 7.483951 3.903514 2.941130 14 H 2.757583 3.431908 2.247932 2.882682 4.244230 15 H 3.430502 2.809505 2.798504 3.389719 3.865152 16 H 4.284571 2.190704 2.946078 2.888697 3.229854 17 H 4.299946 2.212331 3.403588 3.067560 2.860334 18 H 2.183200 4.875904 4.741411 2.934837 3.125136 19 H 2.207719 5.034149 4.349020 3.395473 4.209553 20 H 1.096027 5.067699 4.340724 2.163833 3.379201 21 H 1.090563 5.748635 5.427270 2.189434 2.633475 22 H 5.110987 1.095431 2.182246 4.376367 4.739982 23 H 5.746052 1.094161 2.210131 4.723965 5.202325 24 H 5.006142 2.209782 1.096523 4.721315 5.685631 25 H 4.831539 2.187798 1.097297 4.222786 5.297650 26 H 2.206222 4.281726 4.148939 1.101539 2.068689 27 H 3.487058 5.848671 6.100976 2.562337 2.068286 28 H 4.207854 6.032629 6.634985 3.282259 1.998822 29 H 4.761983 7.560965 8.039760 4.553102 3.345783 30 H 4.329518 8.124794 8.280361 4.680910 3.911761 31 H 3.415791 6.582163 6.862771 3.594254 2.698470 11 12 13 14 15 11 C 0.000000 12 O 1.408076 0.000000 13 C 2.362171 1.420723 0.000000 14 H 5.281683 5.774206 6.480072 0.000000 15 H 5.241542 5.782968 5.848222 3.113303 0.000000 16 H 4.171948 5.418298 6.161843 3.744966 3.946536 17 H 4.032196 5.203037 5.544778 4.330506 3.130176 18 H 4.133731 4.083169 3.900255 3.830631 2.491616 19 H 5.192172 5.102360 5.227880 2.921842 2.769866 20 H 3.981052 3.981159 4.746124 2.337919 3.981048 21 H 2.947619 2.526307 3.060049 3.816162 4.269638 22 H 6.086921 7.055814 7.313254 3.996512 2.421616 23 H 6.381650 7.531143 8.057617 4.255648 3.875758 24 H 6.983215 7.753966 8.222756 2.767053 2.943382 25 H 6.412691 7.317111 8.057814 2.478070 3.855236 26 H 2.525404 3.297218 4.394703 3.111449 4.330380 27 H 1.098434 2.000080 3.261361 5.241886 5.772886 28 H 1.100126 2.064531 2.561298 6.154006 5.737019 29 H 2.641581 2.088064 1.100661 7.269075 6.404747 30 H 3.276362 2.029403 1.092140 7.067119 6.578335 31 H 2.681016 2.091820 1.096521 5.962808 4.954911 16 17 18 19 20 16 H 0.000000 17 H 1.764322 0.000000 18 H 5.059445 4.289559 0.000000 19 H 5.478659 5.155348 1.766162 0.000000 20 H 4.615723 4.971013 3.058038 2.423072 0.000000 21 H 5.073332 4.981899 2.437935 2.763028 1.760170 22 H 3.054645 2.412525 4.726883 5.024246 5.535188 23 H 2.434099 2.751311 5.954215 6.105647 5.983403 24 H 3.987594 4.209202 5.094826 4.518330 4.958475 25 H 3.045712 3.995084 5.593630 5.079159 4.632215 26 H 2.875794 3.594520 3.979717 4.211031 2.390282 27 H 4.077264 4.391087 4.855029 5.633314 3.981825 28 H 4.460900 4.096815 4.773216 6.034877 5.030677 29 H 6.423109 5.684612 4.679252 6.147621 5.697047 30 H 7.135303 6.573939 4.386459 5.552059 5.113090 31 H 5.848261 5.028986 2.960745 4.450759 4.424984 21 22 23 24 25 21 H 0.000000 22 H 6.040978 0.000000 23 H 6.713226 1.756183 0.000000 24 H 6.081982 2.409700 2.748209 0.000000 25 H 5.900834 3.051465 2.420070 1.763412 0.000000 26 H 2.711734 4.984165 4.961397 5.132465 4.259821 27 H 3.303795 6.419043 6.438751 7.101068 6.272980 28 H 3.944312 6.350506 6.632016 7.567625 7.026076 29 H 4.077144 7.634955 8.338561 8.809107 8.618874 30 H 3.368878 8.229100 9.018518 8.975126 8.846776 31 H 2.781298 6.571750 7.500521 7.509294 7.547734 26 27 28 29 30 26 H 0.000000 27 H 2.181464 0.000000 28 H 3.433469 1.802696 0.000000 29 H 5.004805 3.561613 2.356354 0.000000 30 H 5.121296 4.018796 3.552539 1.784734 0.000000 31 H 4.328538 3.690287 2.944377 1.783539 1.785810 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.153717 0.773973 -0.525147 2 6 0 -1.337573 1.063920 0.708399 3 6 0 -1.058848 -0.195694 -0.100210 4 6 0 -1.698700 -1.519499 0.276323 5 6 0 -0.136151 1.989334 0.536997 6 6 0 0.624114 1.435915 -0.691286 7 6 0 -3.177230 -1.164819 0.559152 8 6 0 -3.487779 0.056428 -0.341565 9 6 0 0.322836 -0.078796 -0.705649 10 8 0 1.209093 -0.832489 0.146815 11 6 0 2.428550 -1.220972 -0.424135 12 8 0 3.414849 -0.216418 -0.451762 13 6 0 3.902304 0.126236 0.837978 14 1 0 -2.042257 1.418455 -1.394440 15 1 0 -1.814951 1.019316 1.684792 16 1 0 -1.621412 -2.211190 -0.573863 17 1 0 -1.209880 -2.001090 1.128879 18 1 0 0.492726 1.924372 1.432510 19 1 0 -0.415937 3.041812 0.410263 20 1 0 0.238432 1.883029 -1.614656 21 1 0 1.697942 1.624460 -0.665355 22 1 0 -3.297786 -0.893893 1.613683 23 1 0 -3.854837 -2.003124 0.371314 24 1 0 -4.266002 0.699223 0.086858 25 1 0 -3.849984 -0.275014 -1.322898 26 1 0 0.385164 -0.500355 -1.721420 27 1 0 2.295772 -1.523124 -1.471813 28 1 0 2.773907 -2.075787 0.176114 29 1 0 4.331158 -0.750419 1.346913 30 1 0 4.686826 0.872450 0.694937 31 1 0 3.112733 0.545981 1.472604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7822952 0.4718648 0.4166493 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 285 basis functions, 490 primitive gaussians, 285 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 868.1231535433 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 285 RedAO= T NBF= 285 NBsUse= 285 1.00D-06 NBFU= 285 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) = -580.436697656 A.U. after 9 cycles Convg = 0.9329D-08 -V/T = 2.0095 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 -0.000076600 -0.000016158 0.000022870 2 6 -0.000128074 0.000343648 0.000103563 3 6 0.000141754 0.000000615 -0.000034703 4 6 -0.000044129 0.000098025 0.000096078 5 6 0.000173762 -0.000215658 -0.000436335 6 6 0.000047943 -0.000158618 0.000682869 7 6 0.000088928 -0.000004059 -0.000102683 8 6 -0.000104851 0.000035649 0.000150288 9 6 -0.000082956 0.000057876 -0.000546025 10 8 -0.000039762 -0.000199603 0.000014857 11 6 0.000066365 0.000028429 0.000117735 12 8 -0.000178797 0.000027924 -0.000074209 13 6 0.000093507 0.000005929 -0.000020138 14 1 0.000011698 0.000109470 0.000023105 15 1 -0.000091778 -0.000186764 0.000016918 16 1 0.000068826 -0.000049780 0.000003431 17 1 -0.000098084 -0.000080335 0.000050175 18 1 0.000120452 0.000053730 0.000013407 19 1 -0.000060643 0.000045585 -0.000017283 20 1 -0.000026566 0.000053942 -0.000056862 21 1 -0.000002688 -0.000019984 -0.000011354 22 1 0.000007830 0.000177692 -0.000000878 23 1 0.000113535 -0.000029445 -0.000106978 24 1 -0.000051959 -0.000070654 0.000056665 25 1 -0.000010332 0.000036506 -0.000061696 26 1 0.000064571 -0.000033785 0.000072822 27 1 0.000038994 0.000031797 -0.000026453 28 1 0.000003408 0.000014741 0.000058794 29 1 -0.000003532 0.000025621 0.000009590 30 1 0.000009587 -0.000072182 0.000003648 31 1 -0.000050406 -0.000010153 -0.000001218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682869 RMS 0.000132672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000196251 RMS 0.000065494 Search for a local minimum. Step number 17 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 16 17 DE= -4.75D-05 DEPred=-4.46D-05 R= 1.06D+00 SS= 1.41D+00 RLast= 1.30D-01 DXNew= 3.7528D+00 3.9034D-01 Trust test= 1.06D+00 RLast= 1.30D-01 DXMaxT set to 2.23D+00 Eigenvalues --- 0.00340 0.00425 0.00686 0.01130 0.01210 Eigenvalues --- 0.01443 0.01632 0.01920 0.02008 0.02059 Eigenvalues --- 0.02449 0.02956 0.03264 0.03341 0.03908 Eigenvalues --- 0.04794 0.04967 0.05120 0.05277 0.05562 Eigenvalues --- 0.05666 0.05825 0.06150 0.06538 0.06694 Eigenvalues --- 0.06852 0.07240 0.07262 0.07271 0.07487 Eigenvalues --- 0.07632 0.07832 0.08034 0.08858 0.09636 Eigenvalues --- 0.09799 0.10126 0.10274 0.10567 0.10960 Eigenvalues --- 0.11508 0.12677 0.13879 0.14612 0.14867 Eigenvalues --- 0.14949 0.15999 0.16068 0.16422 0.19006 Eigenvalues --- 0.19805 0.22417 0.22967 0.25183 0.25476 Eigenvalues --- 0.26202 0.28197 0.28584 0.28723 0.29657 Eigenvalues --- 0.30123 0.30963 0.31227 0.31733 0.31965 Eigenvalues --- 0.31985 0.32267 0.32338 0.32358 0.32365 Eigenvalues --- 0.32381 0.32398 0.32433 0.32440 0.32451 Eigenvalues --- 0.32471 0.32543 0.32580 0.33337 0.33956 Eigenvalues --- 0.34252 0.34377 0.39111 0.41329 0.44445 Eigenvalues --- 0.45339 0.483211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.75399012D-06. DIIS coeffs: 1.54529 -0.36261 -0.47163 0.19022 0.09873 Iteration 1 RMS(Cart)= 0.01284901 RMS(Int)= 0.00007489 Iteration 2 RMS(Cart)= 0.00012012 RMS(Int)= 0.00001728 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001728 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84828 -0.00002 0.00070 -0.00018 0.00051 2.84880 R2 2.87807 -0.00004 -0.00066 0.00030 -0.00037 2.87771 R3 2.88349 -0.00002 -0.00068 0.00064 -0.00003 2.88345 R4 2.05577 0.00008 0.00009 0.00010 0.00019 2.05596 R5 2.87721 -0.00003 -0.00067 0.00029 -0.00038 2.87683 R6 2.88404 -0.00020 -0.00063 -0.00035 -0.00099 2.88305 R7 2.05557 0.00002 0.00008 -0.00018 -0.00010 2.05547 R8 2.86818 -0.00006 -0.00062 0.00050 -0.00012 2.86806 R9 2.85922 -0.00015 -0.00029 0.00013 -0.00015 2.85907 R10 2.92257 -0.00008 0.00014 -0.00042 -0.00028 2.92229 R11 2.07631 -0.00004 -0.00016 -0.00007 -0.00023 2.07608 R12 2.06813 -0.00003 -0.00006 -0.00001 -0.00007 2.06806 R13 2.92325 0.00019 0.00097 -0.00022 0.00075 2.92400 R14 2.07151 0.00001 -0.00019 0.00018 -0.00001 2.07150 R15 2.07186 -0.00003 -0.00012 0.00000 -0.00012 2.07174 R16 2.91859 0.00009 0.00035 0.00030 0.00066 2.91925 R17 2.07119 -0.00005 -0.00011 -0.00012 -0.00023 2.07096 R18 2.06087 -0.00001 0.00007 -0.00007 0.00000 2.06087 R19 2.92705 0.00001 0.00030 -0.00037 -0.00007 2.92697 R20 2.07007 0.00000 0.00004 -0.00009 -0.00005 2.07002 R21 2.06767 -0.00002 -0.00006 -0.00001 -0.00007 2.06759 R22 2.07213 -0.00003 0.00003 -0.00010 -0.00007 2.07206 R23 2.07359 -0.00005 -0.00028 0.00002 -0.00026 2.07333 R24 2.72553 -0.00009 -0.00013 -0.00030 -0.00043 2.72511 R25 2.08161 0.00000 -0.00004 0.00008 0.00004 2.08165 R26 2.64830 0.00003 0.00004 0.00010 0.00014 2.64844 R27 2.66088 -0.00001 0.00015 -0.00012 0.00004 2.66092 R28 2.07574 -0.00005 -0.00026 -0.00001 -0.00027 2.07547 R29 2.07894 -0.00006 -0.00014 -0.00009 -0.00023 2.07871 R30 2.68478 0.00002 0.00021 -0.00004 0.00017 2.68495 R31 2.07995 -0.00002 -0.00007 -0.00001 -0.00009 2.07986 R32 2.06385 -0.00007 -0.00025 -0.00007 -0.00032 2.06352 R33 2.07212 -0.00004 -0.00020 -0.00002 -0.00022 2.07190 A1 2.05489 -0.00015 -0.00096 -0.00018 -0.00117 2.05373 A2 2.07663 0.00008 0.00017 -0.00005 0.00014 2.07677 A3 1.87083 -0.00005 0.00001 -0.00095 -0.00096 1.86987 A4 2.12525 0.00004 -0.00096 0.00055 -0.00039 2.12486 A5 2.05365 0.00005 0.00107 0.00033 0.00142 2.05506 A6 2.03867 -0.00006 0.00019 0.00097 0.00118 2.03985 A7 2.08185 0.00000 -0.00109 -0.00057 -0.00168 2.08017 A8 1.87328 0.00009 0.00019 0.00027 0.00049 1.87377 A9 2.12132 -0.00011 -0.00133 -0.00075 -0.00209 2.11922 A10 2.06140 0.00005 0.00131 -0.00004 0.00126 2.06265 A11 1.89807 0.00006 -0.00045 -0.00013 -0.00060 1.89748 A12 2.08937 -0.00010 -0.00118 -0.00019 -0.00134 2.08802 A13 2.10906 -0.00009 -0.00155 -0.00020 -0.00177 2.10729 A14 1.89206 0.00006 0.00015 -0.00004 0.00015 1.89221 A15 2.15511 0.00003 0.00155 0.00038 0.00193 2.15704 A16 1.82179 -0.00006 -0.00258 0.00022 -0.00240 1.81939 A17 1.90441 0.00011 0.00224 -0.00029 0.00197 1.90638 A18 1.97009 0.00000 0.00021 0.00073 0.00094 1.97104 A19 1.93171 0.00000 0.00126 -0.00141 -0.00014 1.93157 A20 1.96650 0.00000 -0.00060 0.00061 0.00002 1.96653 A21 1.86957 -0.00004 -0.00037 0.00006 -0.00032 1.86925 A22 1.83293 -0.00015 -0.00102 -0.00014 -0.00108 1.83185 A23 1.90068 0.00009 0.00057 0.00029 0.00084 1.90152 A24 1.97597 0.00004 0.00042 0.00024 0.00062 1.97659 A25 1.92357 0.00013 0.00069 0.00031 0.00097 1.92454 A26 1.95742 -0.00003 -0.00009 -0.00057 -0.00067 1.95675 A27 1.87310 -0.00007 -0.00050 -0.00009 -0.00058 1.87252 A28 1.83628 0.00003 -0.00068 0.00040 -0.00017 1.83611 A29 1.92842 0.00005 0.00022 0.00060 0.00081 1.92923 A30 1.98580 -0.00005 0.00022 -0.00104 -0.00085 1.98495 A31 1.90034 0.00005 0.00003 0.00076 0.00077 1.90111 A32 1.94106 -0.00006 0.00058 -0.00081 -0.00028 1.94078 A33 1.87129 -0.00001 -0.00038 0.00017 -0.00020 1.87110 A34 1.84019 0.00000 -0.00149 -0.00097 -0.00251 1.83768 A35 1.91557 0.00000 0.00020 -0.00102 -0.00082 1.91475 A36 1.96595 -0.00001 0.00051 0.00117 0.00171 1.96766 A37 1.92062 0.00001 -0.00011 -0.00054 -0.00064 1.91998 A38 1.96068 0.00000 0.00075 0.00106 0.00183 1.96251 A39 1.86147 0.00001 0.00015 0.00021 0.00035 1.86182 A40 1.83946 -0.00002 -0.00276 0.00060 -0.00221 1.83725 A41 1.97343 -0.00001 0.00047 0.00048 0.00096 1.97439 A42 1.89973 0.00006 0.00162 -0.00067 0.00096 1.90069 A43 1.95766 -0.00004 -0.00060 0.00045 -0.00014 1.95752 A44 1.92632 0.00004 0.00149 -0.00112 0.00038 1.92670 A45 1.86734 -0.00002 -0.00006 0.00017 0.00010 1.86744 A46 1.82367 -0.00012 -0.00076 -0.00002 -0.00070 1.82297 A47 1.85902 0.00005 0.00071 0.00008 0.00077 1.85979 A48 1.97262 -0.00001 -0.00052 -0.00038 -0.00094 1.97168 A49 1.96832 0.00015 0.00131 0.00083 0.00212 1.97045 A50 1.95290 -0.00001 -0.00010 -0.00072 -0.00085 1.95205 A51 1.88628 -0.00005 -0.00056 0.00024 -0.00030 1.88597 A52 2.02501 -0.00011 -0.00019 -0.00033 -0.00052 2.02449 A53 2.00395 0.00004 0.00006 0.00007 0.00013 2.00408 A54 1.93869 0.00003 -0.00031 0.00084 0.00053 1.93922 A55 1.84032 -0.00002 0.00050 -0.00072 -0.00023 1.84009 A56 1.83610 -0.00001 -0.00022 0.00036 0.00014 1.83624 A57 1.92320 -0.00004 0.00011 -0.00070 -0.00059 1.92261 A58 1.92263 0.00000 -0.00015 0.00016 0.00000 1.92263 A59 1.97641 -0.00009 -0.00012 -0.00045 -0.00057 1.97584 A60 1.94051 0.00001 0.00005 0.00008 0.00013 1.94064 A61 1.86748 0.00000 0.00013 -0.00011 0.00002 1.86750 A62 1.95053 -0.00002 -0.00010 -0.00011 -0.00021 1.95032 A63 1.90168 0.00000 -0.00009 0.00006 -0.00004 1.90164 A64 1.89425 0.00000 0.00006 0.00001 0.00007 1.89432 A65 1.90869 0.00000 -0.00005 0.00007 0.00002 1.90871 D1 -2.96024 0.00015 0.00040 -0.00117 -0.00075 -2.96099 D2 -0.29525 0.00015 0.00168 -0.00039 0.00128 -0.29397 D3 -0.29004 0.00012 0.00133 -0.00084 0.00050 -0.28954 D4 2.37494 0.00012 0.00261 -0.00007 0.00254 2.37748 D5 0.04780 0.00001 -0.00039 -0.00045 -0.00084 0.04695 D6 2.66268 0.00002 0.00002 -0.00021 -0.00021 2.66247 D7 -2.39131 -0.00005 -0.00106 -0.00043 -0.00149 -2.39281 D8 0.22357 -0.00004 -0.00065 -0.00019 -0.00086 0.22271 D9 -0.86064 0.00010 0.00786 0.00198 0.00984 -0.85079 D10 1.28369 0.00002 0.00550 0.00324 0.00874 1.29243 D11 -2.92692 0.00003 0.00680 0.00331 0.01012 -2.91681 D12 0.27353 0.00006 0.00746 0.00166 0.00911 0.28264 D13 2.41785 -0.00002 0.00510 0.00291 0.00801 2.42586 D14 -1.79276 0.00000 0.00640 0.00298 0.00938 -1.78338 D15 2.74609 0.00012 0.00718 0.00177 0.00894 2.75503 D16 -1.39277 0.00004 0.00482 0.00302 0.00784 -1.38494 D17 0.67980 0.00005 0.00612 0.00309 0.00921 0.68901 D18 2.68564 -0.00001 -0.00066 -0.00084 -0.00150 2.68414 D19 0.04770 -0.00002 -0.00150 -0.00122 -0.00271 0.04499 D20 0.23494 -0.00009 -0.00151 -0.00021 -0.00172 0.23323 D21 -2.40299 -0.00010 -0.00235 -0.00059 -0.00293 -2.40593 D22 -0.84927 0.00008 0.00311 0.00023 0.00334 -0.84593 D23 -2.90933 -0.00004 0.00258 -0.00019 0.00237 -2.90696 D24 1.29181 -0.00004 0.00256 -0.00042 0.00214 1.29395 D25 0.28487 0.00010 0.00291 0.00056 0.00348 0.28835 D26 -1.77519 -0.00002 0.00237 0.00014 0.00251 -1.77268 D27 2.42595 -0.00002 0.00236 -0.00009 0.00228 2.42822 D28 2.76318 0.00010 0.00253 -0.00038 0.00215 2.76534 D29 0.70312 -0.00002 0.00199 -0.00080 0.00119 0.70431 D30 -1.37892 -0.00002 0.00198 -0.00103 0.00095 -1.37797 D31 -0.34855 -0.00008 -0.00681 -0.00096 -0.00776 -0.35631 D32 1.71685 -0.00006 -0.00564 -0.00262 -0.00826 1.70859 D33 -2.48991 -0.00004 -0.00447 -0.00228 -0.00673 -2.49664 D34 0.78353 -0.00005 -0.00655 -0.00126 -0.00782 0.77572 D35 2.84894 -0.00003 -0.00538 -0.00293 -0.00832 2.84062 D36 -1.35782 -0.00001 -0.00421 -0.00258 -0.00679 -1.36461 D37 -2.93926 -0.00004 -0.00620 -0.00099 -0.00718 -2.94643 D38 -0.87385 -0.00002 -0.00502 -0.00265 -0.00767 -0.88153 D39 1.20258 0.00000 -0.00385 -0.00231 -0.00615 1.19643 D40 0.76675 -0.00004 -0.00001 0.00118 0.00118 0.76794 D41 2.85386 0.00009 0.00145 0.00216 0.00362 2.85748 D42 -1.36059 0.00006 0.00092 0.00229 0.00322 -1.35737 D43 -0.36051 -0.00007 -0.00058 0.00143 0.00084 -0.35967 D44 1.72659 0.00007 0.00088 0.00241 0.00328 1.72987 D45 -2.48785 0.00004 0.00034 0.00254 0.00287 -2.48498 D46 -2.98219 -0.00003 -0.00034 0.00126 0.00091 -2.98127 D47 -0.89508 0.00010 0.00112 0.00223 0.00335 -0.89173 D48 1.17366 0.00007 0.00059 0.00237 0.00295 1.17661 D49 0.51302 0.00011 0.01152 0.00177 0.01328 0.52630 D50 -1.55495 0.00010 0.01238 0.00347 0.01585 -1.53910 D51 2.65709 0.00010 0.01174 0.00313 0.01486 2.67196 D52 -1.53365 0.00002 0.00971 0.00266 0.01238 -1.52127 D53 2.68157 0.00001 0.01057 0.00436 0.01494 2.69651 D54 0.61043 0.00001 0.00993 0.00403 0.01396 0.62439 D55 2.65671 0.00007 0.00970 0.00316 0.01286 2.66958 D56 0.58875 0.00006 0.01057 0.00486 0.01543 0.60417 D57 -1.48239 0.00006 0.00992 0.00453 0.01444 -1.46795 D58 -0.50603 -0.00014 -0.00322 0.00024 -0.00299 -0.50902 D59 1.54233 -0.00004 -0.00343 0.00166 -0.00177 1.54056 D60 -2.63493 -0.00006 -0.00360 0.00159 -0.00202 -2.63696 D61 1.53847 -0.00006 -0.00277 0.00065 -0.00213 1.53635 D62 -2.69635 0.00004 -0.00299 0.00206 -0.00091 -2.69726 D63 -0.59043 0.00003 -0.00316 0.00200 -0.00116 -0.59159 D64 -2.65903 -0.00008 -0.00300 0.00037 -0.00264 -2.66168 D65 -0.61067 0.00002 -0.00321 0.00179 -0.00142 -0.61210 D66 1.49525 0.00001 -0.00339 0.00173 -0.00168 1.49357 D67 0.53330 0.00013 0.00230 -0.00096 0.00135 0.53466 D68 -1.47858 0.00007 0.00127 -0.00145 -0.00018 -1.47876 D69 2.67356 0.00003 0.00112 -0.00184 -0.00071 2.67285 D70 -1.53403 0.00004 0.00237 -0.00225 0.00012 -1.53391 D71 2.73727 -0.00002 0.00133 -0.00273 -0.00141 2.73586 D72 0.60623 -0.00006 0.00118 -0.00313 -0.00195 0.60428 D73 2.69097 0.00006 0.00248 -0.00244 0.00004 2.69101 D74 0.67908 -0.00001 0.00144 -0.00293 -0.00149 0.67759 D75 -1.45196 -0.00005 0.00129 -0.00333 -0.00202 -1.45399 D76 -0.48853 -0.00012 -0.01181 -0.00217 -0.01397 -0.50251 D77 -2.64291 -0.00007 -0.01017 -0.00343 -0.01360 -2.65652 D78 1.55985 -0.00004 -0.01070 -0.00319 -0.01389 1.54595 D79 1.57605 -0.00012 -0.01248 -0.00419 -0.01667 1.55938 D80 -0.57833 -0.00006 -0.01084 -0.00546 -0.01630 -0.59463 D81 -2.65875 -0.00004 -0.01137 -0.00521 -0.01659 -2.67535 D82 -2.63597 -0.00011 -0.01189 -0.00361 -0.01548 -2.65146 D83 1.49283 -0.00005 -0.01025 -0.00487 -0.01511 1.47772 D84 -0.58759 -0.00003 -0.01078 -0.00463 -0.01540 -0.60300 D85 2.79912 0.00008 0.00616 0.00682 0.01294 2.81207 D86 -1.49354 0.00004 0.00634 0.00727 0.01365 -1.47989 D87 0.67459 0.00009 0.00669 0.00709 0.01379 0.68838 D88 1.40059 0.00009 0.00440 0.00248 0.00687 1.40746 D89 -0.67982 0.00005 0.00487 0.00133 0.00620 -0.67362 D90 -2.76229 0.00004 0.00492 0.00113 0.00605 -2.75624 D91 1.19798 -0.00007 -0.00171 -0.00466 -0.00636 1.19162 D92 -2.94840 -0.00002 -0.00222 -0.00329 -0.00551 -2.95391 D93 -0.87648 -0.00004 -0.00247 -0.00326 -0.00573 -0.88220 D94 1.02198 0.00005 0.00075 0.00384 0.00459 1.02657 D95 3.09664 0.00005 0.00074 0.00389 0.00463 3.10126 D96 -1.09763 0.00004 0.00070 0.00384 0.00454 -1.09309 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.056984 0.001800 NO RMS Displacement 0.012850 0.001200 NO Predicted change in Energy=-1.303827D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235566 -0.983645 1.594415 2 6 0 1.665892 -0.342180 0.299828 3 6 0 0.235786 -0.840539 0.454708 4 6 0 -0.159079 -2.225736 -0.023587 5 6 0 1.612463 1.181096 0.233752 6 6 0 0.211133 1.555298 0.772669 7 6 0 0.985276 -3.140044 0.472266 8 6 0 1.506112 -2.474964 1.770516 9 6 0 -0.692846 0.353379 0.419652 10 8 0 -1.221717 0.423481 -0.920098 11 6 0 -2.391574 1.178505 -1.079952 12 8 0 -2.190474 2.569605 -1.164401 13 6 0 -1.526593 2.968042 -2.355712 14 1 0 1.172866 -0.370876 2.491218 15 1 0 2.380806 -0.859184 -0.336345 16 1 0 -1.112596 -2.510961 0.441606 17 1 0 -0.301405 -2.278137 -1.107396 18 1 0 1.713876 1.495836 -0.811375 19 1 0 2.415668 1.667261 0.799802 20 1 0 0.236919 1.672813 1.861951 21 1 0 -0.185544 2.482440 0.357478 22 1 0 1.782890 -3.173289 -0.277816 23 1 0 0.661986 -4.172921 0.632749 24 1 0 2.562632 -2.701951 1.956332 25 1 0 0.942477 -2.838323 2.638872 26 1 0 -1.540468 0.259303 1.116878 27 1 0 -3.072911 1.036942 -0.230259 28 1 0 -2.856324 0.805855 -2.004695 29 1 0 -2.092018 2.659988 -3.248321 30 1 0 -1.461490 4.057885 -2.335698 31 1 0 -0.517205 2.544719 -2.419236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507519 0.000000 3 C 1.522817 1.522351 0.000000 4 C 2.470982 2.642518 1.517714 0.000000 5 C 2.584485 1.525644 2.455824 3.848518 0.000000 6 C 2.858489 2.437278 2.416969 3.881662 1.547316 7 C 2.443751 2.884617 2.418629 1.546408 4.372929 8 C 1.525857 2.595616 2.452840 2.460443 3.967333 9 C 2.624209 2.462073 1.512952 2.670805 2.456445 10 O 3.786953 3.226877 2.368997 2.991869 3.152448 11 C 4.998328 4.547450 3.651676 4.205805 4.214041 12 O 5.654592 5.049160 4.487464 5.331353 4.283121 13 C 6.232885 5.310501 5.050715 5.855274 4.444341 14 H 1.087968 2.246350 2.290432 3.396885 2.774530 15 H 2.248310 1.087709 2.286312 2.901086 2.253465 16 H 3.029114 3.527564 2.146769 1.098614 4.593522 17 H 3.367161 3.098139 2.189847 1.094370 4.174670 18 H 3.487755 2.148343 3.040784 4.240126 1.096191 19 H 3.008547 2.202270 3.340664 4.739485 1.096316 20 H 2.850551 2.922736 2.880498 4.348649 2.187450 21 H 3.945037 3.377812 3.350994 4.723646 2.222979 22 H 2.932465 2.891806 2.893414 2.175714 4.387644 23 H 3.380130 3.974071 3.364241 2.212793 5.452349 24 H 2.201059 3.019382 3.336757 3.399201 4.352948 25 H 2.148633 3.496454 3.043211 2.945739 4.731725 26 H 3.078851 3.363048 2.191620 3.063383 3.401556 27 H 5.096586 4.963791 3.865435 4.379292 4.710501 28 H 5.735806 5.203772 4.280236 4.515580 5.012136 29 H 6.913824 5.976977 5.602211 6.164856 5.294821 30 H 6.938077 6.007252 5.887415 6.820998 4.932258 31 H 5.624140 4.526964 4.504056 5.350199 3.665146 6 7 8 9 10 6 C 0.000000 7 C 4.768205 0.000000 8 C 4.349216 1.548888 0.000000 9 C 1.544800 3.875934 3.828808 0.000000 10 O 2.489885 4.416809 4.804314 1.442064 0.000000 11 C 3.216872 5.697575 6.055160 2.411498 1.401492 12 O 3.247888 6.735293 6.908413 3.108661 2.367283 13 C 3.847376 7.184404 7.473244 3.903106 2.937470 14 H 2.754720 3.432150 2.248923 2.880419 4.242889 15 H 3.430323 2.793506 2.795479 3.389568 3.868354 16 H 4.289094 2.190378 2.936823 2.895016 3.236833 17 H 4.300299 2.212185 3.404150 3.067569 2.860209 18 H 2.184255 4.865180 4.740948 2.934782 3.127215 19 H 2.207544 5.026279 4.350588 3.396124 4.211368 20 H 1.095905 5.065062 4.338579 2.164623 3.380569 21 H 1.090564 5.744243 5.425333 2.189548 2.635369 22 H 5.092492 1.095406 2.181725 4.364987 4.730427 23 H 5.747638 1.094124 2.211361 4.729521 5.204477 24 H 5.005474 2.209621 1.096488 4.721712 5.688890 25 H 4.829232 2.187933 1.097159 4.217367 5.290498 26 H 2.205943 4.283745 4.145493 1.101561 2.068290 27 H 3.472679 5.865973 6.107703 2.560147 2.068607 28 H 4.205319 6.038489 6.636779 3.280675 1.998625 29 H 4.763738 7.546713 8.031375 4.553257 3.343652 30 H 4.326956 8.104412 8.267150 4.680398 3.907724 31 H 3.420189 6.552462 6.844345 3.590558 2.691358 11 12 13 14 15 11 C 0.000000 12 O 1.408096 0.000000 13 C 2.361821 1.420814 0.000000 14 H 5.278169 5.772524 6.475197 0.000000 15 H 5.242207 5.773983 5.830375 3.113307 0.000000 16 H 4.190833 5.436289 6.165700 3.742221 3.941755 17 H 4.039547 5.203118 5.530079 4.331414 3.130847 18 H 4.126446 4.064672 3.879820 3.832026 2.493305 19 H 5.184780 5.088110 5.214472 2.925653 2.770374 20 H 3.975941 3.981869 4.751449 2.334231 3.979920 21 H 2.938200 2.518622 3.065227 3.813074 4.270128 22 H 6.083394 7.039495 7.279168 3.986627 2.390819 23 H 6.394946 7.538431 8.044509 4.262682 3.856727 24 H 6.987211 7.753728 8.213666 2.766128 2.947070 25 H 6.409404 7.316144 8.047115 2.482575 3.851974 26 H 2.528908 3.311229 4.404127 3.106142 4.328886 27 H 1.098289 2.000093 3.261564 5.235934 5.774909 28 H 1.100005 2.064041 2.562509 6.150797 5.743107 29 H 2.643170 2.088201 1.100615 7.265528 6.392990 30 H 3.276092 2.029367 1.091968 7.060656 6.552725 31 H 2.678336 2.091665 1.096405 5.955635 4.931881 16 17 18 19 20 16 H 0.000000 17 H 1.763986 0.000000 18 H 5.060962 4.288574 0.000000 19 H 5.480374 5.156168 1.765727 0.000000 20 H 4.619798 4.971602 3.059313 2.423868 0.000000 21 H 5.079425 4.982206 2.438729 2.761607 1.759946 22 H 3.056155 2.415323 4.700020 4.999260 5.518454 23 H 2.438809 2.747077 5.943634 6.100085 5.988675 24 H 3.979720 4.215300 5.099216 4.522077 4.955442 25 H 3.026297 3.986926 5.593228 5.084561 4.631605 26 H 2.883302 3.594618 3.979689 4.211163 2.390031 27 H 4.108753 4.409123 4.843719 5.619861 3.966945 28 H 4.475069 4.104116 4.773554 6.033335 5.026999 29 H 6.427560 5.672295 4.666774 6.139384 5.702047 30 H 7.140369 6.557415 4.355525 5.529809 5.117950 31 H 5.839419 5.002743 2.943313 4.442283 4.433676 21 22 23 24 25 21 H 0.000000 22 H 6.022093 0.000000 23 H 6.714754 1.756365 0.000000 24 H 6.081671 2.412794 2.743735 0.000000 25 H 5.898111 3.053779 2.425770 1.763338 0.000000 26 H 2.711981 4.977205 4.972906 5.129243 4.251678 27 H 3.282040 6.427061 6.468146 7.107731 6.274785 28 H 3.940034 6.351221 6.642501 7.573607 7.019518 29 H 4.082640 7.606966 8.326817 8.803667 8.608056 30 H 3.370943 8.188452 9.003721 8.961610 8.836463 31 H 2.797145 6.524702 7.472068 7.493900 7.529427 26 27 28 29 30 26 H 0.000000 27 H 2.183548 0.000000 28 H 3.431387 1.802481 0.000000 29 H 5.012230 3.564425 2.359783 0.000000 30 H 5.133783 4.019409 3.553987 1.784534 0.000000 31 H 4.332931 3.687364 2.943972 1.783453 1.785588 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.152632 0.773410 -0.525849 2 6 0 -1.334428 1.061161 0.707178 3 6 0 -1.058545 -0.197780 -0.103075 4 6 0 -1.700521 -1.519980 0.275221 5 6 0 -0.132011 1.984639 0.536966 6 6 0 0.623366 1.433621 -0.695905 7 6 0 -3.174142 -1.156501 0.571366 8 6 0 -3.486670 0.056538 -0.339632 9 6 0 0.321478 -0.081307 -0.712169 10 8 0 1.209516 -0.839520 0.134028 11 6 0 2.432984 -1.213479 -0.438215 12 8 0 3.416001 -0.205320 -0.443243 13 6 0 3.890060 0.120919 0.855813 14 1 0 -2.041125 1.418246 -1.395002 15 1 0 -1.811765 1.013973 1.683413 16 1 0 -1.635114 -2.210737 -0.576559 17 1 0 -1.207510 -2.006380 1.122570 18 1 0 0.498881 1.916004 1.430778 19 1 0 -0.409410 3.038140 0.414113 20 1 0 0.235522 1.883250 -1.617002 21 1 0 1.697376 1.621474 -0.672615 22 1 0 -3.280066 -0.871910 1.623840 23 1 0 -3.858374 -1.993315 0.402027 24 1 0 -4.266564 0.701067 0.083016 25 1 0 -3.847175 -0.283375 -1.318536 26 1 0 0.379056 -0.499812 -1.729507 27 1 0 2.306529 -1.497848 -1.491488 28 1 0 2.778767 -2.077153 0.148736 29 1 0 4.321321 -0.760182 1.354841 30 1 0 4.669892 0.875032 0.731033 31 1 0 3.091981 0.524805 1.489887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7823116 0.4721676 0.4175081 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 285 basis functions, 490 primitive gaussians, 285 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 868.3716621225 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 285 RedAO= T NBF= 285 NBsUse= 285 1.00D-06 NBFU= 285 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) = -580.436718698 A.U. after 10 cycles Convg = 0.3221D-08 -V/T = 2.0094 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 -0.000014741 0.000055731 0.000112159 2 6 0.000027320 0.000123890 0.000034576 3 6 -0.000117346 0.000031515 -0.000078918 4 6 0.000166985 -0.000052443 -0.000168592 5 6 -0.000002948 -0.000078032 -0.000035656 6 6 0.000039279 0.000033947 0.000094310 7 6 -0.000165523 -0.000027957 0.000223218 8 6 0.000217444 -0.000078814 -0.000238659 9 6 -0.000047822 -0.000044135 -0.000192201 10 8 0.000038742 -0.000062844 0.000128827 11 6 0.000038245 0.000022862 -0.000076756 12 8 -0.000047462 0.000035871 -0.000042172 13 6 0.000036735 -0.000027141 0.000009905 14 1 0.000025735 -0.000011615 -0.000021207 15 1 -0.000007538 0.000029233 -0.000004141 16 1 0.000005302 0.000008438 0.000116575 17 1 -0.000047738 -0.000000400 -0.000002270 18 1 0.000020420 0.000017257 0.000003978 19 1 0.000000592 0.000021431 0.000027387 20 1 0.000015637 -0.000042015 -0.000017904 21 1 -0.000020847 0.000006000 -0.000007626 22 1 -0.000004093 0.000068215 0.000008270 23 1 0.000032648 -0.000001783 -0.000005602 24 1 0.000000780 -0.000011121 0.000065055 25 1 -0.000114329 0.000014070 -0.000009302 26 1 0.000015939 -0.000004680 0.000056252 27 1 0.000018163 0.000000241 0.000033925 28 1 -0.000057807 -0.000029425 -0.000021986 29 1 -0.000033801 -0.000012504 -0.000003406 30 1 -0.000003839 0.000036240 0.000014022 31 1 -0.000014130 -0.000020033 -0.000002061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238659 RMS 0.000070239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000112839 RMS 0.000029501 Search for a local minimum. Step number 18 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 16 17 18 DE= -2.10D-05 DEPred=-1.30D-05 R= 1.61D+00 SS= 1.41D+00 RLast= 7.92D-02 DXNew= 3.7528D+00 2.3758D-01 Trust test= 1.61D+00 RLast= 7.92D-02 DXMaxT set to 2.23D+00 Eigenvalues --- 0.00333 0.00371 0.00532 0.01134 0.01211 Eigenvalues --- 0.01435 0.01621 0.01914 0.02008 0.02062 Eigenvalues --- 0.02467 0.02952 0.03294 0.03368 0.03914 Eigenvalues --- 0.04920 0.04971 0.05142 0.05300 0.05533 Eigenvalues --- 0.05670 0.05855 0.06224 0.06558 0.06784 Eigenvalues --- 0.06891 0.07221 0.07239 0.07274 0.07497 Eigenvalues --- 0.07758 0.07839 0.08011 0.08907 0.09634 Eigenvalues --- 0.09807 0.10128 0.10265 0.10568 0.10935 Eigenvalues --- 0.11501 0.12678 0.13858 0.14607 0.14845 Eigenvalues --- 0.15136 0.16000 0.16066 0.16462 0.19006 Eigenvalues --- 0.19820 0.22459 0.22932 0.25217 0.25515 Eigenvalues --- 0.26448 0.28170 0.28619 0.28712 0.29514 Eigenvalues --- 0.30206 0.30931 0.31240 0.31762 0.31984 Eigenvalues --- 0.31997 0.32237 0.32345 0.32359 0.32364 Eigenvalues --- 0.32389 0.32398 0.32429 0.32437 0.32450 Eigenvalues --- 0.32502 0.32563 0.32595 0.33409 0.34080 Eigenvalues --- 0.34257 0.34370 0.39260 0.41296 0.44529 Eigenvalues --- 0.45340 0.483211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.39445921D-07. DIIS coeffs: 1.26875 -0.41385 0.13478 -0.25583 0.26614 Iteration 1 RMS(Cart)= 0.00348437 RMS(Int)= 0.00004502 Iteration 2 RMS(Cart)= 0.00000721 RMS(Int)= 0.00004473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004473 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84880 0.00003 0.00016 -0.00013 0.00001 2.84880 R2 2.87771 0.00003 0.00015 0.00018 0.00033 2.87803 R3 2.88345 0.00006 0.00014 0.00006 0.00020 2.88365 R4 2.05596 -0.00003 0.00001 -0.00005 -0.00004 2.05592 R5 2.87683 0.00008 -0.00009 0.00032 0.00026 2.87709 R6 2.88305 -0.00007 -0.00022 -0.00011 -0.00034 2.88271 R7 2.05547 -0.00002 -0.00012 0.00010 -0.00002 2.05545 R8 2.86806 0.00002 0.00012 -0.00002 0.00010 2.86816 R9 2.85907 -0.00005 -0.00011 0.00017 0.00007 2.85913 R10 2.92229 -0.00005 -0.00008 -0.00010 -0.00020 2.92209 R11 2.07608 0.00005 -0.00004 0.00016 0.00012 2.07620 R12 2.06806 0.00001 0.00000 -0.00002 -0.00002 2.06804 R13 2.92400 -0.00001 0.00020 0.00007 0.00027 2.92427 R14 2.07150 0.00000 0.00005 -0.00013 -0.00008 2.07143 R15 2.07174 0.00002 -0.00007 0.00013 0.00006 2.07180 R16 2.91925 0.00005 0.00012 0.00039 0.00052 2.91977 R17 2.07096 -0.00002 -0.00014 0.00001 -0.00013 2.07083 R18 2.06087 0.00001 0.00001 0.00007 0.00007 2.06094 R19 2.92697 -0.00011 -0.00016 -0.00029 -0.00046 2.92652 R20 2.07002 -0.00001 -0.00004 0.00004 0.00000 2.07002 R21 2.06759 -0.00001 -0.00001 -0.00009 -0.00011 2.06749 R22 2.07206 0.00001 -0.00001 -0.00001 -0.00002 2.07204 R23 2.07333 0.00005 -0.00001 0.00015 0.00014 2.07347 R24 2.72511 -0.00005 -0.00006 -0.00029 -0.00035 2.72476 R25 2.08165 0.00002 -0.00004 0.00012 0.00007 2.08172 R26 2.64844 0.00006 0.00000 0.00017 0.00016 2.64860 R27 2.66092 0.00003 -0.00004 0.00004 -0.00001 2.66091 R28 2.07547 0.00001 0.00003 -0.00008 -0.00006 2.07541 R29 2.07871 0.00005 -0.00002 0.00014 0.00012 2.07883 R30 2.68495 -0.00002 -0.00004 0.00002 -0.00002 2.68493 R31 2.07986 0.00002 -0.00001 0.00004 0.00004 2.07990 R32 2.06352 0.00004 0.00002 0.00002 0.00004 2.06356 R33 2.07190 0.00000 -0.00003 -0.00002 -0.00005 2.07186 A1 2.05373 0.00003 -0.00003 0.00023 0.00017 2.05390 A2 2.07677 -0.00003 -0.00023 0.00013 -0.00006 2.07670 A3 1.86987 -0.00004 -0.00007 -0.00010 -0.00016 1.86971 A4 2.12486 0.00002 -0.00005 0.00013 0.00010 2.12497 A5 2.05506 0.00001 0.00028 -0.00031 -0.00006 2.05501 A6 2.03985 0.00002 0.00019 -0.00016 0.00005 2.03990 A7 2.08017 -0.00001 -0.00017 0.00007 -0.00009 2.08008 A8 1.87377 0.00004 0.00017 0.00015 0.00039 1.87416 A9 2.11922 -0.00002 -0.00032 0.00009 -0.00025 2.11897 A10 2.06265 -0.00001 0.00005 -0.00007 -0.00007 2.06259 A11 1.89748 -0.00001 -0.00016 -0.00017 -0.00029 1.89719 A12 2.08802 0.00001 -0.00019 -0.00002 -0.00016 2.08786 A13 2.10729 0.00004 -0.00008 0.00046 0.00037 2.10765 A14 1.89221 -0.00002 0.00021 -0.00004 0.00027 1.89248 A15 2.15704 -0.00001 0.00009 -0.00008 -0.00008 2.15696 A16 1.81939 0.00002 0.00001 -0.00003 0.00009 1.81948 A17 1.90638 -0.00005 -0.00003 -0.00066 -0.00072 1.90567 A18 1.97104 0.00001 0.00027 0.00018 0.00042 1.97145 A19 1.93157 -0.00004 -0.00058 0.00000 -0.00060 1.93097 A20 1.96653 0.00003 0.00022 0.00043 0.00062 1.96715 A21 1.86925 0.00002 0.00006 0.00003 0.00011 1.86936 A22 1.83185 -0.00003 -0.00009 0.00019 0.00033 1.83218 A23 1.90152 0.00002 0.00025 0.00003 0.00024 1.90176 A24 1.97659 0.00001 -0.00004 -0.00005 -0.00018 1.97640 A25 1.92454 0.00001 0.00032 -0.00002 0.00026 1.92480 A26 1.95675 0.00000 -0.00037 0.00008 -0.00037 1.95638 A27 1.87252 -0.00001 -0.00004 -0.00023 -0.00024 1.87228 A28 1.83611 0.00003 0.00032 0.00016 0.00074 1.83685 A29 1.92923 -0.00001 0.00039 -0.00052 -0.00016 1.92907 A30 1.98495 -0.00001 -0.00053 0.00036 -0.00027 1.98469 A31 1.90111 -0.00002 0.00044 -0.00049 -0.00008 1.90103 A32 1.94078 -0.00001 -0.00044 0.00018 -0.00037 1.94042 A33 1.87110 0.00002 -0.00017 0.00026 0.00013 1.87123 A34 1.83768 0.00003 -0.00012 -0.00013 -0.00014 1.83753 A35 1.91475 -0.00003 -0.00047 0.00011 -0.00039 1.91437 A36 1.96766 0.00001 0.00039 0.00000 0.00035 1.96801 A37 1.91998 -0.00002 -0.00049 0.00027 -0.00024 1.91974 A38 1.96251 -0.00001 0.00037 -0.00012 0.00020 1.96271 A39 1.86182 0.00002 0.00027 -0.00010 0.00018 1.86201 A40 1.83725 0.00003 -0.00004 0.00001 0.00010 1.83735 A41 1.97439 0.00001 0.00045 0.00019 0.00060 1.97499 A42 1.90069 -0.00004 -0.00020 -0.00067 -0.00091 1.89978 A43 1.95752 0.00003 0.00022 0.00060 0.00078 1.95830 A44 1.92670 -0.00006 -0.00066 -0.00012 -0.00081 1.92589 A45 1.86744 0.00002 0.00018 -0.00006 0.00014 1.86759 A46 1.82297 -0.00002 -0.00002 0.00009 0.00028 1.82325 A47 1.85979 -0.00002 0.00048 -0.00025 0.00017 1.85996 A48 1.97168 0.00000 -0.00041 -0.00011 -0.00059 1.97109 A49 1.97045 0.00007 0.00031 0.00056 0.00083 1.97127 A50 1.95205 -0.00003 -0.00060 -0.00003 -0.00071 1.95134 A51 1.88597 0.00000 0.00027 -0.00025 0.00007 1.88605 A52 2.02449 0.00008 -0.00012 0.00018 0.00005 2.02454 A53 2.00408 0.00003 0.00001 -0.00005 -0.00004 2.00404 A54 1.93922 -0.00005 0.00009 -0.00065 -0.00055 1.93867 A55 1.84009 0.00003 -0.00005 0.00054 0.00049 1.84058 A56 1.83624 -0.00001 0.00003 -0.00029 -0.00026 1.83598 A57 1.92261 -0.00001 -0.00011 0.00042 0.00031 1.92293 A58 1.92263 0.00000 0.00003 0.00003 0.00005 1.92268 A59 1.97584 -0.00001 -0.00007 0.00008 0.00001 1.97585 A60 1.94064 -0.00003 -0.00002 -0.00015 -0.00017 1.94047 A61 1.86750 -0.00001 0.00003 -0.00008 -0.00005 1.86745 A62 1.95032 0.00000 -0.00011 0.00020 0.00009 1.95041 A63 1.90164 0.00002 0.00003 0.00002 0.00005 1.90169 A64 1.89432 0.00001 0.00002 0.00001 0.00003 1.89435 A65 1.90871 0.00002 0.00006 0.00000 0.00005 1.90877 D1 -2.96099 -0.00002 0.00001 0.00009 0.00022 -2.96078 D2 -0.29397 -0.00003 0.00019 -0.00027 -0.00003 -0.29401 D3 -0.28954 -0.00001 0.00013 0.00013 0.00033 -0.28921 D4 2.37748 -0.00002 0.00031 -0.00024 0.00007 2.37756 D5 0.04695 0.00000 0.00001 0.00028 0.00028 0.04723 D6 2.66247 -0.00002 -0.00038 -0.00020 -0.00065 2.66182 D7 -2.39281 0.00002 -0.00032 0.00077 0.00046 -2.39235 D8 0.22271 0.00000 -0.00071 0.00029 -0.00047 0.22224 D9 -0.85079 -0.00004 0.00010 0.00006 0.00016 -0.85063 D10 1.29243 0.00002 0.00063 0.00093 0.00156 1.29399 D11 -2.91681 0.00003 0.00100 0.00053 0.00150 -2.91531 D12 0.28264 -0.00003 -0.00004 0.00018 0.00015 0.28279 D13 2.42586 0.00003 0.00048 0.00105 0.00155 2.42741 D14 -1.78338 0.00003 0.00085 0.00064 0.00149 -1.78189 D15 2.75503 -0.00004 0.00013 -0.00009 0.00006 2.75509 D16 -1.38494 0.00002 0.00065 0.00078 0.00145 -1.38348 D17 0.68901 0.00003 0.00102 0.00038 0.00140 0.69041 D18 2.68414 0.00004 0.00000 0.00081 0.00076 2.68490 D19 0.04499 0.00002 -0.00045 0.00024 -0.00021 0.04478 D20 0.23323 0.00003 0.00008 0.00062 0.00066 0.23388 D21 -2.40593 0.00001 -0.00038 0.00005 -0.00031 -2.40624 D22 -0.84593 -0.00001 -0.00117 -0.00078 -0.00196 -0.84790 D23 -2.90696 -0.00002 -0.00164 -0.00088 -0.00256 -2.90952 D24 1.29395 -0.00002 -0.00172 -0.00058 -0.00231 1.29164 D25 0.28835 -0.00001 -0.00103 -0.00070 -0.00171 0.28663 D26 -1.77268 -0.00001 -0.00150 -0.00080 -0.00231 -1.77499 D27 2.42822 -0.00002 -0.00159 -0.00050 -0.00205 2.42617 D28 2.76534 0.00000 -0.00128 -0.00045 -0.00171 2.76363 D29 0.70431 -0.00001 -0.00175 -0.00055 -0.00230 0.70201 D30 -1.37797 -0.00001 -0.00183 -0.00025 -0.00205 -1.38002 D31 -0.35631 0.00003 0.00003 -0.00060 -0.00058 -0.35689 D32 1.70859 -0.00003 -0.00065 -0.00093 -0.00157 1.70702 D33 -2.49664 -0.00002 -0.00041 -0.00122 -0.00165 -2.49828 D34 0.77572 0.00002 0.00000 -0.00082 -0.00082 0.77490 D35 2.84062 -0.00004 -0.00067 -0.00114 -0.00181 2.83881 D36 -1.36461 -0.00004 -0.00044 -0.00143 -0.00189 -1.36649 D37 -2.94643 0.00005 0.00054 -0.00012 0.00043 -2.94600 D38 -0.88153 -0.00001 -0.00014 -0.00044 -0.00056 -0.88209 D39 1.19643 -0.00001 0.00010 -0.00073 -0.00064 1.19579 D40 0.76794 -0.00003 0.00189 0.00017 0.00208 0.77001 D41 2.85748 0.00003 0.00248 0.00074 0.00324 2.86072 D42 -1.35737 0.00002 0.00288 0.00021 0.00310 -1.35427 D43 -0.35967 -0.00001 0.00175 0.00036 0.00210 -0.35758 D44 1.72987 0.00005 0.00234 0.00093 0.00326 1.73313 D45 -2.48498 0.00004 0.00275 0.00041 0.00312 -2.48186 D46 -2.98127 -0.00005 0.00135 -0.00041 0.00093 -2.98034 D47 -0.89173 0.00001 0.00194 0.00016 0.00210 -0.88963 D48 1.17661 0.00000 0.00234 -0.00037 0.00195 1.17856 D49 0.52630 -0.00004 -0.00003 0.00073 0.00071 0.52701 D50 -1.53910 -0.00002 0.00084 0.00043 0.00127 -1.53783 D51 2.67196 -0.00003 0.00057 0.00049 0.00107 2.67303 D52 -1.52127 0.00002 0.00027 0.00152 0.00179 -1.51948 D53 2.69651 0.00004 0.00114 0.00122 0.00234 2.69886 D54 0.62439 0.00004 0.00087 0.00128 0.00215 0.62654 D55 2.66958 0.00000 0.00044 0.00118 0.00164 2.67122 D56 0.60417 0.00002 0.00132 0.00088 0.00220 0.60637 D57 -1.46795 0.00002 0.00105 0.00094 0.00201 -1.46595 D58 -0.50902 0.00000 0.00208 0.00092 0.00296 -0.50606 D59 1.54056 -0.00001 0.00303 0.00017 0.00320 1.54376 D60 -2.63696 0.00000 0.00273 0.00037 0.00306 -2.63389 D61 1.53635 0.00001 0.00249 0.00106 0.00356 1.53990 D62 -2.69726 0.00000 0.00345 0.00031 0.00380 -2.69346 D63 -0.59159 0.00001 0.00315 0.00051 0.00366 -0.58793 D64 -2.66168 0.00000 0.00241 0.00081 0.00318 -2.65849 D65 -0.61210 -0.00001 0.00337 0.00006 0.00343 -0.60867 D66 1.49357 0.00000 0.00307 0.00026 0.00329 1.49686 D67 0.53466 0.00002 -0.00234 -0.00079 -0.00311 0.53154 D68 -1.47876 0.00002 -0.00305 -0.00082 -0.00388 -1.48264 D69 2.67285 -0.00001 -0.00320 -0.00089 -0.00405 2.66880 D70 -1.53391 0.00003 -0.00325 -0.00002 -0.00328 -1.53719 D71 2.73586 0.00003 -0.00397 -0.00005 -0.00405 2.73181 D72 0.60428 -0.00001 -0.00411 -0.00012 -0.00422 0.60006 D73 2.69101 0.00002 -0.00305 -0.00014 -0.00317 2.68784 D74 0.67759 0.00002 -0.00377 -0.00017 -0.00394 0.67366 D75 -1.45399 -0.00001 -0.00391 -0.00024 -0.00411 -1.45810 D76 -0.50251 0.00005 0.00005 -0.00055 -0.00052 -0.50302 D77 -2.65652 0.00000 -0.00062 -0.00115 -0.00179 -2.65831 D78 1.54595 -0.00001 -0.00055 -0.00139 -0.00193 1.54402 D79 1.55938 0.00002 -0.00082 -0.00035 -0.00117 1.55821 D80 -0.59463 -0.00003 -0.00149 -0.00096 -0.00244 -0.59708 D81 -2.67535 -0.00004 -0.00141 -0.00120 -0.00259 -2.67793 D82 -2.65146 0.00002 -0.00057 -0.00039 -0.00097 -2.65243 D83 1.47772 -0.00003 -0.00124 -0.00099 -0.00225 1.47547 D84 -0.60300 -0.00004 -0.00116 -0.00123 -0.00239 -0.60539 D85 2.81207 0.00002 -0.00134 0.00307 0.00163 2.81370 D86 -1.47989 0.00002 -0.00092 0.00332 0.00249 -1.47740 D87 0.68838 0.00003 -0.00128 0.00348 0.00220 0.69058 D88 1.40746 0.00003 0.00121 0.00098 0.00219 1.40965 D89 -0.67362 0.00005 0.00109 0.00187 0.00297 -0.67065 D90 -2.75624 0.00006 0.00104 0.00186 0.00291 -2.75334 D91 1.19162 0.00004 0.00006 0.00007 0.00014 1.19176 D92 -2.95391 -0.00001 0.00021 -0.00098 -0.00077 -2.95469 D93 -0.88220 -0.00002 0.00020 -0.00090 -0.00070 -0.88290 D94 1.02657 0.00002 -0.00014 0.00239 0.00225 1.02882 D95 3.10126 0.00002 -0.00010 0.00228 0.00218 3.10345 D96 -1.09309 0.00003 -0.00007 0.00235 0.00227 -1.09082 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.014116 0.001800 NO RMS Displacement 0.003485 0.001200 NO Predicted change in Energy=-6.541761D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235302 -0.984600 1.594868 2 6 0 1.667049 -0.341427 0.301598 3 6 0 0.236613 -0.839973 0.454165 4 6 0 -0.158107 -2.224777 -0.025557 5 6 0 1.614371 1.181787 0.237644 6 6 0 0.211628 1.556239 0.773112 7 6 0 0.985823 -3.139630 0.469944 8 6 0 1.505213 -2.476328 1.769394 9 6 0 -0.692229 0.353855 0.420163 10 8 0 -1.223242 0.423655 -0.918556 11 6 0 -2.392352 1.180279 -1.077074 12 8 0 -2.189097 2.570797 -1.165779 13 6 0 -1.528105 2.964959 -2.360101 14 1 0 1.171803 -0.373009 2.492391 15 1 0 2.382476 -0.857770 -0.334518 16 1 0 -1.111426 -2.510110 0.440121 17 1 0 -0.301057 -2.276407 -1.109311 18 1 0 1.719460 1.498310 -0.806539 19 1 0 2.416034 1.666653 0.807050 20 1 0 0.235265 1.675393 1.862193 21 1 0 -0.184298 2.482704 0.355599 22 1 0 1.784134 -3.170995 -0.279476 23 1 0 0.662952 -4.172892 0.628394 24 1 0 2.561072 -2.704388 1.957571 25 1 0 0.938976 -2.840027 2.636007 26 1 0 -1.538646 0.259253 1.118843 27 1 0 -3.070727 1.042351 -0.224457 28 1 0 -2.861191 0.805787 -1.999079 29 1 0 -2.098013 2.657481 -3.250076 30 1 0 -1.459071 4.054614 -2.342026 31 1 0 -0.520509 2.537918 -2.426706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507522 0.000000 3 C 1.522990 1.522488 0.000000 4 C 2.470911 2.642959 1.517767 0.000000 5 C 2.584373 1.525466 2.456138 3.849108 0.000000 6 C 2.859904 2.437562 2.417475 3.882094 1.547459 7 C 2.443736 2.884849 2.418674 1.546304 4.373063 8 C 1.525964 2.595847 2.452923 2.460033 3.967365 9 C 2.624265 2.462451 1.512987 2.670823 2.457476 10 O 3.787468 3.229227 2.369029 2.991011 3.156519 11 C 4.998584 4.549182 3.652064 4.206179 4.216908 12 O 5.655841 5.050159 4.487945 5.331281 4.285478 13 C 6.235158 5.312799 5.050923 5.853233 4.450071 14 H 1.087945 2.246294 2.290633 3.396729 2.774372 15 H 2.248249 1.087700 2.286278 2.901504 2.253252 16 H 3.027830 3.527364 2.146337 1.098676 4.593590 17 H 3.367751 3.099718 2.190180 1.094359 4.176393 18 H 3.487980 2.148336 3.042331 4.242236 1.096152 19 H 3.007312 2.202009 3.340296 4.739479 1.096349 20 H 2.854312 2.924555 2.882639 4.350823 2.187405 21 H 3.946296 3.377295 3.350682 4.722959 2.222951 22 H 2.931673 2.890989 2.892527 2.175340 4.386678 23 H 3.380364 3.974309 3.364590 2.212904 5.452566 24 H 2.201565 3.020779 3.337571 3.399523 4.353935 25 H 2.148113 3.496077 3.042032 2.943815 4.731098 26 H 3.077102 3.362318 2.191265 3.063649 3.401337 27 H 5.095130 4.963677 3.865510 4.381442 4.709896 28 H 5.736131 5.207127 4.280576 4.515061 5.017466 29 H 6.917313 5.981933 5.603933 6.164186 5.303175 30 H 6.939197 6.007208 5.886511 6.818305 4.934965 31 H 5.627083 4.529865 4.503643 5.346037 3.673631 6 7 8 9 10 6 C 0.000000 7 C 4.768907 0.000000 8 C 4.350579 1.548646 0.000000 9 C 1.545075 3.875922 3.828722 0.000000 10 O 2.490650 4.416436 4.804107 1.441879 0.000000 11 C 3.216402 5.697978 6.055095 2.411455 1.401580 12 O 3.248401 6.735332 6.909172 3.109769 2.367323 13 C 3.850737 7.182965 7.474045 3.904666 2.937553 14 H 2.756783 3.432065 2.248964 2.880464 4.243285 15 H 3.430286 2.793687 2.795670 3.389895 3.870963 16 H 4.289119 2.189895 2.935117 2.894549 3.235039 17 H 4.300643 2.212524 3.404339 3.067667 2.859571 18 H 2.184539 4.866017 4.741211 2.937826 3.134793 19 H 2.207431 5.025883 4.349712 3.396236 4.215103 20 H 1.095835 5.068149 4.342599 2.164753 3.380333 21 H 1.090602 5.743945 5.426350 2.189558 2.634873 22 H 5.091901 1.095406 2.181337 4.364222 4.730142 23 H 5.748702 1.094067 2.211247 4.729832 5.203751 24 H 5.007571 2.209950 1.096476 4.722334 5.690148 25 H 4.829758 2.187186 1.097232 4.215646 5.287884 26 H 2.205710 4.283273 4.143875 1.101601 2.068212 27 H 3.468872 5.867432 6.107026 2.558674 2.068274 28 H 4.206000 6.038370 6.636201 3.280453 1.999108 29 H 4.767936 7.546860 8.033325 4.555609 3.345323 30 H 4.328648 8.101965 8.267041 4.681170 3.907140 31 H 3.426157 6.549364 6.844960 3.592253 2.690438 11 12 13 14 15 11 C 0.000000 12 O 1.408092 0.000000 13 C 2.361813 1.420802 0.000000 14 H 5.277971 5.774413 6.479058 0.000000 15 H 5.244427 5.774543 5.831713 3.113220 0.000000 16 H 4.190658 5.436534 6.163702 3.740608 3.941782 17 H 4.040202 5.202237 5.526485 4.331800 3.132760 18 H 4.132957 4.068919 3.887324 3.832062 2.492691 19 H 5.187201 5.090851 5.222324 2.923817 2.770742 20 H 3.973512 3.980941 4.753968 2.338846 3.981579 21 H 2.936727 2.518247 3.068127 3.815755 4.268883 22 H 6.083813 7.038486 7.276665 3.985840 2.389991 23 H 6.395306 7.538607 8.042434 4.262925 3.856683 24 H 6.988284 7.755450 8.216151 2.766121 2.948825 25 H 6.406838 7.315425 8.046455 2.482138 3.851890 26 H 2.529655 3.314487 4.407267 3.103694 4.328417 27 H 1.098259 1.999877 3.261454 5.232930 5.775811 28 H 1.100067 2.064307 2.563099 6.150439 5.747541 29 H 2.643992 2.088086 1.100634 7.269903 6.397831 30 H 3.276113 2.029336 1.091990 7.063775 6.551266 31 H 2.677403 2.091699 1.096380 5.961118 4.933079 16 17 18 19 20 16 H 0.000000 17 H 1.764101 0.000000 18 H 5.063152 4.292162 0.000000 19 H 5.479321 5.157785 1.765566 0.000000 20 H 4.621071 4.973348 3.058811 2.422634 0.000000 21 H 5.078868 4.980836 2.438010 2.762513 1.760003 22 H 3.055955 2.415975 4.699404 4.998267 5.520255 23 H 2.438998 2.746923 5.944559 6.099631 5.992296 24 H 3.978397 4.216718 5.100126 4.522248 4.959934 25 H 3.022402 3.985317 5.592982 5.083005 4.634977 26 H 2.883150 3.595256 3.982162 4.209214 2.388468 27 H 4.111021 4.412277 4.846918 5.617678 3.960357 28 H 4.472867 4.104375 4.783734 6.038589 5.025303 29 H 6.426110 5.670553 4.678424 6.149686 5.704732 30 H 7.138403 6.553046 4.358379 5.534932 5.119269 31 H 5.835277 4.996140 2.953504 4.454163 4.439572 21 22 23 24 25 21 H 0.000000 22 H 6.020163 0.000000 23 H 6.714850 1.756438 0.000000 24 H 6.083527 2.413656 2.743370 0.000000 25 H 5.898599 3.053502 2.425537 1.763481 0.000000 26 H 2.713030 4.976220 4.973076 5.127798 4.248051 27 H 3.277583 6.428451 6.470430 7.107492 6.271589 28 H 3.939837 6.352234 6.641570 7.574783 7.015501 29 H 4.085797 7.607014 8.325830 8.807740 8.607663 30 H 3.372406 8.184248 9.001013 8.962822 8.835582 31 H 2.803089 6.520250 7.467877 7.496652 7.528841 26 27 28 29 30 26 H 0.000000 27 H 2.182881 0.000000 28 H 3.430636 1.802541 0.000000 29 H 5.015161 3.564995 2.361398 0.000000 30 H 5.136994 4.019361 3.555057 1.784597 0.000000 31 H 4.335878 3.686494 2.943117 1.783466 1.785619 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.153686 0.772380 -0.525648 2 6 0 -1.335600 1.061742 0.707084 3 6 0 -1.058286 -0.197454 -0.102541 4 6 0 -1.699025 -1.520326 0.275718 5 6 0 -0.134795 1.986933 0.536390 6 6 0 0.623160 1.435370 -0.694834 7 6 0 -3.172818 -1.158351 0.572303 8 6 0 -3.486823 0.053694 -0.339098 9 6 0 0.321310 -0.079830 -0.712468 10 8 0 1.209969 -0.839895 0.131096 11 6 0 2.433834 -1.210944 -0.442404 12 8 0 3.416825 -0.202752 -0.441663 13 6 0 3.890250 0.116675 0.859303 14 1 0 -2.043148 1.416993 -1.395060 15 1 0 -1.812736 1.014284 1.683393 16 1 0 -1.633760 -2.210034 -0.577002 17 1 0 -1.205017 -2.007283 1.122152 18 1 0 0.495187 1.921653 1.431045 19 1 0 -0.414156 3.039658 0.411053 20 1 0 0.237602 1.885251 -1.616683 21 1 0 1.697212 1.622861 -0.668896 22 1 0 -3.278080 -0.872874 1.624604 23 1 0 -3.856415 -1.995846 0.404139 24 1 0 -4.268415 0.697204 0.081935 25 1 0 -3.845399 -0.287997 -1.318173 26 1 0 0.377432 -0.496391 -1.730728 27 1 0 2.307509 -1.489014 -1.497341 28 1 0 2.779371 -2.078176 0.139542 29 1 0 4.323337 -0.766621 1.352882 30 1 0 4.668561 0.873109 0.738967 31 1 0 3.091434 0.515066 1.495877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7807062 0.4720769 0.4174221 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 285 basis functions, 490 primitive gaussians, 285 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 868.2840335925 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 285 RedAO= T NBF= 285 NBsUse= 285 1.00D-06 NBFU= 285 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -580.436719541 A.U. after 7 cycles Convg = 0.8897D-08 -V/T = 2.0094 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 -0.000005555 0.000038191 -0.000004257 2 6 -0.000007991 -0.000010028 0.000014312 3 6 0.000016764 0.000075856 -0.000004835 4 6 0.000048988 -0.000036681 -0.000048413 5 6 -0.000053695 -0.000010833 -0.000047756 6 6 0.000026518 -0.000033877 0.000034636 7 6 -0.000036880 0.000053565 0.000071148 8 6 0.000029363 -0.000030760 -0.000060421 9 6 0.000014955 -0.000045681 -0.000085989 10 8 0.000032281 -0.000014725 0.000008124 11 6 0.000038657 0.000006102 0.000057663 12 8 -0.000013925 0.000012745 -0.000050108 13 6 -0.000000927 -0.000013259 -0.000019075 14 1 0.000009952 0.000012641 -0.000005839 15 1 0.000012986 0.000030449 -0.000002896 16 1 -0.000001439 0.000010499 0.000054081 17 1 -0.000013224 -0.000005998 0.000001207 18 1 0.000001971 0.000011254 -0.000027295 19 1 -0.000005155 0.000011331 0.000012549 20 1 0.000003343 -0.000037445 0.000022902 21 1 -0.000014371 -0.000003125 0.000025917 22 1 0.000008140 0.000023080 -0.000005495 23 1 0.000010522 -0.000023669 -0.000002185 24 1 0.000001777 0.000003355 0.000023091 25 1 -0.000037586 -0.000002864 0.000006858 26 1 -0.000009543 0.000004196 0.000016812 27 1 -0.000040631 -0.000013340 0.000009833 28 1 0.000004561 -0.000003045 -0.000008966 29 1 -0.000017713 -0.000003499 -0.000005678 30 1 -0.000003626 0.000020507 0.000003723 31 1 0.000001483 -0.000024940 0.000016352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085989 RMS 0.000027922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000071887 RMS 0.000017890 Search for a local minimum. Step number 19 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 16 17 18 19 DE= -8.43D-07 DEPred=-6.54D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.19D-02 DXMaxT set to 2.23D+00 Eigenvalues --- 0.00325 0.00352 0.00453 0.01128 0.01211 Eigenvalues --- 0.01434 0.01623 0.01927 0.02023 0.02066 Eigenvalues --- 0.02481 0.02940 0.03235 0.03405 0.03926 Eigenvalues --- 0.04801 0.04920 0.05059 0.05244 0.05562 Eigenvalues --- 0.05663 0.05842 0.06077 0.06544 0.06576 Eigenvalues --- 0.06794 0.07209 0.07239 0.07259 0.07486 Eigenvalues --- 0.07626 0.07823 0.08451 0.08843 0.09625 Eigenvalues --- 0.09809 0.10125 0.10269 0.10570 0.10950 Eigenvalues --- 0.11537 0.12683 0.13860 0.14581 0.14793 Eigenvalues --- 0.14903 0.16009 0.16102 0.16432 0.19037 Eigenvalues --- 0.19797 0.22377 0.22936 0.25199 0.25548 Eigenvalues --- 0.26299 0.28108 0.28331 0.28710 0.29553 Eigenvalues --- 0.30167 0.30917 0.31248 0.31747 0.31954 Eigenvalues --- 0.32008 0.32256 0.32284 0.32348 0.32362 Eigenvalues --- 0.32372 0.32398 0.32431 0.32439 0.32446 Eigenvalues --- 0.32508 0.32554 0.32642 0.33298 0.33880 Eigenvalues --- 0.34275 0.34365 0.39317 0.41150 0.44501 Eigenvalues --- 0.45349 0.484221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.65139487D-07. DIIS coeffs: 1.13849 0.03898 -0.32443 0.14376 0.00321 Iteration 1 RMS(Cart)= 0.00509890 RMS(Int)= 0.00000898 Iteration 2 RMS(Cart)= 0.00001373 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84880 -0.00001 -0.00003 0.00000 -0.00003 2.84877 R2 2.87803 -0.00002 0.00021 -0.00008 0.00013 2.87817 R3 2.88365 0.00001 0.00017 -0.00003 0.00014 2.88380 R4 2.05592 0.00000 -0.00002 0.00000 -0.00002 2.05590 R5 2.87709 0.00000 0.00018 0.00002 0.00020 2.87729 R6 2.88271 -0.00003 -0.00008 0.00001 -0.00006 2.88265 R7 2.05545 0.00000 -0.00007 0.00008 0.00001 2.05547 R8 2.86816 0.00000 0.00010 -0.00005 0.00005 2.86821 R9 2.85913 -0.00007 -0.00008 0.00003 -0.00005 2.85908 R10 2.92209 -0.00003 -0.00024 -0.00003 -0.00027 2.92182 R11 2.07620 0.00002 0.00005 0.00007 0.00012 2.07632 R12 2.06804 0.00000 0.00000 -0.00002 -0.00002 2.06802 R13 2.92427 -0.00003 -0.00025 0.00003 -0.00022 2.92406 R14 2.07143 0.00003 0.00007 -0.00002 0.00005 2.07147 R15 2.07180 0.00001 0.00001 0.00004 0.00005 2.07185 R16 2.91977 -0.00003 -0.00013 0.00005 -0.00007 2.91970 R17 2.07083 0.00002 0.00000 0.00006 0.00006 2.07089 R18 2.06094 -0.00001 -0.00001 -0.00003 -0.00004 2.06090 R19 2.92652 -0.00004 -0.00032 -0.00008 -0.00040 2.92612 R20 2.07002 0.00001 -0.00001 0.00009 0.00007 2.07009 R21 2.06749 0.00002 0.00000 0.00001 0.00001 2.06750 R22 2.07204 0.00000 0.00000 -0.00002 -0.00002 2.07202 R23 2.07347 0.00003 0.00006 0.00007 0.00014 2.07360 R24 2.72476 -0.00003 0.00001 -0.00016 -0.00015 2.72460 R25 2.08172 0.00002 0.00003 0.00008 0.00011 2.08183 R26 2.64860 0.00001 0.00003 0.00008 0.00010 2.64870 R27 2.66091 0.00001 0.00001 0.00005 0.00006 2.66097 R28 2.07541 0.00003 0.00002 0.00002 0.00004 2.07545 R29 2.07883 0.00000 0.00003 0.00000 0.00003 2.07886 R30 2.68493 0.00000 -0.00003 0.00006 0.00003 2.68496 R31 2.07990 0.00001 0.00001 0.00002 0.00003 2.07993 R32 2.06356 0.00002 0.00003 0.00000 0.00003 2.06359 R33 2.07186 0.00001 0.00000 0.00000 0.00000 2.07186 A1 2.05390 0.00001 0.00009 0.00024 0.00032 2.05422 A2 2.07670 -0.00001 0.00004 0.00004 0.00009 2.07679 A3 1.86971 -0.00001 -0.00035 0.00002 -0.00034 1.86937 A4 2.12497 0.00000 0.00026 -0.00011 0.00016 2.12513 A5 2.05501 0.00001 -0.00005 -0.00016 -0.00021 2.05479 A6 2.03990 -0.00002 0.00023 -0.00032 -0.00009 2.03981 A7 2.08008 0.00002 0.00005 0.00015 0.00019 2.08028 A8 1.87416 0.00000 -0.00016 -0.00007 -0.00022 1.87394 A9 2.11897 0.00001 0.00002 0.00012 0.00014 2.11911 A10 2.06259 0.00000 -0.00014 0.00010 -0.00004 2.06254 A11 1.89719 0.00001 -0.00019 0.00002 -0.00017 1.89701 A12 2.08786 -0.00001 0.00012 -0.00008 0.00005 2.08791 A13 2.10765 0.00002 0.00013 0.00022 0.00035 2.10800 A14 1.89248 0.00000 -0.00030 0.00008 -0.00021 1.89227 A15 2.15696 -0.00001 0.00019 -0.00015 0.00003 2.15699 A16 1.81948 -0.00001 -0.00013 -0.00006 -0.00019 1.81930 A17 1.90567 -0.00002 -0.00034 -0.00023 -0.00058 1.90509 A18 1.97145 0.00001 0.00042 -0.00002 0.00040 1.97185 A19 1.93097 -0.00001 -0.00054 0.00019 -0.00036 1.93061 A20 1.96715 0.00002 0.00042 0.00008 0.00050 1.96765 A21 1.86936 0.00001 0.00013 0.00003 0.00016 1.86953 A22 1.83218 -0.00002 -0.00042 0.00013 -0.00027 1.83191 A23 1.90176 0.00002 -0.00003 0.00009 0.00005 1.90182 A24 1.97640 0.00000 0.00032 -0.00021 0.00010 1.97651 A25 1.92480 0.00001 0.00007 -0.00001 0.00006 1.92486 A26 1.95638 0.00000 0.00002 0.00001 0.00002 1.95640 A27 1.87228 0.00000 0.00004 0.00000 0.00004 1.87232 A28 1.83685 0.00001 -0.00047 0.00001 -0.00043 1.83642 A29 1.92907 0.00001 -0.00009 -0.00007 -0.00016 1.92891 A30 1.98469 -0.00001 0.00029 0.00004 0.00032 1.98501 A31 1.90103 -0.00001 -0.00016 -0.00024 -0.00040 1.90063 A32 1.94042 -0.00001 0.00028 0.00004 0.00031 1.94073 A33 1.87123 0.00001 0.00012 0.00019 0.00031 1.87153 A34 1.83753 0.00001 -0.00043 0.00004 -0.00038 1.83715 A35 1.91437 -0.00001 -0.00043 0.00029 -0.00015 1.91422 A36 1.96801 0.00000 0.00056 -0.00030 0.00026 1.96827 A37 1.91974 0.00000 -0.00031 0.00031 0.00000 1.91974 A38 1.96271 -0.00001 0.00046 -0.00027 0.00019 1.96291 A39 1.86201 0.00000 0.00011 -0.00004 0.00007 1.86207 A40 1.83735 0.00000 -0.00002 -0.00006 -0.00007 1.83728 A41 1.97499 0.00000 0.00046 -0.00015 0.00031 1.97531 A42 1.89978 0.00000 -0.00045 -0.00004 -0.00050 1.89929 A43 1.95830 0.00001 0.00044 0.00011 0.00055 1.95885 A44 1.92589 -0.00001 -0.00058 0.00018 -0.00041 1.92548 A45 1.86759 0.00000 0.00009 -0.00003 0.00006 1.86765 A46 1.82325 -0.00001 -0.00040 -0.00001 -0.00038 1.82286 A47 1.85996 0.00000 -0.00011 -0.00021 -0.00032 1.85964 A48 1.97109 0.00000 0.00018 0.00005 0.00023 1.97132 A49 1.97127 0.00002 0.00027 0.00017 0.00044 1.97172 A50 1.95134 -0.00002 -0.00011 0.00010 -0.00002 1.95132 A51 1.88605 0.00001 0.00016 -0.00011 0.00005 1.88609 A52 2.02454 0.00007 0.00009 0.00018 0.00026 2.02481 A53 2.00404 -0.00001 0.00001 0.00003 0.00004 2.00408 A54 1.93867 0.00003 0.00010 0.00012 0.00022 1.93889 A55 1.84058 -0.00002 -0.00007 -0.00009 -0.00016 1.84042 A56 1.83598 0.00003 0.00006 0.00021 0.00027 1.83625 A57 1.92293 -0.00003 -0.00015 -0.00015 -0.00030 1.92263 A58 1.92268 -0.00001 0.00005 -0.00013 -0.00008 1.92260 A59 1.97585 -0.00004 -0.00011 -0.00004 -0.00015 1.97570 A60 1.94047 0.00000 -0.00004 0.00002 -0.00001 1.94046 A61 1.86745 0.00000 -0.00003 0.00004 0.00001 1.86746 A62 1.95041 -0.00004 -0.00005 -0.00012 -0.00018 1.95023 A63 1.90169 0.00001 0.00005 -0.00001 0.00004 1.90173 A64 1.89435 0.00002 0.00002 0.00005 0.00007 1.89441 A65 1.90877 0.00002 0.00006 0.00001 0.00008 1.90885 D1 -2.96078 -0.00001 -0.00075 -0.00003 -0.00078 -2.96155 D2 -0.29401 -0.00002 -0.00049 -0.00018 -0.00066 -0.29467 D3 -0.28921 0.00000 -0.00060 0.00020 -0.00040 -0.28961 D4 2.37756 -0.00001 -0.00034 0.00006 -0.00028 2.37727 D5 0.04723 0.00000 -0.00003 -0.00002 -0.00006 0.04717 D6 2.66182 -0.00002 0.00023 -0.00043 -0.00021 2.66161 D7 -2.39235 0.00000 0.00020 0.00036 0.00056 -2.39179 D8 0.22224 -0.00002 0.00046 -0.00005 0.00041 0.22265 D9 -0.85063 0.00000 0.00121 -0.00001 0.00120 -0.84942 D10 1.29399 0.00001 0.00202 0.00000 0.00202 1.29601 D11 -2.91531 0.00001 0.00212 -0.00016 0.00196 -2.91335 D12 0.28279 0.00000 0.00110 0.00005 0.00116 0.28395 D13 2.42741 0.00001 0.00192 0.00005 0.00197 2.42938 D14 -1.78189 0.00001 0.00202 -0.00010 0.00191 -1.77997 D15 2.75509 -0.00001 0.00104 -0.00029 0.00075 2.75584 D16 -1.38348 0.00000 0.00185 -0.00029 0.00157 -1.38192 D17 0.69041 0.00001 0.00195 -0.00044 0.00151 0.69191 D18 2.68490 0.00002 0.00003 0.00043 0.00046 2.68535 D19 0.04478 0.00001 -0.00006 0.00021 0.00015 0.04493 D20 0.23388 0.00001 0.00045 0.00021 0.00065 0.23454 D21 -2.40624 0.00001 0.00036 -0.00002 0.00035 -2.40589 D22 -0.84790 0.00002 0.00160 -0.00020 0.00139 -0.84650 D23 -2.90952 0.00001 0.00175 -0.00030 0.00144 -2.90807 D24 1.29164 0.00000 0.00152 -0.00023 0.00129 1.29293 D25 0.28663 0.00000 0.00162 -0.00031 0.00131 0.28795 D26 -1.77499 -0.00001 0.00177 -0.00040 0.00136 -1.77362 D27 2.42617 -0.00002 0.00154 -0.00033 0.00121 2.42738 D28 2.76363 0.00001 0.00128 -0.00008 0.00121 2.76484 D29 0.70201 0.00000 0.00144 -0.00017 0.00126 0.70327 D30 -1.38002 -0.00001 0.00121 -0.00010 0.00111 -1.37891 D31 -0.35689 0.00001 -0.00105 -0.00001 -0.00106 -0.35795 D32 1.70702 -0.00002 -0.00191 0.00007 -0.00184 1.70518 D33 -2.49828 -0.00001 -0.00171 -0.00006 -0.00177 -2.50006 D34 0.77490 0.00002 -0.00123 0.00003 -0.00120 0.77370 D35 2.83881 -0.00001 -0.00210 0.00011 -0.00199 2.83682 D36 -1.36649 -0.00001 -0.00190 -0.00002 -0.00192 -1.36842 D37 -2.94600 0.00003 -0.00128 0.00039 -0.00090 -2.94690 D38 -0.88209 0.00000 -0.00215 0.00046 -0.00168 -0.88377 D39 1.19579 0.00001 -0.00195 0.00033 -0.00162 1.19417 D40 0.77001 -0.00002 -0.00175 0.00003 -0.00171 0.76830 D41 2.86072 0.00000 -0.00168 0.00013 -0.00155 2.85918 D42 -1.35427 0.00001 -0.00145 -0.00011 -0.00157 -1.35584 D43 -0.35758 -0.00002 -0.00151 -0.00001 -0.00153 -0.35910 D44 1.73313 0.00000 -0.00144 0.00008 -0.00136 1.73177 D45 -2.48186 0.00001 -0.00122 -0.00016 -0.00138 -2.48324 D46 -2.98034 -0.00004 -0.00157 -0.00038 -0.00195 -2.98229 D47 -0.88963 -0.00002 -0.00150 -0.00028 -0.00179 -0.89142 D48 1.17856 -0.00001 -0.00128 -0.00052 -0.00181 1.17675 D49 0.52701 -0.00001 0.00170 0.00006 0.00176 0.52877 D50 -1.53783 -0.00001 0.00252 -0.00048 0.00205 -1.53579 D51 2.67303 -0.00001 0.00232 -0.00043 0.00190 2.67493 D52 -1.51948 0.00002 0.00244 0.00027 0.00271 -1.51678 D53 2.69886 0.00002 0.00326 -0.00026 0.00300 2.70185 D54 0.62654 0.00002 0.00306 -0.00021 0.00284 0.62938 D55 2.67122 0.00001 0.00237 0.00004 0.00241 2.67363 D56 0.60637 0.00001 0.00319 -0.00049 0.00270 0.60907 D57 -1.46595 0.00001 0.00299 -0.00044 0.00255 -1.46340 D58 -0.50606 -0.00002 -0.00257 0.00030 -0.00227 -0.50833 D59 1.54376 -0.00003 -0.00306 -0.00001 -0.00306 1.54070 D60 -2.63389 -0.00002 -0.00277 0.00022 -0.00256 -2.63645 D61 1.53990 -0.00001 -0.00280 0.00047 -0.00233 1.53757 D62 -2.69346 -0.00001 -0.00329 0.00016 -0.00313 -2.69659 D63 -0.58793 0.00000 -0.00300 0.00038 -0.00262 -0.59055 D64 -2.65849 0.00000 -0.00269 0.00046 -0.00223 -2.66072 D65 -0.60867 -0.00001 -0.00318 0.00016 -0.00302 -0.61170 D66 1.49686 0.00000 -0.00289 0.00038 -0.00252 1.49434 D67 0.53154 0.00004 0.00255 -0.00021 0.00234 0.53389 D68 -1.48264 0.00003 0.00278 -0.00004 0.00274 -1.47990 D69 2.66880 0.00002 0.00246 -0.00009 0.00237 2.67116 D70 -1.53719 0.00002 0.00298 -0.00002 0.00296 -1.53424 D71 2.73181 0.00002 0.00321 0.00015 0.00335 2.73516 D72 0.60006 0.00000 0.00288 0.00010 0.00298 0.60304 D73 2.68784 0.00003 0.00277 -0.00013 0.00264 2.69048 D74 0.67366 0.00003 0.00300 0.00004 0.00304 0.67669 D75 -1.45810 0.00001 0.00267 -0.00001 0.00267 -1.45543 D76 -0.50302 0.00000 -0.00176 -0.00007 -0.00183 -0.50485 D77 -2.65831 0.00000 -0.00258 0.00009 -0.00249 -2.66080 D78 1.54402 -0.00001 -0.00259 -0.00006 -0.00266 1.54136 D79 1.55821 0.00000 -0.00266 0.00045 -0.00222 1.55599 D80 -0.59708 -0.00001 -0.00349 0.00061 -0.00288 -0.59996 D81 -2.67793 -0.00001 -0.00350 0.00046 -0.00305 -2.68098 D82 -2.65243 0.00000 -0.00244 0.00043 -0.00201 -2.65444 D83 1.47547 -0.00001 -0.00326 0.00059 -0.00267 1.47280 D84 -0.60539 -0.00001 -0.00327 0.00044 -0.00284 -0.60822 D85 2.81370 0.00003 0.00257 0.00347 0.00603 2.81973 D86 -1.47740 0.00003 0.00217 0.00342 0.00560 -1.47180 D87 0.69058 0.00003 0.00233 0.00358 0.00591 0.69649 D88 1.40965 0.00006 0.00135 0.00122 0.00257 1.41223 D89 -0.67065 0.00000 0.00119 0.00084 0.00203 -0.66863 D90 -2.75334 0.00000 0.00112 0.00099 0.00211 -2.75123 D91 1.19176 -0.00004 -0.00095 -0.00095 -0.00190 1.18986 D92 -2.95469 0.00002 -0.00078 -0.00062 -0.00140 -2.95609 D93 -0.88290 0.00001 -0.00076 -0.00074 -0.00150 -0.88440 D94 1.02882 0.00001 0.00057 0.00180 0.00237 1.03119 D95 3.10345 0.00002 0.00059 0.00183 0.00242 3.10587 D96 -1.09082 0.00001 0.00062 0.00180 0.00242 -1.08840 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.026978 0.001800 NO RMS Displacement 0.005099 0.001200 NO Predicted change in Energy=-1.125819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235919 -0.984201 1.593819 2 6 0 1.664625 -0.339444 0.300347 3 6 0 0.235072 -0.840259 0.454829 4 6 0 -0.158729 -2.225453 -0.024599 5 6 0 1.609257 1.183692 0.237635 6 6 0 0.207480 1.555019 0.777463 7 6 0 0.988000 -3.138439 0.467422 8 6 0 1.507462 -2.475871 1.766966 9 6 0 -0.695342 0.352370 0.422936 10 8 0 -1.226773 0.422986 -0.915486 11 6 0 -2.392838 1.184286 -1.074524 12 8 0 -2.183630 2.573625 -1.168234 13 6 0 -1.520786 2.960431 -2.363955 14 1 0 1.173090 -0.373482 2.491971 15 1 0 2.379862 -0.854054 -0.337395 16 1 0 -1.110012 -2.512352 0.444424 17 1 0 -0.305285 -2.276980 -1.107865 18 1 0 1.710731 1.501188 -0.806635 19 1 0 2.411694 1.669589 0.805118 20 1 0 0.233571 1.670250 1.866944 21 1 0 -0.190626 2.482327 0.363966 22 1 0 1.785253 -3.166312 -0.283318 23 1 0 0.668066 -4.172824 0.624525 24 1 0 2.563451 -2.703276 1.955145 25 1 0 0.941272 -2.840543 2.633291 26 1 0 -1.541461 0.255877 1.121810 27 1 0 -3.070750 1.051934 -0.220626 28 1 0 -2.864557 0.809016 -1.994760 29 1 0 -2.093128 2.654202 -3.252820 30 1 0 -1.444794 4.049684 -2.348791 31 1 0 -0.515996 2.526716 -2.429801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507505 0.000000 3 C 1.523061 1.522597 0.000000 4 C 2.470835 2.643338 1.517792 0.000000 5 C 2.584256 1.525432 2.455999 3.849261 0.000000 6 C 2.858629 2.437191 2.417066 3.881930 1.547344 7 C 2.443558 2.884459 2.418407 1.546161 4.372594 8 C 1.526039 2.596149 2.452735 2.459392 3.967571 9 C 2.624340 2.462332 1.512961 2.670845 2.456951 10 O 3.787036 3.227961 2.368658 2.991426 3.154588 11 C 4.999027 4.546980 3.652891 4.209502 4.211713 12 O 5.655120 5.044974 4.487656 5.332849 4.277192 13 C 6.230852 5.304198 5.047160 5.849887 4.440973 14 H 1.087935 2.246325 2.290787 3.396567 2.774357 15 H 2.248363 1.087706 2.286468 2.902244 2.253198 16 H 3.026507 3.527165 2.145985 1.098742 4.593247 17 H 3.368336 3.101234 2.190472 1.094349 4.177570 18 H 3.487805 2.148363 3.041584 4.241970 1.096176 19 H 3.007840 2.202072 3.340617 4.739922 1.096375 20 H 2.850510 2.922501 2.880403 4.348371 2.187212 21 H 3.945172 3.377631 3.350977 4.723896 2.223058 22 H 2.930362 2.889014 2.891098 2.175136 4.384621 23 H 3.380726 3.974044 3.364859 2.212963 5.452320 24 H 2.201844 3.022242 3.338133 3.399701 4.355324 25 H 2.147865 3.495906 3.040650 2.941550 4.730733 26 H 3.078056 3.362766 2.191448 3.063201 3.401416 27 H 5.097593 4.962975 3.868474 4.388571 4.704235 28 H 5.736500 5.205763 4.281156 4.517859 5.013879 29 H 6.914510 5.975585 5.601645 6.162332 5.296539 30 H 6.933282 5.995904 5.881647 6.814189 4.922473 31 H 5.620077 4.519258 4.496856 5.338141 3.665465 6 7 8 9 10 6 C 0.000000 7 C 4.768006 0.000000 8 C 4.349384 1.548436 0.000000 9 C 1.545037 3.875741 3.828539 0.000000 10 O 2.490915 4.416039 4.803641 1.441798 0.000000 11 C 3.213869 5.700317 6.056662 2.411631 1.401634 12 O 3.246645 6.735153 6.909195 3.111398 2.367426 13 C 3.851052 7.176832 7.469148 3.905138 2.936516 14 H 2.755186 3.431916 2.248884 2.880764 4.243167 15 H 3.430129 2.793461 2.796374 3.389756 3.869475 16 H 4.288380 2.189559 2.932852 2.894658 3.237159 17 H 4.301349 2.212742 3.404448 3.067406 2.859365 18 H 2.184497 4.865357 4.741491 2.936122 3.131021 19 H 2.207362 5.025741 4.350589 3.396292 4.213424 20 H 1.095868 5.064712 4.338561 2.164450 3.380856 21 H 1.090582 5.743942 5.425462 2.189733 2.636566 22 H 5.089753 1.095445 2.181180 4.362714 4.728108 23 H 5.748366 1.094071 2.211201 4.730424 5.204183 24 H 5.007056 2.210144 1.096466 4.722751 5.690329 25 H 4.827371 2.186759 1.097304 4.214127 5.286290 26 H 2.205706 4.283431 4.144226 1.101659 2.068219 27 H 3.463534 5.874188 6.111952 2.558539 2.068492 28 H 4.204659 6.040442 6.637441 3.280134 1.999047 29 H 4.769086 7.542429 8.029953 4.556689 3.345448 30 H 4.327451 8.094360 8.260638 4.681269 3.905743 31 H 3.428434 6.538340 6.836163 3.591386 2.687756 11 12 13 14 15 11 C 0.000000 12 O 1.408124 0.000000 13 C 2.361736 1.420820 0.000000 14 H 5.278481 5.774955 6.477033 0.000000 15 H 5.241837 5.767559 5.819991 3.113288 0.000000 16 H 4.197377 5.442470 6.164988 3.738953 3.942133 17 H 4.042196 5.201941 5.521383 4.332172 3.135021 18 H 4.124496 4.055480 3.872639 3.832002 2.493008 19 H 5.181901 5.082165 5.212840 2.924679 2.770402 20 H 3.973212 3.983874 4.758450 2.334565 3.979672 21 H 2.933241 2.515559 3.072371 3.813629 4.269748 22 H 6.083598 7.034344 7.266080 3.984580 2.388100 23 H 6.399573 7.540606 8.037749 4.263497 3.856134 24 H 6.989767 7.754738 8.210554 2.765724 2.951113 25 H 6.408075 7.316408 8.042729 2.481956 3.852357 26 H 2.531929 3.320939 4.411983 3.105193 4.328741 27 H 1.098282 2.000122 3.261688 5.234517 5.775430 28 H 1.100083 2.064135 2.563320 6.150744 5.746007 29 H 2.644892 2.088105 1.100651 7.268952 6.388677 30 H 3.276133 2.029370 1.092007 7.060502 6.536081 31 H 2.676085 2.091591 1.096379 5.957180 4.918716 16 17 18 19 20 16 H 0.000000 17 H 1.764252 0.000000 18 H 5.062631 4.292972 0.000000 19 H 5.479155 5.159155 1.765632 0.000000 20 H 4.617676 4.971969 3.059184 2.423158 0.000000 21 H 5.079228 4.983014 2.438872 2.761743 1.760214 22 H 3.056114 2.416845 4.697337 4.996305 5.515766 23 H 2.439501 2.746418 5.943886 6.099725 5.989483 24 H 3.976564 4.218223 5.102164 4.524107 4.956193 25 H 3.017717 3.983435 5.592476 5.083861 4.629836 26 H 2.882376 3.593737 3.980760 4.210262 2.388810 27 H 4.122004 4.417766 4.838160 5.611670 3.957120 28 H 4.478787 4.106072 4.777447 6.034794 5.025224 29 H 6.428795 5.666901 4.667183 6.142454 5.709087 30 H 7.139639 6.547141 4.339403 5.521277 5.123577 31 H 5.831486 4.986723 2.940185 4.446430 4.444930 21 22 23 24 25 21 H 0.000000 22 H 6.019152 0.000000 23 H 6.715376 1.756517 0.000000 24 H 6.083360 2.414687 2.742737 0.000000 25 H 5.896098 3.053693 2.425852 1.763573 0.000000 26 H 2.712224 4.975218 4.974203 5.128483 4.246923 27 H 3.268468 6.432596 6.480056 7.111948 6.276347 28 H 3.938714 6.352402 6.645210 7.576360 7.015873 29 H 4.090256 7.598563 8.322637 8.803931 8.605005 30 H 3.374700 8.171290 8.995245 8.955019 8.831177 31 H 2.813000 6.504899 7.457530 7.487561 7.521037 26 27 28 29 30 26 H 0.000000 27 H 2.185078 0.000000 28 H 3.430679 1.802520 0.000000 29 H 5.019331 3.566120 2.362737 0.000000 30 H 5.142702 4.019866 3.555699 1.784650 0.000000 31 H 4.338459 3.685404 2.942022 1.783524 1.785682 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.153238 0.773962 -0.523330 2 6 0 -1.332020 1.060789 0.707890 3 6 0 -1.058325 -0.198051 -0.103722 4 6 0 -1.700424 -1.520505 0.273796 5 6 0 -0.130104 1.984135 0.535343 6 6 0 0.622722 1.433400 -0.699249 7 6 0 -3.172534 -1.156187 0.575094 8 6 0 -3.486825 0.056375 -0.335163 9 6 0 0.320202 -0.081636 -0.716225 10 8 0 1.209390 -0.842451 0.125964 11 6 0 2.435223 -1.208565 -0.446638 12 8 0 3.416884 -0.199073 -0.437720 13 6 0 3.884786 0.115120 0.866535 14 1 0 -2.043842 1.419382 -1.392277 15 1 0 -1.806919 1.013143 1.685287 16 1 0 -1.639210 -2.208015 -0.581082 17 1 0 -1.204794 -2.010651 1.117423 18 1 0 0.502585 1.915934 1.427898 19 1 0 -0.407847 3.037649 0.412848 20 1 0 0.232837 1.883524 -1.619198 21 1 0 1.696874 1.620786 -0.677965 22 1 0 -3.273779 -0.870480 1.627768 23 1 0 -3.858248 -1.992397 0.409142 24 1 0 -4.267656 0.700356 0.086536 25 1 0 -3.846341 -0.285021 -1.314077 26 1 0 0.374325 -0.498298 -1.734615 27 1 0 2.312029 -1.481344 -1.503349 28 1 0 2.780607 -2.078345 0.131614 29 1 0 4.319281 -0.769284 1.356917 30 1 0 4.660834 0.874925 0.752851 31 1 0 3.082296 0.507304 1.502341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7808762 0.4722603 0.4177926 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 285 basis functions, 490 primitive gaussians, 285 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 868.3929720177 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 285 RedAO= T NBF= 285 NBsUse= 285 1.00D-06 NBFU= 285 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) = -580.436721141 A.U. after 9 cycles Convg = 0.3986D-08 -V/T = 2.0094 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 -0.000017039 -0.000012831 -0.000007500 2 6 -0.000018843 -0.000057083 -0.000017409 3 6 0.000036311 0.000082602 0.000017388 4 6 -0.000014887 -0.000002325 0.000006164 5 6 -0.000013595 0.000018994 -0.000007416 6 6 -0.000021737 -0.000020657 0.000008905 7 6 0.000011061 0.000018766 0.000000142 8 6 -0.000000698 0.000010601 0.000023674 9 6 0.000029540 -0.000056915 0.000005749 10 8 0.000003259 0.000038229 -0.000010681 11 6 0.000014755 -0.000024782 -0.000012069 12 8 0.000008133 -0.000000756 0.000003624 13 6 -0.000004577 -0.000016296 -0.000013629 14 1 0.000005036 0.000011617 -0.000011674 15 1 0.000004785 0.000027571 0.000002047 16 1 0.000006693 -0.000000572 0.000002727 17 1 0.000011919 -0.000003262 0.000000014 18 1 0.000001764 0.000009738 -0.000008335 19 1 -0.000013071 0.000000465 0.000005448 20 1 -0.000003203 -0.000011975 -0.000003166 21 1 -0.000000164 0.000014033 0.000000504 22 1 -0.000003007 0.000005591 0.000009527 23 1 0.000002324 -0.000016186 0.000002022 24 1 0.000006563 0.000002859 -0.000004618 25 1 0.000006875 -0.000003297 -0.000003862 26 1 0.000007789 -0.000000980 -0.000001351 27 1 -0.000009354 0.000003196 0.000005465 28 1 -0.000008458 -0.000011059 -0.000002425 29 1 -0.000012849 -0.000005521 0.000000872 30 1 -0.000009034 0.000005261 0.000002573 31 1 -0.000006290 -0.000005023 0.000007289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082602 RMS 0.000016884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000048612 RMS 0.000007765 Search for a local minimum. Step number 20 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 16 17 18 19 20 DE= -1.60D-06 DEPred=-1.13D-06 R= 1.42D+00 SS= 1.41D+00 RLast= 2.20D-02 DXNew= 3.7528D+00 6.5961D-02 Trust test= 1.42D+00 RLast= 2.20D-02 DXMaxT set to 2.23D+00 Eigenvalues --- 0.00314 0.00352 0.00505 0.01113 0.01210 Eigenvalues --- 0.01428 0.01621 0.01926 0.02017 0.02061 Eigenvalues --- 0.02394 0.02947 0.03141 0.03410 0.03914 Eigenvalues --- 0.04597 0.04881 0.05033 0.05228 0.05549 Eigenvalues --- 0.05664 0.05802 0.05989 0.06440 0.06516 Eigenvalues --- 0.06771 0.07206 0.07234 0.07252 0.07447 Eigenvalues --- 0.07629 0.07815 0.08405 0.08846 0.09631 Eigenvalues --- 0.09817 0.10129 0.10270 0.10572 0.10970 Eigenvalues --- 0.11529 0.12690 0.13840 0.14623 0.14752 Eigenvalues --- 0.14932 0.16009 0.16111 0.16387 0.19026 Eigenvalues --- 0.19770 0.22351 0.22982 0.25110 0.25478 Eigenvalues --- 0.26173 0.28184 0.28381 0.28691 0.29651 Eigenvalues --- 0.30154 0.30918 0.31326 0.31751 0.31940 Eigenvalues --- 0.32005 0.32258 0.32277 0.32348 0.32363 Eigenvalues --- 0.32367 0.32398 0.32432 0.32439 0.32451 Eigenvalues --- 0.32519 0.32546 0.32681 0.33159 0.33820 Eigenvalues --- 0.34286 0.34352 0.39056 0.41248 0.44435 Eigenvalues --- 0.45345 0.485751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.18356688D-08. DIIS coeffs: 0.96777 0.06072 -0.01928 -0.03356 0.02435 Iteration 1 RMS(Cart)= 0.00033351 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84877 0.00000 -0.00001 0.00004 0.00003 2.84880 R2 2.87817 -0.00002 0.00004 -0.00005 -0.00001 2.87816 R3 2.88380 0.00000 0.00002 -0.00001 0.00002 2.88381 R4 2.05590 -0.00001 -0.00001 0.00000 -0.00001 2.05589 R5 2.87729 -0.00002 0.00003 -0.00012 -0.00008 2.87721 R6 2.88265 0.00001 0.00001 0.00006 0.00007 2.88272 R7 2.05547 -0.00001 -0.00001 -0.00001 -0.00002 2.05544 R8 2.86821 0.00000 0.00002 0.00002 0.00004 2.86825 R9 2.85908 -0.00005 -0.00001 -0.00012 -0.00013 2.85896 R10 2.92182 0.00000 -0.00003 -0.00001 -0.00004 2.92178 R11 2.07632 0.00000 0.00001 -0.00001 0.00000 2.07632 R12 2.06802 0.00000 0.00000 -0.00001 0.00000 2.06802 R13 2.92406 -0.00001 -0.00005 0.00004 -0.00002 2.92404 R14 2.07147 0.00001 0.00001 0.00001 0.00002 2.07149 R15 2.07185 -0.00001 0.00000 -0.00001 -0.00001 2.07184 R16 2.91970 -0.00003 -0.00003 -0.00004 -0.00007 2.91963 R17 2.07089 0.00000 0.00000 -0.00001 0.00000 2.07089 R18 2.06090 0.00001 0.00000 0.00002 0.00002 2.06092 R19 2.92612 0.00000 -0.00004 0.00000 -0.00004 2.92608 R20 2.07009 -0.00001 0.00000 -0.00002 -0.00003 2.07007 R21 2.06750 0.00002 0.00000 0.00004 0.00004 2.06754 R22 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 R23 2.07360 0.00000 0.00001 -0.00001 0.00000 2.07360 R24 2.72460 0.00001 0.00002 -0.00002 0.00000 2.72460 R25 2.08183 -0.00001 0.00000 -0.00001 -0.00001 2.08182 R26 2.64870 -0.00001 0.00000 -0.00002 -0.00002 2.64868 R27 2.66097 0.00000 0.00000 -0.00001 -0.00001 2.66096 R28 2.07545 0.00001 0.00001 0.00000 0.00001 2.07546 R29 2.07886 0.00001 0.00001 0.00001 0.00001 2.07887 R30 2.68496 -0.00001 -0.00001 0.00000 -0.00001 2.68495 R31 2.07993 0.00000 0.00000 0.00000 0.00000 2.07993 R32 2.06359 0.00001 0.00001 0.00000 0.00002 2.06361 R33 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 A1 2.05422 0.00001 0.00003 0.00012 0.00015 2.05437 A2 2.07679 -0.00001 0.00000 -0.00014 -0.00014 2.07665 A3 1.86937 0.00001 -0.00003 0.00005 0.00001 1.86939 A4 2.12513 -0.00001 0.00005 -0.00004 0.00001 2.12514 A5 2.05479 0.00000 -0.00003 0.00003 0.00000 2.05479 A6 2.03981 -0.00001 0.00002 -0.00021 -0.00019 2.03962 A7 2.08028 0.00001 0.00004 0.00012 0.00016 2.08043 A8 1.87394 -0.00001 -0.00003 -0.00003 -0.00006 1.87387 A9 2.11911 0.00002 0.00004 0.00011 0.00016 2.11927 A10 2.06254 0.00000 -0.00005 0.00002 -0.00003 2.06251 A11 1.89701 0.00000 -0.00002 -0.00003 -0.00005 1.89696 A12 2.08791 0.00000 0.00005 -0.00002 0.00003 2.08794 A13 2.10800 0.00000 0.00005 0.00008 0.00013 2.10813 A14 1.89227 0.00001 -0.00005 0.00006 0.00001 1.89228 A15 2.15699 -0.00001 0.00000 -0.00007 -0.00007 2.15692 A16 1.81930 0.00000 0.00003 -0.00001 0.00001 1.81931 A17 1.90509 0.00000 -0.00008 0.00001 -0.00008 1.90501 A18 1.97185 0.00000 0.00004 0.00001 0.00005 1.97191 A19 1.93061 0.00000 -0.00008 0.00003 -0.00005 1.93056 A20 1.96765 0.00000 0.00006 -0.00005 0.00001 1.96766 A21 1.86953 0.00000 0.00003 0.00002 0.00004 1.86957 A22 1.83191 -0.00001 -0.00005 -0.00001 -0.00005 1.83185 A23 1.90182 0.00001 -0.00003 0.00013 0.00010 1.90192 A24 1.97651 0.00000 0.00004 -0.00010 -0.00005 1.97645 A25 1.92486 0.00000 -0.00001 0.00008 0.00007 1.92493 A26 1.95640 0.00000 0.00002 -0.00010 -0.00008 1.95631 A27 1.87232 0.00000 0.00002 0.00001 0.00003 1.87234 A28 1.83642 0.00000 -0.00007 -0.00002 -0.00009 1.83633 A29 1.92891 0.00000 -0.00003 -0.00001 -0.00004 1.92887 A30 1.98501 -0.00001 0.00006 -0.00005 0.00001 1.98502 A31 1.90063 -0.00001 -0.00004 -0.00003 -0.00006 1.90056 A32 1.94073 0.00001 0.00005 0.00006 0.00011 1.94084 A33 1.87153 0.00000 0.00002 0.00004 0.00006 1.87160 A34 1.83715 0.00000 -0.00002 -0.00001 -0.00002 1.83713 A35 1.91422 0.00000 -0.00006 0.00000 -0.00006 1.91416 A36 1.96827 0.00000 0.00006 -0.00001 0.00005 1.96831 A37 1.91974 0.00000 -0.00004 0.00001 -0.00003 1.91971 A38 1.96291 0.00000 0.00004 0.00002 0.00006 1.96297 A39 1.86207 0.00000 0.00001 -0.00002 -0.00001 1.86207 A40 1.83728 -0.00001 0.00004 -0.00005 -0.00001 1.83727 A41 1.97531 0.00000 0.00006 -0.00001 0.00005 1.97536 A42 1.89929 0.00001 -0.00009 0.00008 -0.00001 1.89928 A43 1.95885 0.00000 0.00007 -0.00005 0.00002 1.95886 A44 1.92548 0.00000 -0.00010 0.00004 -0.00006 1.92542 A45 1.86765 0.00000 0.00001 0.00000 0.00001 1.86766 A46 1.82286 0.00001 -0.00005 -0.00001 -0.00006 1.82281 A47 1.85964 0.00001 -0.00003 0.00010 0.00008 1.85972 A48 1.97132 -0.00001 0.00005 -0.00006 -0.00001 1.97130 A49 1.97172 0.00000 -0.00001 0.00000 -0.00001 1.97171 A50 1.95132 -0.00001 0.00000 -0.00004 -0.00005 1.95127 A51 1.88609 0.00000 0.00003 0.00002 0.00005 1.88614 A52 2.02481 0.00000 0.00002 0.00000 0.00002 2.02483 A53 2.00408 -0.00001 0.00000 -0.00007 -0.00007 2.00401 A54 1.93889 0.00001 0.00000 0.00003 0.00002 1.93891 A55 1.84042 0.00001 0.00000 0.00007 0.00007 1.84049 A56 1.83625 0.00000 0.00000 -0.00003 -0.00004 1.83621 A57 1.92263 0.00000 0.00000 0.00003 0.00003 1.92266 A58 1.92260 0.00000 0.00001 -0.00003 -0.00002 1.92258 A59 1.97570 -0.00002 0.00000 -0.00005 -0.00005 1.97565 A60 1.94046 -0.00001 -0.00001 -0.00002 -0.00003 1.94043 A61 1.86746 0.00000 -0.00001 -0.00002 -0.00002 1.86744 A62 1.95023 -0.00001 0.00000 -0.00003 -0.00003 1.95020 A63 1.90173 0.00000 0.00001 0.00000 0.00001 1.90174 A64 1.89441 0.00001 0.00000 0.00005 0.00005 1.89447 A65 1.90885 0.00001 0.00001 0.00001 0.00002 1.90887 D1 -2.96155 0.00000 -0.00010 0.00004 -0.00006 -2.96161 D2 -0.29467 -0.00001 -0.00009 -0.00012 -0.00021 -0.29488 D3 -0.28961 0.00000 -0.00010 0.00007 -0.00003 -0.28964 D4 2.37727 0.00000 -0.00010 -0.00008 -0.00018 2.37709 D5 0.04717 0.00000 0.00001 0.00000 0.00001 0.04719 D6 2.66161 -0.00001 0.00005 -0.00023 -0.00018 2.66143 D7 -2.39179 0.00000 0.00005 -0.00007 -0.00002 -2.39181 D8 0.22265 -0.00002 0.00009 -0.00030 -0.00021 0.22244 D9 -0.84942 0.00000 0.00000 0.00007 0.00007 -0.84936 D10 1.29601 0.00000 0.00014 -0.00003 0.00011 1.29611 D11 -2.91335 0.00000 0.00013 0.00002 0.00015 -2.91320 D12 0.28395 0.00000 -0.00001 0.00005 0.00004 0.28399 D13 2.42938 0.00000 0.00013 -0.00005 0.00008 2.42946 D14 -1.77997 0.00000 0.00013 0.00000 0.00013 -1.77985 D15 2.75584 0.00000 0.00000 0.00008 0.00008 2.75592 D16 -1.38192 0.00000 0.00014 -0.00002 0.00012 -1.38180 D17 0.69191 0.00000 0.00013 0.00003 0.00016 0.69208 D18 2.68535 0.00000 0.00002 0.00028 0.00031 2.68566 D19 0.04493 0.00001 0.00004 0.00018 0.00022 0.04515 D20 0.23454 0.00001 0.00010 0.00016 0.00026 0.23479 D21 -2.40589 0.00001 0.00011 0.00005 0.00017 -2.40572 D22 -0.84650 0.00000 0.00019 -0.00009 0.00010 -0.84641 D23 -2.90807 0.00000 0.00023 -0.00024 -0.00001 -2.90808 D24 1.29293 0.00000 0.00020 -0.00028 -0.00008 1.29285 D25 0.28795 0.00000 0.00019 -0.00013 0.00006 0.28800 D26 -1.77362 -0.00001 0.00024 -0.00029 -0.00005 -1.77367 D27 2.42738 -0.00001 0.00020 -0.00032 -0.00012 2.42726 D28 2.76484 0.00000 0.00016 0.00003 0.00019 2.76503 D29 0.70327 0.00000 0.00021 -0.00012 0.00009 0.70336 D30 -1.37891 0.00000 0.00018 -0.00016 0.00002 -1.37889 D31 -0.35795 0.00000 -0.00002 -0.00005 -0.00007 -0.35802 D32 1.70518 0.00000 -0.00013 -0.00002 -0.00016 1.70502 D33 -2.50006 0.00000 -0.00013 0.00001 -0.00012 -2.50018 D34 0.77370 0.00001 -0.00004 0.00000 -0.00005 0.77365 D35 2.83682 0.00000 -0.00016 0.00003 -0.00013 2.83669 D36 -1.36842 0.00001 -0.00016 0.00006 -0.00010 -1.36851 D37 -2.94690 0.00001 -0.00007 0.00017 0.00009 -2.94681 D38 -0.88377 0.00000 -0.00019 0.00020 0.00001 -0.88377 D39 1.19417 0.00001 -0.00019 0.00023 0.00004 1.19422 D40 0.76830 0.00000 -0.00030 -0.00007 -0.00037 0.76793 D41 2.85918 0.00000 -0.00034 -0.00003 -0.00037 2.85881 D42 -1.35584 0.00001 -0.00029 0.00002 -0.00027 -1.35610 D43 -0.35910 -0.00001 -0.00025 -0.00016 -0.00041 -0.35951 D44 1.73177 -0.00001 -0.00029 -0.00012 -0.00041 1.73136 D45 -2.48324 0.00000 -0.00025 -0.00006 -0.00031 -2.48355 D46 -2.98229 -0.00001 -0.00025 -0.00032 -0.00057 -2.98286 D47 -0.89142 -0.00001 -0.00029 -0.00028 -0.00057 -0.89199 D48 1.17675 -0.00001 -0.00025 -0.00023 -0.00047 1.17628 D49 0.52877 0.00000 0.00001 0.00009 0.00010 0.52887 D50 -1.53579 0.00000 0.00010 0.00008 0.00017 -1.53561 D51 2.67493 0.00000 0.00008 0.00011 0.00019 2.67512 D52 -1.51678 0.00000 0.00013 0.00008 0.00021 -1.51657 D53 2.70185 0.00000 0.00022 0.00006 0.00028 2.70213 D54 0.62938 0.00000 0.00020 0.00009 0.00030 0.62968 D55 2.67363 0.00000 0.00011 0.00007 0.00018 2.67381 D56 0.60907 0.00000 0.00020 0.00005 0.00026 0.60933 D57 -1.46340 0.00000 0.00019 0.00008 0.00027 -1.46313 D58 -0.50833 0.00000 -0.00035 0.00005 -0.00030 -0.50863 D59 1.54070 -0.00001 -0.00044 0.00000 -0.00044 1.54026 D60 -2.63645 -0.00001 -0.00040 0.00002 -0.00038 -2.63683 D61 1.53757 0.00001 -0.00041 0.00024 -0.00017 1.53740 D62 -2.69659 0.00000 -0.00050 0.00019 -0.00032 -2.69690 D63 -0.59055 0.00000 -0.00046 0.00020 -0.00026 -0.59081 D64 -2.66072 0.00001 -0.00038 0.00023 -0.00014 -2.66087 D65 -0.61170 0.00000 -0.00048 0.00018 -0.00029 -0.61199 D66 1.49434 0.00000 -0.00043 0.00020 -0.00023 1.49411 D67 0.53389 0.00001 0.00038 0.00006 0.00043 0.53432 D68 -1.47990 0.00000 0.00044 -0.00006 0.00038 -1.47952 D69 2.67116 0.00000 0.00040 -0.00004 0.00036 2.67152 D70 -1.53424 0.00001 0.00047 0.00009 0.00056 -1.53368 D71 2.73516 0.00000 0.00053 -0.00002 0.00050 2.73567 D72 0.60304 0.00000 0.00049 -0.00001 0.00048 0.60352 D73 2.69048 0.00001 0.00044 0.00002 0.00046 2.69094 D74 0.67669 0.00000 0.00050 -0.00010 0.00040 0.67710 D75 -1.45543 0.00000 0.00046 -0.00008 0.00038 -1.45505 D76 -0.50485 0.00000 0.00000 -0.00008 -0.00008 -0.50494 D77 -2.66080 0.00000 -0.00014 -0.00001 -0.00014 -2.66094 D78 1.54136 0.00000 -0.00013 0.00000 -0.00013 1.54124 D79 1.55599 0.00000 -0.00010 -0.00008 -0.00018 1.55582 D80 -0.59996 0.00000 -0.00023 0.00000 -0.00023 -0.60019 D81 -2.68098 0.00000 -0.00023 0.00001 -0.00022 -2.68120 D82 -2.65444 0.00000 -0.00009 -0.00008 -0.00017 -2.65460 D83 1.47280 0.00000 -0.00022 0.00000 -0.00022 1.47257 D84 -0.60822 0.00000 -0.00021 0.00000 -0.00021 -0.60843 D85 2.81973 -0.00001 0.00002 -0.00014 -0.00012 2.81961 D86 -1.47180 0.00001 -0.00006 -0.00009 -0.00015 -1.47194 D87 0.69649 0.00000 -0.00004 -0.00013 -0.00017 0.69632 D88 1.41223 0.00001 0.00003 0.00046 0.00049 1.41272 D89 -0.66863 0.00002 0.00004 0.00053 0.00057 -0.66806 D90 -2.75123 0.00001 0.00002 0.00051 0.00054 -2.75069 D91 1.18986 0.00001 0.00002 0.00028 0.00030 1.19016 D92 -2.95609 0.00001 0.00002 0.00025 0.00026 -2.95583 D93 -0.88440 0.00000 0.00003 0.00021 0.00023 -0.88417 D94 1.03119 0.00000 -0.00007 0.00016 0.00009 1.03128 D95 3.10587 0.00000 -0.00007 0.00014 0.00007 3.10594 D96 -1.08840 0.00000 -0.00006 0.00012 0.00006 -1.08834 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002018 0.001800 NO RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-6.471696D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236072 -0.984204 1.593685 2 6 0 1.664643 -0.339409 0.300169 3 6 0 0.235160 -0.840257 0.454760 4 6 0 -0.158787 -2.225502 -0.024462 5 6 0 1.609147 1.183771 0.237764 6 6 0 0.207444 1.554806 0.777960 7 6 0 0.987934 -3.138500 0.467494 8 6 0 1.507490 -2.475892 1.766955 9 6 0 -0.695271 0.352275 0.422923 10 8 0 -1.226432 0.423271 -0.915585 11 6 0 -2.392564 1.184443 -1.074635 12 8 0 -2.183397 2.573776 -1.168454 13 6 0 -1.520951 2.960481 -2.364420 14 1 0 1.173399 -0.373391 2.491776 15 1 0 2.379918 -0.853794 -0.337693 16 1 0 -1.109979 -2.512260 0.444832 17 1 0 -0.305554 -2.277192 -1.107690 18 1 0 1.710485 1.501595 -0.806429 19 1 0 2.411579 1.669563 0.805334 20 1 0 0.233688 1.669355 1.867507 21 1 0 -0.190716 2.482357 0.365034 22 1 0 1.785120 -3.166328 -0.283300 23 1 0 0.668041 -4.172923 0.624588 24 1 0 2.563446 -2.703420 1.955164 25 1 0 0.941225 -2.840450 2.633278 26 1 0 -1.541492 0.255601 1.121637 27 1 0 -3.070415 1.052171 -0.220669 28 1 0 -2.864370 0.809070 -1.994795 29 1 0 -2.093664 2.654269 -3.253054 30 1 0 -1.444880 4.049738 -2.349302 31 1 0 -0.516219 2.526679 -2.430574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507520 0.000000 3 C 1.523055 1.522553 0.000000 4 C 2.470799 2.643412 1.517811 0.000000 5 C 2.584148 1.525468 2.455936 3.849350 0.000000 6 C 2.858330 2.437162 2.416930 3.881847 1.547336 7 C 2.443536 2.884587 2.418419 1.546142 4.372723 8 C 1.526048 2.596289 2.452749 2.459338 3.967605 9 C 2.624299 2.462253 1.512894 2.670750 2.456830 10 O 3.786997 3.227700 2.368670 2.991650 3.154217 11 C 4.998996 4.546772 3.652861 4.209555 4.211423 12 O 5.655210 5.044889 4.487745 5.332995 4.277026 13 C 6.231237 5.304462 5.047505 5.850241 4.441348 14 H 1.087928 2.246245 2.290784 3.396540 2.774023 15 H 2.248469 1.087694 2.286515 2.902536 2.253200 16 H 3.026346 3.527142 2.145947 1.098742 4.593165 17 H 3.368360 3.101410 2.190525 1.094347 4.177869 18 H 3.487809 2.148477 3.041620 4.242276 1.096185 19 H 3.007623 2.202061 3.340495 4.739924 1.096370 20 H 2.849759 2.922210 2.879932 4.347815 2.187177 21 H 3.944915 3.377710 3.350998 4.724052 2.223067 22 H 2.930220 2.889018 2.890971 2.175068 4.384728 23 H 3.380789 3.974203 3.364950 2.212997 5.452475 24 H 2.201884 3.022483 3.338189 3.399687 4.355502 25 H 2.147868 3.495989 3.040599 2.941388 4.730641 26 H 3.078117 3.362759 2.191374 3.062889 3.401361 27 H 5.097503 4.962715 3.868374 4.388533 4.703805 28 H 5.736431 5.205556 4.281084 4.517856 5.013689 29 H 6.914948 5.975982 5.602054 6.162769 5.297073 30 H 6.933630 5.996119 5.881951 6.814511 4.922780 31 H 5.620630 4.519687 4.497330 5.338573 3.666144 6 7 8 9 10 6 C 0.000000 7 C 4.767879 0.000000 8 C 4.349109 1.548414 0.000000 9 C 1.545000 3.875652 3.828460 0.000000 10 O 2.490876 4.416168 4.803696 1.441796 0.000000 11 C 3.213926 5.700331 6.056658 2.411636 1.401622 12 O 3.246991 6.735263 6.909299 3.111601 2.367360 13 C 3.851990 7.177173 7.469529 3.905607 2.936545 14 H 2.754665 3.431901 2.248887 2.880742 4.243109 15 H 3.430113 2.793891 2.796761 3.389679 3.869187 16 H 4.288076 2.189504 2.932656 2.894482 3.237536 17 H 4.301517 2.212728 3.404437 3.067369 2.859619 18 H 2.184548 4.865741 4.741720 2.935967 3.130523 19 H 2.207291 5.025771 4.350505 3.396175 4.213067 20 H 1.095867 5.064030 4.337713 2.164368 3.380870 21 H 1.090592 5.744019 5.425267 2.189789 2.636765 22 H 5.089640 1.095432 2.181129 4.362529 4.728049 23 H 5.748264 1.094093 2.211242 4.730402 5.204436 24 H 5.006899 2.210134 1.096465 4.722740 5.690392 25 H 4.826895 2.186694 1.097303 4.213939 5.286307 26 H 2.205635 4.283202 4.144126 1.101652 2.068249 27 H 3.463273 5.874138 6.111881 2.558393 2.068502 28 H 4.204798 6.040400 6.637386 3.280093 1.999094 29 H 4.770009 7.542870 8.030401 4.557135 3.345624 30 H 4.328352 8.094671 8.260987 4.681706 3.905704 31 H 3.429710 6.538771 6.836692 3.592009 2.687734 11 12 13 14 15 11 C 0.000000 12 O 1.408118 0.000000 13 C 2.361687 1.420813 0.000000 14 H 5.278469 5.775046 6.477412 0.000000 15 H 5.241572 5.767342 5.820059 3.113257 0.000000 16 H 4.197549 5.442672 6.165362 3.738790 3.942364 17 H 4.042230 5.202103 5.521755 4.332195 3.135397 18 H 4.124019 4.054990 3.872707 3.831735 2.493133 19 H 5.181643 5.082051 5.213310 2.924183 2.770351 20 H 3.973480 3.984638 4.759724 2.333577 3.979383 21 H 2.933490 2.516092 3.073768 3.813023 4.269881 22 H 6.083458 7.034302 7.266289 3.984438 2.388421 23 H 6.399690 7.540798 8.038115 4.263592 3.856568 24 H 6.989792 7.754888 8.211021 2.765722 2.951608 25 H 6.408006 7.316438 8.043015 2.481997 3.852701 26 H 2.531933 3.321219 4.412414 3.105406 4.328724 27 H 1.098288 2.000095 3.261619 5.234458 5.775165 28 H 1.100091 2.064158 2.563194 6.150700 5.745751 29 H 2.644851 2.088082 1.100653 7.269353 6.388957 30 H 3.276094 2.029353 1.092015 7.060843 6.536075 31 H 2.675974 2.091565 1.096379 5.957747 4.918877 16 17 18 19 20 16 H 0.000000 17 H 1.764279 0.000000 18 H 5.062776 4.293530 0.000000 19 H 5.478958 5.159394 1.765652 0.000000 20 H 4.616855 4.971701 3.059249 2.423102 0.000000 21 H 5.079135 4.983514 2.439013 2.761601 1.760261 22 H 3.056072 2.416836 4.697738 4.996341 5.515138 23 H 2.439563 2.746355 5.944295 6.099774 5.988800 24 H 3.976392 4.218282 5.102556 4.524174 4.955463 25 H 3.017356 3.983284 5.592557 5.083655 4.628754 26 H 2.881895 3.593394 3.980615 4.210239 2.388784 27 H 4.122060 4.417683 4.837572 5.611250 3.957081 28 H 4.478940 4.106033 4.777143 6.034634 5.025478 29 H 6.429231 5.667383 4.667567 6.143075 5.710234 30 H 7.139969 6.547496 4.339334 5.521706 5.124968 31 H 5.831930 4.987141 2.940553 4.447218 4.446444 21 22 23 24 25 21 H 0.000000 22 H 6.019295 0.000000 23 H 6.715473 1.756519 0.000000 24 H 6.083272 2.414704 2.742705 0.000000 25 H 5.895634 3.053650 2.425891 1.763580 0.000000 26 H 2.712101 4.974916 4.974024 5.128458 4.246702 27 H 3.268203 6.432409 6.480133 7.111899 6.276207 28 H 3.939176 6.352225 6.645250 7.576341 7.015740 29 H 4.091616 7.598931 8.323080 8.804489 8.605311 30 H 3.375978 8.171467 8.995588 8.955459 8.831438 31 H 2.814842 6.505173 7.457958 7.488188 7.521490 26 27 28 29 30 26 H 0.000000 27 H 2.184930 0.000000 28 H 3.430522 1.802520 0.000000 29 H 5.019604 3.565967 2.362617 0.000000 30 H 5.143173 4.019807 3.555637 1.784663 0.000000 31 H 4.339030 3.685345 2.941750 1.783560 1.785700 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.153288 0.774068 -0.522964 2 6 0 -1.331888 1.060637 0.708213 3 6 0 -1.058352 -0.198031 -0.103637 4 6 0 -1.700493 -1.520598 0.273488 5 6 0 -0.130008 1.984039 0.535399 6 6 0 0.622335 1.433452 -0.699543 7 6 0 -3.172561 -1.156346 0.574968 8 6 0 -3.486873 0.056406 -0.334991 9 6 0 0.320056 -0.081596 -0.716241 10 8 0 1.209471 -0.842131 0.125961 11 6 0 2.435213 -1.208307 -0.446765 12 8 0 3.416944 -0.198891 -0.437688 13 6 0 3.885145 0.114700 0.866596 14 1 0 -2.043917 1.419754 -1.391707 15 1 0 -1.806533 1.012991 1.685721 16 1 0 -1.639383 -2.207747 -0.581687 17 1 0 -1.204855 -2.011102 1.116900 18 1 0 0.503010 1.915853 1.427733 19 1 0 -0.407864 3.037530 0.413003 20 1 0 0.231786 1.883394 -1.619297 21 1 0 1.696457 1.621136 -0.678831 22 1 0 -3.273657 -0.870818 1.627690 23 1 0 -3.858335 -1.992527 0.408970 24 1 0 -4.267766 0.700243 0.086811 25 1 0 -3.846319 -0.284831 -1.313985 26 1 0 0.374104 -0.498358 -1.734586 27 1 0 2.311963 -1.480824 -1.503543 28 1 0 2.780556 -2.078270 0.131252 29 1 0 4.319761 -0.769945 1.356442 30 1 0 4.661175 0.874556 0.753056 31 1 0 3.082786 0.506603 1.502739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7809476 0.4722356 0.4177801 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 285 basis functions, 490 primitive gaussians, 285 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 868.3920574607 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 285 RedAO= T NBF= 285 NBsUse= 285 1.00D-06 NBFU= 285 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -580.436721220 A.U. after 6 cycles Convg = 0.5219D-08 -V/T = 2.0094 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 -0.000004988 -0.000015505 -0.000005204 2 6 -0.000006668 -0.000039572 -0.000013180 3 6 0.000019982 0.000042355 0.000005241 4 6 -0.000013083 0.000001433 0.000009714 5 6 -0.000003640 0.000015968 0.000004765 6 6 -0.000019011 -0.000007571 -0.000008631 7 6 0.000013582 0.000009975 -0.000007388 8 6 -0.000002244 0.000013157 0.000021421 9 6 0.000009282 -0.000024669 0.000021865 10 8 0.000001858 0.000014640 -0.000010138 11 6 0.000005947 -0.000016180 0.000005515 12 8 0.000000867 -0.000002674 -0.000000697 13 6 -0.000002834 -0.000004352 -0.000008093 14 1 0.000000972 0.000006212 -0.000006027 15 1 0.000004788 0.000014686 -0.000000216 16 1 0.000002926 -0.000000042 -0.000002592 17 1 0.000010613 -0.000000977 -0.000000505 18 1 -0.000003255 0.000003370 -0.000001692 19 1 -0.000004972 0.000002153 0.000001501 20 1 -0.000004297 -0.000003418 -0.000004762 21 1 -0.000001933 0.000008201 -0.000001601 22 1 0.000006108 0.000002580 0.000002824 23 1 0.000003987 -0.000001275 0.000003401 24 1 0.000006816 0.000004733 -0.000004656 25 1 0.000009340 0.000000704 0.000001205 26 1 -0.000000622 -0.000004170 -0.000004278 27 1 -0.000006332 -0.000003720 0.000001496 28 1 -0.000002771 -0.000007468 -0.000000896 29 1 -0.000007934 -0.000004787 -0.000000390 30 1 -0.000006465 0.000000197 -0.000001245 31 1 -0.000006018 -0.000003983 0.000003246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042355 RMS 0.000010097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019336 RMS 0.000004049 Search for a local minimum. Step number 21 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 16 17 18 19 20 21 DE= -7.90D-08 DEPred=-6.47D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 2.67D-03 DXMaxT set to 2.23D+00 Eigenvalues --- 0.00332 0.00366 0.00479 0.01050 0.01197 Eigenvalues --- 0.01421 0.01619 0.01867 0.01938 0.02040 Eigenvalues --- 0.02238 0.02891 0.03166 0.03413 0.03777 Eigenvalues --- 0.04785 0.04999 0.05029 0.05206 0.05553 Eigenvalues --- 0.05655 0.05813 0.05989 0.06457 0.06601 Eigenvalues --- 0.06777 0.07203 0.07242 0.07264 0.07449 Eigenvalues --- 0.07616 0.07832 0.08548 0.08882 0.09618 Eigenvalues --- 0.09714 0.10130 0.10312 0.10572 0.10905 Eigenvalues --- 0.11395 0.12680 0.13807 0.14490 0.14753 Eigenvalues --- 0.14906 0.16011 0.16117 0.16310 0.19032 Eigenvalues --- 0.19759 0.22453 0.22920 0.25079 0.25472 Eigenvalues --- 0.26268 0.27874 0.28332 0.28676 0.29454 Eigenvalues --- 0.30290 0.30937 0.31195 0.31747 0.31944 Eigenvalues --- 0.32004 0.32239 0.32300 0.32349 0.32364 Eigenvalues --- 0.32367 0.32396 0.32428 0.32436 0.32495 Eigenvalues --- 0.32517 0.32638 0.32823 0.33180 0.34058 Eigenvalues --- 0.34261 0.34406 0.37723 0.41213 0.44407 Eigenvalues --- 0.45385 0.481931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.31559 -0.30093 -0.03484 0.01210 0.00809 Iteration 1 RMS(Cart)= 0.00041780 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84880 0.00000 0.00000 0.00000 0.00001 2.84881 R2 2.87816 0.00000 -0.00001 -0.00001 -0.00002 2.87814 R3 2.88381 -0.00001 0.00000 -0.00003 -0.00003 2.88378 R4 2.05589 0.00000 0.00000 0.00000 -0.00001 2.05588 R5 2.87721 -0.00001 -0.00002 -0.00005 -0.00007 2.87714 R6 2.88272 0.00001 0.00004 0.00003 0.00007 2.88278 R7 2.05544 0.00000 -0.00001 0.00000 -0.00001 2.05544 R8 2.86825 0.00000 0.00001 -0.00001 0.00000 2.86825 R9 2.85896 -0.00002 -0.00004 -0.00003 -0.00007 2.85889 R10 2.92178 0.00000 -0.00001 0.00002 0.00002 2.92180 R11 2.07632 0.00000 0.00000 -0.00001 -0.00001 2.07631 R12 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 R13 2.92404 0.00000 -0.00002 0.00003 0.00001 2.92405 R14 2.07149 0.00000 0.00001 -0.00001 0.00000 2.07149 R15 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 R16 2.91963 -0.00002 -0.00004 -0.00001 -0.00005 2.91958 R17 2.07089 0.00000 0.00000 -0.00001 -0.00001 2.07088 R18 2.06092 0.00001 0.00000 0.00000 0.00001 2.06093 R19 2.92608 0.00000 -0.00001 0.00002 0.00001 2.92609 R20 2.07007 0.00000 -0.00001 0.00000 -0.00001 2.07006 R21 2.06754 0.00000 0.00002 0.00000 0.00001 2.06755 R22 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 R23 2.07360 0.00000 0.00000 -0.00001 -0.00001 2.07359 R24 2.72460 0.00000 0.00001 -0.00001 0.00000 2.72460 R25 2.08182 0.00000 0.00000 0.00000 0.00000 2.08182 R26 2.64868 -0.00001 -0.00001 -0.00001 -0.00002 2.64866 R27 2.66096 0.00000 0.00000 0.00001 0.00001 2.66097 R28 2.07546 0.00000 0.00001 0.00000 0.00001 2.07547 R29 2.07887 0.00000 0.00000 0.00000 0.00001 2.07888 R30 2.68495 0.00000 0.00000 0.00001 0.00001 2.68496 R31 2.07993 0.00000 0.00000 0.00000 0.00000 2.07993 R32 2.06361 0.00000 0.00001 0.00000 0.00001 2.06362 R33 2.07186 0.00000 0.00000 -0.00001 0.00000 2.07185 A1 2.05437 0.00000 0.00006 0.00001 0.00007 2.05444 A2 2.07665 0.00000 -0.00004 -0.00004 -0.00008 2.07657 A3 1.86939 0.00001 0.00001 0.00005 0.00006 1.86944 A4 2.12514 -0.00001 0.00001 -0.00002 -0.00002 2.12512 A5 2.05479 0.00000 -0.00001 0.00002 0.00000 2.05480 A6 2.03962 -0.00001 -0.00007 -0.00008 -0.00015 2.03947 A7 2.08043 0.00001 0.00007 0.00005 0.00012 2.08055 A8 1.87387 -0.00001 -0.00004 -0.00002 -0.00005 1.87382 A9 2.11927 0.00001 0.00007 0.00005 0.00012 2.11939 A10 2.06251 0.00000 -0.00002 0.00000 -0.00002 2.06249 A11 1.89696 0.00000 -0.00001 0.00000 -0.00001 1.89695 A12 2.08794 0.00000 0.00002 0.00002 0.00004 2.08798 A13 2.10813 0.00000 0.00005 -0.00001 0.00004 2.10817 A14 1.89228 0.00001 -0.00001 0.00005 0.00004 1.89232 A15 2.15692 -0.00001 -0.00004 -0.00003 -0.00007 2.15685 A16 1.81931 -0.00001 0.00002 -0.00001 0.00001 1.81932 A17 1.90501 0.00000 -0.00003 0.00003 -0.00001 1.90501 A18 1.97191 0.00000 0.00001 -0.00003 -0.00002 1.97189 A19 1.93056 0.00000 -0.00001 0.00006 0.00005 1.93061 A20 1.96766 0.00000 0.00000 -0.00004 -0.00004 1.96761 A21 1.86957 0.00000 0.00002 0.00000 0.00001 1.86959 A22 1.83185 0.00000 -0.00002 0.00002 0.00001 1.83186 A23 1.90192 0.00000 0.00002 0.00001 0.00003 1.90195 A24 1.97645 0.00000 -0.00002 -0.00002 -0.00004 1.97641 A25 1.92493 0.00000 0.00001 0.00000 0.00001 1.92494 A26 1.95631 0.00000 -0.00001 0.00000 -0.00001 1.95630 A27 1.87234 0.00000 0.00002 -0.00001 0.00001 1.87236 A28 1.83633 0.00000 -0.00005 0.00002 -0.00003 1.83630 A29 1.92887 0.00000 -0.00002 0.00000 -0.00002 1.92885 A30 1.98502 0.00000 0.00002 -0.00003 -0.00001 1.98501 A31 1.90056 0.00000 -0.00003 -0.00001 -0.00004 1.90052 A32 1.94084 0.00001 0.00005 0.00002 0.00007 1.94091 A33 1.87160 0.00000 0.00002 0.00001 0.00003 1.87162 A34 1.83713 0.00000 0.00001 0.00003 0.00005 1.83717 A35 1.91416 0.00000 -0.00001 0.00001 0.00001 1.91417 A36 1.96831 0.00000 0.00000 -0.00002 -0.00002 1.96829 A37 1.91971 0.00000 0.00000 -0.00001 -0.00001 1.91970 A38 1.96297 0.00000 0.00000 -0.00001 -0.00001 1.96296 A39 1.86207 0.00000 -0.00001 0.00000 -0.00001 1.86206 A40 1.83727 -0.00001 0.00001 -0.00003 -0.00002 1.83724 A41 1.97536 0.00000 0.00000 -0.00001 -0.00001 1.97534 A42 1.89928 0.00000 0.00000 0.00004 0.00004 1.89932 A43 1.95886 0.00000 0.00000 -0.00004 -0.00004 1.95882 A44 1.92542 0.00000 -0.00001 0.00005 0.00004 1.92546 A45 1.86766 0.00000 0.00000 0.00000 0.00000 1.86767 A46 1.82281 0.00000 -0.00002 0.00000 -0.00002 1.82279 A47 1.85972 0.00000 0.00001 -0.00002 -0.00001 1.85971 A48 1.97130 0.00000 0.00002 0.00000 0.00001 1.97132 A49 1.97171 -0.00001 -0.00003 0.00000 -0.00003 1.97168 A50 1.95127 0.00000 0.00001 0.00004 0.00004 1.95132 A51 1.88614 0.00000 0.00002 -0.00002 0.00000 1.88614 A52 2.02483 -0.00001 0.00001 -0.00002 -0.00001 2.02482 A53 2.00401 -0.00001 -0.00002 -0.00002 -0.00005 2.00397 A54 1.93891 0.00001 0.00002 0.00001 0.00003 1.93894 A55 1.84049 0.00000 0.00001 0.00001 0.00002 1.84051 A56 1.83621 0.00000 0.00000 0.00002 0.00002 1.83623 A57 1.92266 0.00000 0.00000 -0.00001 0.00000 1.92266 A58 1.92258 0.00000 -0.00001 -0.00001 -0.00002 1.92256 A59 1.97565 -0.00001 -0.00001 -0.00002 -0.00003 1.97562 A60 1.94043 0.00000 -0.00001 -0.00001 -0.00002 1.94041 A61 1.86744 0.00000 -0.00001 0.00002 0.00001 1.86745 A62 1.95020 -0.00001 -0.00001 -0.00003 -0.00004 1.95016 A63 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A64 1.89447 0.00000 0.00002 0.00001 0.00003 1.89450 A65 1.90887 0.00000 0.00001 0.00000 0.00001 1.90888 D1 -2.96161 0.00000 -0.00003 0.00007 0.00004 -2.96157 D2 -0.29488 0.00000 -0.00009 0.00001 -0.00008 -0.29496 D3 -0.28964 0.00000 -0.00003 0.00004 0.00002 -0.28963 D4 2.37709 0.00000 -0.00008 -0.00002 -0.00011 2.37698 D5 0.04719 0.00000 0.00000 0.00000 0.00001 0.04720 D6 2.66143 -0.00001 -0.00004 -0.00005 -0.00009 2.66134 D7 -2.39181 0.00000 0.00001 -0.00006 -0.00006 -2.39186 D8 0.22244 -0.00001 -0.00004 -0.00011 -0.00016 0.22228 D9 -0.84936 0.00000 -0.00004 -0.00004 -0.00009 -0.84944 D10 1.29611 0.00000 -0.00004 -0.00012 -0.00016 1.29595 D11 -2.91320 0.00000 -0.00004 -0.00010 -0.00014 -2.91334 D12 0.28399 0.00000 -0.00005 -0.00004 -0.00008 0.28391 D13 2.42946 0.00000 -0.00004 -0.00012 -0.00016 2.42930 D14 -1.77985 0.00000 -0.00004 -0.00010 -0.00014 -1.77999 D15 2.75592 0.00000 -0.00004 0.00000 -0.00003 2.75588 D16 -1.38180 0.00000 -0.00003 -0.00008 -0.00011 -1.38191 D17 0.69208 0.00000 -0.00003 -0.00006 -0.00009 0.69199 D18 2.68566 0.00000 0.00010 0.00008 0.00018 2.68584 D19 0.04515 0.00000 0.00010 0.00008 0.00018 0.04532 D20 0.23479 0.00000 0.00009 0.00003 0.00013 0.23492 D21 -2.40572 0.00000 0.00009 0.00004 0.00012 -2.40560 D22 -0.84641 0.00000 0.00006 -0.00013 -0.00007 -0.84648 D23 -2.90808 0.00000 0.00005 -0.00015 -0.00010 -2.90818 D24 1.29285 0.00000 0.00002 -0.00013 -0.00010 1.29275 D25 0.28800 0.00000 0.00004 -0.00014 -0.00010 0.28790 D26 -1.77367 0.00000 0.00003 -0.00016 -0.00013 -1.77380 D27 2.42726 0.00000 0.00000 -0.00014 -0.00014 2.42713 D28 2.76503 0.00000 0.00010 -0.00008 0.00002 2.76505 D29 0.70336 0.00000 0.00008 -0.00009 -0.00001 0.70335 D30 -1.37889 0.00000 0.00006 -0.00007 -0.00002 -1.37891 D31 -0.35802 0.00000 0.00004 0.00003 0.00007 -0.35795 D32 1.70502 0.00000 0.00002 0.00010 0.00013 1.70515 D33 -2.50018 0.00000 0.00002 0.00010 0.00013 -2.50005 D34 0.77365 0.00000 0.00005 0.00004 0.00009 0.77374 D35 2.83669 0.00000 0.00003 0.00012 0.00015 2.83684 D36 -1.36851 0.00000 0.00003 0.00012 0.00015 -1.36836 D37 -2.94681 0.00000 0.00007 0.00007 0.00013 -2.94667 D38 -0.88377 0.00000 0.00005 0.00014 0.00019 -0.88358 D39 1.19422 0.00000 0.00005 0.00014 0.00019 1.19441 D40 0.76793 0.00000 -0.00019 0.00005 -0.00014 0.76780 D41 2.85881 0.00000 -0.00023 0.00005 -0.00019 2.85862 D42 -1.35610 0.00000 -0.00020 0.00001 -0.00018 -1.35629 D43 -0.35951 0.00000 -0.00020 0.00001 -0.00019 -0.35970 D44 1.73136 -0.00001 -0.00024 0.00000 -0.00024 1.73112 D45 -2.48355 -0.00001 -0.00020 -0.00003 -0.00023 -2.48379 D46 -2.98286 0.00000 -0.00024 0.00001 -0.00023 -2.98309 D47 -0.89199 0.00000 -0.00028 0.00000 -0.00028 -0.89227 D48 1.17628 0.00000 -0.00024 -0.00004 -0.00028 1.17601 D49 0.52887 0.00000 -0.00006 -0.00004 -0.00011 0.52876 D50 -1.53561 0.00000 -0.00007 -0.00005 -0.00012 -1.53573 D51 2.67512 0.00000 -0.00005 -0.00005 -0.00010 2.67502 D52 -1.51657 0.00000 -0.00003 -0.00010 -0.00013 -1.51670 D53 2.70213 0.00000 -0.00004 -0.00011 -0.00014 2.70199 D54 0.62968 0.00000 -0.00002 -0.00010 -0.00012 0.62956 D55 2.67381 0.00000 -0.00004 -0.00011 -0.00015 2.67366 D56 0.60933 0.00000 -0.00005 -0.00012 -0.00017 0.60916 D57 -1.46313 0.00000 -0.00003 -0.00011 -0.00014 -1.46327 D58 -0.50863 0.00000 -0.00016 0.00015 -0.00001 -0.50863 D59 1.54026 0.00000 -0.00024 0.00015 -0.00009 1.54017 D60 -2.63683 0.00000 -0.00020 0.00013 -0.00007 -2.63690 D61 1.53740 0.00000 -0.00014 0.00017 0.00003 1.53743 D62 -2.69690 0.00000 -0.00021 0.00017 -0.00005 -2.69695 D63 -0.59081 0.00000 -0.00018 0.00015 -0.00003 -0.59084 D64 -2.66087 0.00000 -0.00012 0.00017 0.00004 -2.66083 D65 -0.61199 0.00000 -0.00019 0.00016 -0.00003 -0.61202 D66 1.49411 0.00000 -0.00016 0.00014 -0.00002 1.49409 D67 0.53432 0.00000 0.00022 -0.00011 0.00011 0.53443 D68 -1.47952 0.00000 0.00024 -0.00009 0.00015 -1.47937 D69 2.67152 0.00000 0.00023 -0.00009 0.00014 2.67166 D70 -1.53368 0.00000 0.00028 -0.00011 0.00017 -1.53351 D71 2.73567 0.00000 0.00030 -0.00009 0.00021 2.73588 D72 0.60352 0.00000 0.00030 -0.00010 0.00020 0.60372 D73 2.69094 0.00000 0.00025 -0.00013 0.00012 2.69106 D74 0.67710 0.00000 0.00026 -0.00011 0.00016 0.67725 D75 -1.45505 0.00000 0.00026 -0.00011 0.00015 -1.45491 D76 -0.50494 0.00000 0.00007 0.00005 0.00012 -0.50481 D77 -2.66094 0.00000 0.00006 0.00012 0.00018 -2.66076 D78 1.54124 0.00000 0.00007 0.00011 0.00018 1.54141 D79 1.55582 0.00000 0.00007 0.00008 0.00015 1.55597 D80 -0.60019 0.00000 0.00007 0.00014 0.00021 -0.59998 D81 -2.68120 0.00000 0.00007 0.00013 0.00021 -2.68099 D82 -2.65460 0.00000 0.00006 0.00006 0.00013 -2.65448 D83 1.47257 0.00000 0.00006 0.00013 0.00018 1.47276 D84 -0.60843 0.00000 0.00006 0.00011 0.00018 -0.60825 D85 2.81961 0.00000 -0.00009 0.00049 0.00041 2.82001 D86 -1.47194 0.00000 -0.00012 0.00048 0.00036 -1.47158 D87 0.69632 0.00000 -0.00012 0.00052 0.00039 0.69671 D88 1.41272 0.00001 0.00009 0.00032 0.00041 1.41313 D89 -0.66806 0.00001 0.00010 0.00030 0.00040 -0.66766 D90 -2.75069 0.00000 0.00009 0.00030 0.00040 -2.75030 D91 1.19016 0.00000 0.00012 -0.00009 0.00003 1.19019 D92 -2.95583 0.00000 0.00012 -0.00007 0.00005 -2.95578 D93 -0.88417 0.00000 0.00011 -0.00008 0.00004 -0.88413 D94 1.03128 0.00000 -0.00002 0.00033 0.00031 1.03160 D95 3.10594 0.00000 -0.00002 0.00034 0.00032 3.10625 D96 -1.08834 0.00000 -0.00003 0.00034 0.00031 -1.08802 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002004 0.001800 NO RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-1.958421D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236165 -0.984217 1.593562 2 6 0 1.664494 -0.339276 0.300034 3 6 0 0.235111 -0.840248 0.454777 4 6 0 -0.158832 -2.225492 -0.024458 5 6 0 1.608799 1.183948 0.237991 6 6 0 0.207094 1.554688 0.778401 7 6 0 0.987943 -3.138488 0.467402 8 6 0 1.507725 -2.475871 1.766775 9 6 0 -0.695461 0.352135 0.423141 10 8 0 -1.226554 0.423327 -0.915385 11 6 0 -2.392491 1.184778 -1.074428 12 8 0 -2.182884 2.574021 -1.168680 13 6 0 -1.520568 2.960133 -2.364915 14 1 0 1.173597 -0.373413 2.491662 15 1 0 2.379791 -0.853402 -0.338007 16 1 0 -1.110014 -2.512254 0.444844 17 1 0 -0.305602 -2.277151 -1.107687 18 1 0 1.710028 1.502059 -0.806125 19 1 0 2.411215 1.669668 0.805642 20 1 0 0.233426 1.668896 1.867978 21 1 0 -0.191175 2.482329 0.365772 22 1 0 1.785027 -3.166383 -0.283493 23 1 0 0.668030 -4.172900 0.624574 24 1 0 2.563754 -2.703312 1.954696 25 1 0 0.941725 -2.840498 2.633236 26 1 0 -1.541709 0.255213 1.121787 27 1 0 -3.070244 1.052953 -0.220309 28 1 0 -2.864589 0.809300 -1.994398 29 1 0 -2.093754 2.654120 -3.253313 30 1 0 -1.443820 4.049349 -2.350006 31 1 0 -0.516129 2.525689 -2.431269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507524 0.000000 3 C 1.523045 1.522516 0.000000 4 C 2.470782 2.643411 1.517813 0.000000 5 C 2.584061 1.525504 2.455887 3.849373 0.000000 6 C 2.858236 2.437201 2.416865 3.881784 1.547342 7 C 2.443508 2.884670 2.418434 1.546150 4.372818 8 C 1.526033 2.596332 2.452784 2.459394 3.967577 9 C 2.624290 2.462233 1.512859 2.670669 2.456788 10 O 3.786949 3.227532 2.368635 2.991659 3.154052 11 C 4.998986 4.546539 3.652875 4.209705 4.211029 12 O 5.655169 5.044476 4.487711 5.333044 4.276434 13 C 6.231133 5.304024 5.047372 5.850023 4.441045 14 H 1.087924 2.246192 2.290762 3.396530 2.773772 15 H 2.248545 1.087691 2.286554 2.902679 2.253219 16 H 3.026385 3.527137 2.145942 1.098738 4.593108 17 H 3.368304 3.101341 2.190515 1.094348 4.177916 18 H 3.487781 2.148529 3.041653 4.242437 1.096184 19 H 3.007436 2.202065 3.340392 4.739882 1.096369 20 H 2.849527 2.922184 2.879747 4.347578 2.187164 21 H 3.944834 3.377764 3.350994 4.724077 2.223067 22 H 2.930261 2.889215 2.891053 2.175077 4.385017 23 H 3.380741 3.974285 3.364940 2.212994 5.452551 24 H 2.201862 3.022456 3.338165 3.399681 4.355434 25 H 2.147881 3.496045 3.040721 2.941562 4.730576 26 H 3.078204 3.362801 2.191352 3.062698 3.401373 27 H 5.097583 4.962540 3.868504 4.388950 4.703258 28 H 5.736405 5.205405 4.281076 4.517937 5.013494 29 H 6.915060 5.975879 5.602156 6.162795 5.297122 30 H 6.933314 5.995361 5.881647 6.814176 4.922066 31 H 5.620431 4.519199 4.497016 5.337988 3.666134 6 7 8 9 10 6 C 0.000000 7 C 4.767845 0.000000 8 C 4.349015 1.548421 0.000000 9 C 1.544976 3.875597 3.828446 0.000000 10 O 2.490831 4.416177 4.803708 1.441797 0.000000 11 C 3.213667 5.700456 6.056771 2.411622 1.401611 12 O 3.246870 6.735255 6.909335 3.111768 2.367322 13 C 3.852341 7.176895 7.469375 3.905856 2.936489 14 H 2.754445 3.431871 2.248873 2.880725 4.243052 15 H 3.430143 2.794198 2.796965 3.389667 3.868995 16 H 4.287896 2.189544 2.932812 2.894313 3.237505 17 H 4.301532 2.212705 3.404435 3.067339 2.859670 18 H 2.184560 4.865999 4.741800 2.935949 3.130353 19 H 2.207286 5.025781 4.350352 3.396121 4.212916 20 H 1.095862 5.063779 4.337416 2.164312 3.380842 21 H 1.090596 5.744061 5.425202 2.189823 2.636829 22 H 5.089794 1.095429 2.181124 4.362581 4.728099 23 H 5.748164 1.094100 2.211248 4.730288 5.204443 24 H 5.006803 2.210114 1.096467 4.722700 5.690314 25 H 4.826774 2.186726 1.097298 4.214000 5.286463 26 H 2.205643 4.283055 4.144137 1.101652 2.068250 27 H 3.462674 5.874522 6.112193 2.558275 2.068515 28 H 4.204671 6.040488 6.637462 3.280032 1.999101 29 H 4.770469 7.542869 8.030488 4.557485 3.345800 30 H 4.328485 8.094211 8.260629 4.681856 3.905557 31 H 3.430434 6.538151 6.836312 3.592235 2.687477 11 12 13 14 15 11 C 0.000000 12 O 1.408124 0.000000 13 C 2.361671 1.420818 0.000000 14 H 5.278442 5.775071 6.477453 0.000000 15 H 5.241295 5.766737 5.819296 3.113249 0.000000 16 H 4.197735 5.442858 6.165251 3.738848 3.942510 17 H 4.042421 5.202094 5.521404 4.332154 3.135411 18 H 4.123508 4.054049 3.872022 3.831521 2.493173 19 H 5.181252 5.081491 5.213122 2.923790 2.770344 20 H 3.973357 3.984859 4.760375 2.333224 3.979352 21 H 2.933191 2.515921 3.074449 3.812778 4.269927 22 H 6.083571 7.034210 7.265911 3.984471 2.388848 23 H 6.399853 7.540850 8.037858 4.263533 3.856910 24 H 6.989793 7.754760 8.210684 2.765736 2.951694 25 H 6.408324 7.316745 8.043116 2.481998 3.852903 26 H 2.532052 3.321780 4.412951 3.105578 4.328763 27 H 1.098292 2.000116 3.261620 5.234453 5.775026 28 H 1.100093 2.064164 2.563154 6.150650 5.745584 29 H 2.644947 2.088074 1.100653 7.269545 6.388609 30 H 3.276102 2.029369 1.092018 7.060698 6.534915 31 H 2.675779 2.091540 1.096376 5.957787 4.917963 16 17 18 19 20 16 H 0.000000 17 H 1.764286 0.000000 18 H 5.062832 4.293731 0.000000 19 H 5.478842 5.159390 1.765658 0.000000 20 H 4.616510 4.971561 3.059251 2.423082 0.000000 21 H 5.079014 4.983656 2.439026 2.761583 1.760278 22 H 3.056079 2.416766 4.698203 4.996570 5.515090 23 H 2.439568 2.746371 5.944562 6.099761 5.988449 24 H 3.976522 4.218176 5.102561 4.523998 4.955215 25 H 3.017687 3.983426 5.592610 5.083414 4.628384 26 H 2.881577 3.593241 3.980610 4.210254 2.388808 27 H 4.122576 4.418176 4.836928 5.610643 3.956585 28 H 4.478968 4.106197 4.776926 6.034449 5.025391 29 H 6.429271 5.667330 4.667411 6.143208 5.710871 30 H 7.139835 6.547022 4.338088 5.521077 5.125534 31 H 5.831432 4.986327 2.940185 4.447438 4.447410 21 22 23 24 25 21 H 0.000000 22 H 6.019541 0.000000 23 H 6.715452 1.756515 0.000000 24 H 6.083189 2.414610 2.742750 0.000000 25 H 5.895535 3.053632 2.425887 1.763580 0.000000 26 H 2.712111 4.974867 4.973766 5.128492 4.246804 27 H 3.267361 6.432763 6.480592 7.112110 6.276749 28 H 3.939108 6.352337 6.645355 7.576325 7.015985 29 H 4.092322 7.598883 8.323080 8.804420 8.605603 30 H 3.376407 8.170845 8.995189 8.954861 8.831393 31 H 2.816188 6.504455 7.457312 7.487645 7.521337 26 27 28 29 30 26 H 0.000000 27 H 2.184956 0.000000 28 H 3.430399 1.802513 0.000000 29 H 5.020061 3.566003 2.362713 0.000000 30 H 5.143773 4.019857 3.555694 1.784668 0.000000 31 H 4.339480 3.685213 2.941447 1.783578 1.785708 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.153301 0.774184 -0.522639 2 6 0 -1.331624 1.060481 0.708422 3 6 0 -1.058348 -0.198038 -0.103677 4 6 0 -1.700504 -1.520644 0.273290 5 6 0 -0.129748 1.983889 0.535292 6 6 0 0.622236 1.433342 -0.699895 7 6 0 -3.172540 -1.156395 0.574972 8 6 0 -3.486920 0.056629 -0.334614 9 6 0 0.319918 -0.081675 -0.716527 10 8 0 1.209460 -0.842184 0.125566 11 6 0 2.435288 -1.207990 -0.447186 12 8 0 3.416938 -0.198495 -0.437386 13 6 0 3.884916 0.114337 0.867166 14 1 0 -2.044002 1.420063 -1.391244 15 1 0 -1.805983 1.012829 1.686065 16 1 0 -1.639446 -2.207667 -0.581986 17 1 0 -1.204829 -2.011264 1.116613 18 1 0 0.503532 1.915696 1.427439 19 1 0 -0.407663 3.037373 0.412987 20 1 0 0.231358 1.883274 -1.619508 21 1 0 1.696359 1.621077 -0.679505 22 1 0 -3.273557 -0.871162 1.627778 23 1 0 -3.858355 -1.992517 0.408795 24 1 0 -4.267634 0.700434 0.087572 25 1 0 -3.846644 -0.284276 -1.313616 26 1 0 0.373784 -0.498492 -1.734858 27 1 0 2.312224 -1.479946 -1.504135 28 1 0 2.780612 -2.078251 0.130398 29 1 0 4.319812 -0.770508 1.356401 30 1 0 4.660679 0.874564 0.754248 31 1 0 3.082333 0.505487 1.503487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7809645 0.4722408 0.4177999 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 285 basis functions, 490 primitive gaussians, 285 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 868.3982962300 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 285 RedAO= T NBF= 285 NBsUse= 285 1.00D-06 NBFU= 285 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -580.436721255 A.U. after 6 cycles Convg = 0.5287D-08 -V/T = 2.0094 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 0.000002166 -0.000010100 0.000000749 2 6 -0.000002591 -0.000008888 -0.000003744 3 6 0.000005287 0.000014506 0.000001697 4 6 -0.000000584 0.000001936 0.000006095 5 6 0.000001314 0.000006612 0.000002746 6 6 -0.000010299 -0.000003091 -0.000005175 7 6 0.000008270 -0.000000025 -0.000004866 8 6 -0.000000186 0.000011523 0.000009842 9 6 0.000007395 -0.000007655 0.000016265 10 8 -0.000002138 0.000002330 -0.000008488 11 6 0.000000448 -0.000011199 0.000002191 12 8 -0.000003865 -0.000001264 -0.000000994 13 6 -0.000003934 -0.000004389 -0.000002873 14 1 0.000000486 0.000004896 -0.000002509 15 1 0.000001873 0.000006645 0.000000040 16 1 0.000003438 -0.000002419 -0.000001101 17 1 0.000007141 -0.000001204 0.000000015 18 1 -0.000003634 0.000002749 -0.000001215 19 1 -0.000004069 0.000003732 -0.000000117 20 1 -0.000003783 0.000001116 -0.000001799 21 1 -0.000003268 0.000004060 -0.000002677 22 1 0.000007036 0.000004432 0.000000699 23 1 0.000006258 0.000001987 0.000002418 24 1 0.000004916 0.000004970 -0.000002594 25 1 0.000006067 0.000001072 0.000001935 26 1 -0.000000092 -0.000003500 -0.000003229 27 1 -0.000003223 -0.000003630 -0.000000296 28 1 -0.000002781 -0.000005491 -0.000001053 29 1 -0.000005726 -0.000004957 -0.000001347 30 1 -0.000007178 -0.000002518 -0.000000727 31 1 -0.000004742 -0.000002233 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016265 RMS 0.000005036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000006721 RMS 0.000001568 Search for a local minimum. Step number 22 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 16 17 18 19 20 21 22 DE= -3.42D-08 DEPred=-1.96D-08 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.74D-03 DXMaxT set to 2.23D+00 Eigenvalues --- 0.00317 0.00373 0.00474 0.01035 0.01184 Eigenvalues --- 0.01403 0.01611 0.01786 0.01930 0.02045 Eigenvalues --- 0.02237 0.02851 0.03177 0.03417 0.03713 Eigenvalues --- 0.04717 0.04995 0.05050 0.05209 0.05570 Eigenvalues --- 0.05644 0.05811 0.05988 0.06459 0.06601 Eigenvalues --- 0.06741 0.07200 0.07238 0.07254 0.07432 Eigenvalues --- 0.07601 0.07856 0.08564 0.08866 0.09470 Eigenvalues --- 0.09651 0.10130 0.10310 0.10572 0.10832 Eigenvalues --- 0.11332 0.12663 0.13788 0.14346 0.14746 Eigenvalues --- 0.14874 0.16019 0.16131 0.16271 0.19038 Eigenvalues --- 0.19773 0.22207 0.22883 0.25075 0.25474 Eigenvalues --- 0.26129 0.27387 0.28286 0.28677 0.29341 Eigenvalues --- 0.30228 0.30835 0.31232 0.31738 0.31937 Eigenvalues --- 0.32002 0.32219 0.32291 0.32354 0.32364 Eigenvalues --- 0.32371 0.32399 0.32427 0.32437 0.32509 Eigenvalues --- 0.32511 0.32648 0.32743 0.33187 0.33905 Eigenvalues --- 0.34265 0.34389 0.37192 0.41257 0.44324 Eigenvalues --- 0.45367 0.482291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.37374 -0.43525 0.03894 0.03117 -0.00860 Iteration 1 RMS(Cart)= 0.00015567 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84881 0.00000 0.00000 0.00001 0.00001 2.84882 R2 2.87814 0.00000 -0.00001 0.00000 -0.00001 2.87813 R3 2.88378 -0.00001 -0.00001 -0.00001 -0.00002 2.88376 R4 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R5 2.87714 0.00000 -0.00002 -0.00002 -0.00004 2.87710 R6 2.88278 0.00000 0.00002 0.00000 0.00002 2.88281 R7 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R8 2.86825 0.00000 0.00000 0.00000 0.00000 2.86825 R9 2.85889 -0.00001 -0.00002 -0.00001 -0.00003 2.85886 R10 2.92180 0.00000 0.00001 0.00000 0.00001 2.92181 R11 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 R12 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 R13 2.92405 0.00000 0.00001 0.00001 0.00002 2.92407 R14 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 R15 2.07184 0.00000 0.00000 0.00000 0.00000 2.07183 R16 2.91958 -0.00001 -0.00001 -0.00001 -0.00001 2.91957 R17 2.07088 0.00000 -0.00001 0.00000 0.00000 2.07088 R18 2.06093 0.00000 0.00000 0.00001 0.00001 2.06094 R19 2.92609 0.00000 0.00001 0.00001 0.00002 2.92611 R20 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R21 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755 R22 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 R23 2.07359 0.00000 -0.00001 0.00000 0.00000 2.07359 R24 2.72460 0.00001 0.00000 0.00002 0.00002 2.72462 R25 2.08182 0.00000 0.00000 -0.00001 -0.00001 2.08181 R26 2.64866 0.00000 -0.00001 0.00000 0.00000 2.64866 R27 2.66097 0.00000 0.00000 0.00000 0.00001 2.66098 R28 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 R29 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 R30 2.68496 0.00000 0.00000 0.00000 0.00000 2.68496 R31 2.07993 0.00000 0.00000 0.00000 0.00000 2.07993 R32 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R33 2.07185 0.00000 0.00000 0.00000 0.00000 2.07185 A1 2.05444 0.00000 0.00001 0.00001 0.00002 2.05446 A2 2.07657 0.00000 -0.00003 -0.00002 -0.00005 2.07652 A3 1.86944 0.00000 0.00003 0.00000 0.00002 1.86947 A4 2.12512 0.00000 -0.00001 -0.00001 -0.00002 2.12510 A5 2.05480 0.00000 0.00001 0.00002 0.00003 2.05482 A6 2.03947 0.00000 -0.00004 0.00001 -0.00003 2.03943 A7 2.08055 0.00000 0.00003 0.00000 0.00003 2.08058 A8 1.87382 0.00000 -0.00001 0.00000 -0.00001 1.87381 A9 2.11939 0.00000 0.00003 0.00000 0.00003 2.11942 A10 2.06249 0.00000 0.00000 -0.00001 -0.00001 2.06248 A11 1.89695 0.00000 0.00000 0.00000 0.00000 1.89694 A12 2.08798 0.00000 0.00001 0.00000 0.00001 2.08799 A13 2.10817 0.00000 0.00000 -0.00002 -0.00002 2.10815 A14 1.89232 0.00000 0.00002 0.00001 0.00003 1.89236 A15 2.15685 0.00000 -0.00002 0.00000 -0.00002 2.15683 A16 1.81932 0.00000 0.00001 -0.00001 0.00000 1.81932 A17 1.90501 0.00000 0.00001 0.00002 0.00003 1.90504 A18 1.97189 0.00000 -0.00002 0.00000 -0.00002 1.97187 A19 1.93061 0.00000 0.00002 0.00000 0.00003 1.93064 A20 1.96761 0.00000 -0.00002 -0.00002 -0.00004 1.96757 A21 1.86959 0.00000 0.00000 0.00000 0.00000 1.86959 A22 1.83186 0.00000 0.00001 0.00000 0.00002 1.83188 A23 1.90195 0.00000 0.00000 0.00000 0.00001 1.90196 A24 1.97641 0.00000 -0.00002 0.00000 -0.00001 1.97640 A25 1.92494 0.00000 0.00000 0.00000 0.00000 1.92493 A26 1.95630 0.00000 0.00000 -0.00001 -0.00001 1.95629 A27 1.87236 0.00000 0.00000 0.00000 0.00000 1.87236 A28 1.83630 0.00000 0.00001 0.00000 0.00001 1.83632 A29 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A30 1.98501 0.00000 -0.00001 -0.00001 -0.00003 1.98498 A31 1.90052 0.00000 0.00000 0.00001 0.00000 1.90052 A32 1.94091 0.00000 0.00001 0.00001 0.00002 1.94093 A33 1.87162 0.00000 0.00000 0.00000 0.00000 1.87162 A34 1.83717 0.00000 0.00003 -0.00002 0.00001 1.83718 A35 1.91417 0.00000 0.00001 -0.00001 0.00000 1.91417 A36 1.96829 0.00000 -0.00001 0.00001 -0.00001 1.96829 A37 1.91970 0.00000 0.00000 -0.00001 -0.00001 1.91968 A38 1.96296 0.00000 -0.00001 0.00001 0.00000 1.96296 A39 1.86206 0.00000 0.00000 0.00001 0.00001 1.86207 A40 1.83724 0.00000 -0.00001 -0.00001 -0.00002 1.83723 A41 1.97534 0.00000 -0.00001 -0.00001 -0.00002 1.97532 A42 1.89932 0.00000 0.00002 0.00003 0.00005 1.89937 A43 1.95882 0.00000 -0.00002 -0.00003 -0.00005 1.95877 A44 1.92546 0.00000 0.00002 0.00001 0.00003 1.92549 A45 1.86767 0.00000 0.00000 0.00001 0.00001 1.86767 A46 1.82279 0.00000 0.00001 0.00001 0.00002 1.82280 A47 1.85971 0.00000 0.00000 0.00001 0.00001 1.85971 A48 1.97132 0.00000 0.00000 -0.00001 -0.00001 1.97131 A49 1.97168 0.00000 -0.00001 0.00001 -0.00001 1.97167 A50 1.95132 0.00000 0.00001 0.00001 0.00002 1.95133 A51 1.88614 0.00000 0.00000 -0.00002 -0.00002 1.88612 A52 2.02482 0.00000 -0.00001 0.00001 0.00000 2.02482 A53 2.00397 0.00000 -0.00001 0.00000 -0.00002 2.00395 A54 1.93894 0.00000 0.00000 0.00002 0.00002 1.93896 A55 1.84051 0.00000 0.00001 0.00001 0.00002 1.84053 A56 1.83623 0.00000 0.00000 -0.00001 -0.00001 1.83623 A57 1.92266 0.00000 0.00001 -0.00002 -0.00001 1.92264 A58 1.92256 0.00000 0.00000 0.00000 -0.00001 1.92255 A59 1.97562 0.00000 -0.00001 -0.00001 -0.00002 1.97560 A60 1.94041 0.00000 -0.00001 0.00000 0.00000 1.94041 A61 1.86745 0.00000 0.00001 -0.00001 -0.00001 1.86745 A62 1.95016 0.00000 -0.00001 0.00000 -0.00001 1.95015 A63 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A64 1.89450 0.00000 0.00001 0.00001 0.00001 1.89451 A65 1.90888 0.00000 0.00000 0.00000 0.00000 1.90888 D1 -2.96157 0.00000 0.00004 -0.00002 0.00002 -2.96155 D2 -0.29496 0.00000 0.00000 -0.00001 -0.00001 -0.29497 D3 -0.28963 0.00000 0.00002 0.00000 0.00002 -0.28961 D4 2.37698 0.00000 -0.00002 0.00002 -0.00001 2.37697 D5 0.04720 0.00000 0.00001 -0.00003 -0.00002 0.04717 D6 2.66134 0.00000 -0.00002 -0.00002 -0.00005 2.66129 D7 -2.39186 0.00000 -0.00003 -0.00005 -0.00007 -2.39194 D8 0.22228 0.00000 -0.00006 -0.00004 -0.00010 0.22218 D9 -0.84944 0.00000 -0.00006 0.00007 0.00001 -0.84943 D10 1.29595 0.00000 -0.00010 0.00003 -0.00007 1.29588 D11 -2.91334 0.00000 -0.00009 0.00005 -0.00004 -2.91338 D12 0.28391 0.00000 -0.00006 0.00006 0.00000 0.28391 D13 2.42930 0.00000 -0.00010 0.00002 -0.00008 2.42923 D14 -1.77999 0.00000 -0.00009 0.00004 -0.00005 -1.78003 D15 2.75588 0.00000 -0.00003 0.00006 0.00003 2.75591 D16 -1.38191 0.00000 -0.00007 0.00002 -0.00005 -1.38196 D17 0.69199 0.00000 -0.00006 0.00004 -0.00002 0.69197 D18 2.68584 0.00000 0.00004 -0.00002 0.00002 2.68586 D19 0.04532 0.00000 0.00005 -0.00001 0.00003 0.04536 D20 0.23492 0.00000 0.00002 0.00000 0.00002 0.23494 D21 -2.40560 0.00000 0.00003 0.00000 0.00003 -2.40557 D22 -0.84648 0.00000 -0.00008 -0.00001 -0.00009 -0.84656 D23 -2.90818 0.00000 -0.00009 -0.00001 -0.00010 -2.90827 D24 1.29275 0.00000 -0.00008 -0.00001 -0.00010 1.29265 D25 0.28790 0.00000 -0.00008 -0.00001 -0.00009 0.28781 D26 -1.77380 0.00000 -0.00010 -0.00001 -0.00010 -1.77390 D27 2.42713 0.00000 -0.00009 -0.00001 -0.00010 2.42703 D28 2.76505 0.00000 -0.00005 -0.00002 -0.00007 2.76498 D29 0.70335 0.00000 -0.00006 -0.00002 -0.00008 0.70327 D30 -1.37891 0.00000 -0.00005 -0.00003 -0.00008 -1.37899 D31 -0.35795 0.00000 0.00005 -0.00002 0.00003 -0.35792 D32 1.70515 0.00000 0.00008 -0.00001 0.00008 1.70523 D33 -2.50005 0.00000 0.00008 0.00001 0.00009 -2.49996 D34 0.77374 0.00000 0.00006 -0.00001 0.00004 0.77378 D35 2.83684 0.00000 0.00009 0.00000 0.00009 2.83693 D36 -1.36836 0.00000 0.00009 0.00001 0.00010 -1.36826 D37 -2.94667 0.00000 0.00007 -0.00002 0.00005 -2.94663 D38 -0.88358 0.00000 0.00010 -0.00001 0.00009 -0.88348 D39 1.19441 0.00000 0.00010 0.00001 0.00011 1.19452 D40 0.76780 0.00000 0.00003 0.00004 0.00007 0.76787 D41 2.85862 0.00000 0.00002 0.00006 0.00007 2.85869 D42 -1.35629 0.00000 0.00001 0.00003 0.00004 -1.35625 D43 -0.35970 0.00000 0.00001 0.00003 0.00004 -0.35967 D44 1.73112 0.00000 0.00000 0.00004 0.00004 1.73116 D45 -2.48379 0.00000 -0.00001 0.00002 0.00001 -2.48378 D46 -2.98309 0.00000 0.00000 0.00004 0.00005 -2.98305 D47 -0.89227 0.00000 -0.00001 0.00006 0.00005 -0.89222 D48 1.17601 0.00000 -0.00002 0.00004 0.00002 1.17602 D49 0.52876 0.00000 -0.00008 0.00005 -0.00003 0.52874 D50 -1.53573 0.00000 -0.00009 0.00008 -0.00002 -1.53575 D51 2.67502 0.00000 -0.00008 0.00006 -0.00002 2.67500 D52 -1.51670 0.00000 -0.00011 0.00003 -0.00007 -1.51677 D53 2.70199 0.00000 -0.00012 0.00005 -0.00006 2.70192 D54 0.62956 0.00000 -0.00011 0.00004 -0.00007 0.62948 D55 2.67366 0.00000 -0.00011 0.00004 -0.00007 2.67359 D56 0.60916 0.00000 -0.00012 0.00006 -0.00006 0.60910 D57 -1.46327 0.00000 -0.00011 0.00004 -0.00007 -1.46334 D58 -0.50863 0.00000 0.00009 0.00003 0.00012 -0.50852 D59 1.54017 0.00000 0.00009 0.00004 0.00013 1.54030 D60 -2.63690 0.00000 0.00008 0.00003 0.00011 -2.63680 D61 1.53743 0.00000 0.00011 0.00003 0.00013 1.53757 D62 -2.69695 0.00000 0.00011 0.00004 0.00014 -2.69680 D63 -0.59084 0.00000 0.00009 0.00003 0.00012 -0.59071 D64 -2.66083 0.00000 0.00010 0.00003 0.00013 -2.66070 D65 -0.61202 0.00000 0.00010 0.00003 0.00014 -0.61188 D66 1.49409 0.00000 0.00009 0.00003 0.00012 1.49421 D67 0.53443 0.00000 -0.00006 -0.00003 -0.00010 0.53433 D68 -1.47937 0.00000 -0.00006 -0.00005 -0.00011 -1.47948 D69 2.67166 0.00000 -0.00006 -0.00003 -0.00009 2.67156 D70 -1.53351 0.00000 -0.00007 -0.00004 -0.00011 -1.53361 D71 2.73588 0.00000 -0.00006 -0.00006 -0.00012 2.73576 D72 0.60372 0.00000 -0.00006 -0.00004 -0.00010 0.60362 D73 2.69106 0.00000 -0.00007 -0.00005 -0.00012 2.69094 D74 0.67725 0.00000 -0.00007 -0.00006 -0.00013 0.67712 D75 -1.45491 0.00000 -0.00006 -0.00005 -0.00011 -1.45502 D76 -0.50481 0.00000 0.00009 -0.00007 0.00002 -0.50480 D77 -2.66076 0.00000 0.00012 -0.00004 0.00008 -2.66068 D78 1.54141 0.00000 0.00012 -0.00004 0.00008 1.54149 D79 1.55597 0.00000 0.00011 -0.00010 0.00001 1.55598 D80 -0.59998 0.00000 0.00014 -0.00006 0.00007 -0.59991 D81 -2.68099 0.00000 0.00014 -0.00006 0.00007 -2.68092 D82 -2.65448 0.00000 0.00009 -0.00008 0.00002 -2.65446 D83 1.47276 0.00000 0.00012 -0.00005 0.00008 1.47283 D84 -0.60825 0.00000 0.00012 -0.00004 0.00008 -0.60817 D85 2.82001 0.00000 0.00004 0.00005 0.00008 2.82010 D86 -1.47158 0.00000 0.00004 0.00006 0.00010 -1.47148 D87 0.69671 0.00000 0.00004 0.00006 0.00010 0.69682 D88 1.41313 0.00000 0.00009 0.00009 0.00017 1.41330 D89 -0.66766 0.00000 0.00009 0.00008 0.00017 -0.66748 D90 -2.75030 0.00000 0.00009 0.00007 0.00016 -2.75013 D91 1.19019 0.00000 0.00004 -0.00004 0.00000 1.19019 D92 -2.95578 0.00000 0.00003 -0.00002 0.00001 -2.95576 D93 -0.88413 0.00000 0.00003 -0.00003 -0.00001 -0.88414 D94 1.03160 0.00000 0.00008 0.00004 0.00012 1.03172 D95 3.10625 0.00000 0.00008 0.00004 0.00012 3.10637 D96 -1.08802 0.00000 0.00008 0.00003 0.00011 -1.08791 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000711 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-3.054608D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.523 -DE/DX = 0.0 ! ! R3 R(1,8) 1.526 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0879 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5225 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5255 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0877 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5178 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5129 -DE/DX = 0.0 ! ! R10 R(4,7) 1.5461 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0987 -DE/DX = 0.0 ! ! R12 R(4,17) 1.0943 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5473 -DE/DX = 0.0 ! ! R14 R(5,18) 1.0962 -DE/DX = 0.0 ! ! R15 R(5,19) 1.0964 -DE/DX = 0.0 ! ! R16 R(6,9) 1.545 -DE/DX = 0.0 ! ! R17 R(6,20) 1.0959 -DE/DX = 0.0 ! ! R18 R(6,21) 1.0906 -DE/DX = 0.0 ! ! R19 R(7,8) 1.5484 -DE/DX = 0.0 ! ! R20 R(7,22) 1.0954 -DE/DX = 0.0 ! ! R21 R(7,23) 1.0941 -DE/DX = 0.0 ! ! R22 R(8,24) 1.0965 -DE/DX = 0.0 ! ! R23 R(8,25) 1.0973 -DE/DX = 0.0 ! ! R24 R(9,10) 1.4418 -DE/DX = 0.0 ! ! R25 R(9,26) 1.1017 -DE/DX = 0.0 ! ! R26 R(10,11) 1.4016 -DE/DX = 0.0 ! ! R27 R(11,12) 1.4081 -DE/DX = 0.0 ! ! R28 R(11,27) 1.0983 -DE/DX = 0.0 ! ! R29 R(11,28) 1.1001 -DE/DX = 0.0 ! ! R30 R(12,13) 1.4208 -DE/DX = 0.0 ! ! R31 R(13,29) 1.1007 -DE/DX = 0.0 ! ! R32 R(13,30) 1.092 -DE/DX = 0.0 ! ! R33 R(13,31) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,8) 117.7108 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.9785 -DE/DX = 0.0 ! ! A3 A(3,1,8) 107.1113 -DE/DX = 0.0 ! ! A4 A(3,1,14) 121.7605 -DE/DX = 0.0 ! ! A5 A(8,1,14) 117.7312 -DE/DX = 0.0 ! ! A6 A(1,2,5) 116.8528 -DE/DX = 0.0 ! ! A7 A(1,2,15) 119.2069 -DE/DX = 0.0 ! ! A8 A(3,2,5) 107.362 -DE/DX = 0.0 ! ! A9 A(3,2,15) 121.4323 -DE/DX = 0.0 ! ! A10 A(5,2,15) 118.1721 -DE/DX = 0.0 ! ! A11 A(1,3,4) 108.6872 -DE/DX = 0.0 ! ! A12 A(1,3,9) 119.6323 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.7893 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.4222 -DE/DX = 0.0 ! ! A15 A(4,3,9) 123.5781 -DE/DX = 0.0 ! ! A16 A(3,4,7) 104.2394 -DE/DX = 0.0 ! ! A17 A(3,4,16) 109.149 -DE/DX = 0.0 ! ! A18 A(3,4,17) 112.9809 -DE/DX = 0.0 ! ! A19 A(7,4,16) 110.6157 -DE/DX = 0.0 ! ! A20 A(7,4,17) 112.736 -DE/DX = 0.0 ! ! A21 A(16,4,17) 107.1193 -DE/DX = 0.0 ! ! A22 A(2,5,6) 104.9579 -DE/DX = 0.0 ! ! A23 A(2,5,18) 108.9736 -DE/DX = 0.0 ! ! A24 A(2,5,19) 113.2402 -DE/DX = 0.0 ! ! A25 A(6,5,18) 110.2908 -DE/DX = 0.0 ! ! A26 A(6,5,19) 112.0877 -DE/DX = 0.0 ! ! A27 A(18,5,19) 107.2781 -DE/DX = 0.0 ! ! A28 A(5,6,9) 105.2125 -DE/DX = 0.0 ! ! A29 A(5,6,20) 110.5149 -DE/DX = 0.0 ! ! A30 A(5,6,21) 113.7328 -DE/DX = 0.0 ! ! A31 A(9,6,20) 108.8919 -DE/DX = 0.0 ! ! A32 A(9,6,21) 111.2062 -DE/DX = 0.0 ! ! A33 A(20,6,21) 107.2361 -DE/DX = 0.0 ! ! A34 A(4,7,8) 105.2623 -DE/DX = 0.0 ! ! A35 A(4,7,22) 109.6738 -DE/DX = 0.0 ! ! A36 A(4,7,23) 112.7749 -DE/DX = 0.0 ! ! A37 A(8,7,22) 109.9905 -DE/DX = 0.0 ! ! A38 A(8,7,23) 112.4694 -DE/DX = 0.0 ! ! A39 A(22,7,23) 106.6879 -DE/DX = 0.0 ! ! A40 A(1,8,7) 105.2663 -DE/DX = 0.0 ! ! A41 A(1,8,24) 113.1787 -DE/DX = 0.0 ! ! A42 A(1,8,25) 108.823 -DE/DX = 0.0 ! ! A43 A(7,8,24) 112.2322 -DE/DX = 0.0 ! ! A44 A(7,8,25) 110.3208 -DE/DX = 0.0 ! ! A45 A(24,8,25) 107.0094 -DE/DX = 0.0 ! ! A46 A(3,9,6) 104.438 -DE/DX = 0.0 ! ! A47 A(3,9,10) 106.5534 -DE/DX = 0.0 ! ! A48 A(3,9,26) 112.9483 -DE/DX = 0.0 ! ! A49 A(6,9,10) 112.9688 -DE/DX = 0.0 ! ! A50 A(6,9,26) 111.8022 -DE/DX = 0.0 ! ! A51 A(10,9,26) 108.0679 -DE/DX = 0.0 ! ! A52 A(9,10,11) 116.0138 -DE/DX = 0.0 ! ! A53 A(10,11,12) 114.819 -DE/DX = 0.0 ! ! A54 A(10,11,27) 111.0931 -DE/DX = 0.0 ! ! A55 A(10,11,28) 105.4533 -DE/DX = 0.0 ! ! A56 A(12,11,27) 105.2083 -DE/DX = 0.0 ! ! A57 A(12,11,28) 110.16 -DE/DX = 0.0 ! ! A58 A(27,11,28) 110.1547 -DE/DX = 0.0 ! ! A59 A(11,12,13) 113.1945 -DE/DX = 0.0 ! ! A60 A(12,13,29) 111.1775 -DE/DX = 0.0 ! ! A61 A(12,13,30) 106.9971 -DE/DX = 0.0 ! ! A62 A(12,13,31) 111.7362 -DE/DX = 0.0 ! ! A63 A(29,13,30) 108.9616 -DE/DX = 0.0 ! ! A64 A(29,13,31) 108.5468 -DE/DX = 0.0 ! ! A65 A(30,13,31) 109.3706 -DE/DX = 0.0 ! ! D1 D(8,1,2,5) -169.6853 -DE/DX = 0.0 ! ! D2 D(8,1,2,15) -16.8999 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -16.5944 -DE/DX = 0.0 ! ! D4 D(14,1,2,15) 136.191 -DE/DX = 0.0 ! ! D5 D(8,1,3,4) 2.7041 -DE/DX = 0.0 ! ! D6 D(8,1,3,9) 152.4836 -DE/DX = 0.0 ! ! D7 D(14,1,3,4) -137.0438 -DE/DX = 0.0 ! ! D8 D(14,1,3,9) 12.7357 -DE/DX = 0.0 ! ! D9 D(2,1,8,7) -48.6695 -DE/DX = 0.0 ! ! D10 D(2,1,8,24) 74.2526 -DE/DX = 0.0 ! ! D11 D(2,1,8,25) -166.9219 -DE/DX = 0.0 ! ! D12 D(3,1,8,7) 16.2668 -DE/DX = 0.0 ! ! D13 D(3,1,8,24) 139.1889 -DE/DX = 0.0 ! ! D14 D(3,1,8,25) -101.9856 -DE/DX = 0.0 ! ! D15 D(14,1,8,7) 157.9005 -DE/DX = 0.0 ! ! D16 D(14,1,8,24) -79.1775 -DE/DX = 0.0 ! ! D17 D(14,1,8,25) 39.648 -DE/DX = 0.0 ! ! D18 D(5,2,3,4) 153.8872 -DE/DX = 0.0 ! ! D19 D(5,2,3,9) 2.5968 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) 13.4599 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) -137.8305 -DE/DX = 0.0 ! ! D22 D(1,2,5,6) -48.4996 -DE/DX = 0.0 ! ! D23 D(1,2,5,18) -166.6264 -DE/DX = 0.0 ! ! D24 D(1,2,5,19) 74.0691 -DE/DX = 0.0 ! ! D25 D(3,2,5,6) 16.4955 -DE/DX = 0.0 ! ! D26 D(3,2,5,18) -101.6313 -DE/DX = 0.0 ! ! D27 D(3,2,5,19) 139.0642 -DE/DX = 0.0 ! ! D28 D(15,2,5,6) 158.4256 -DE/DX = 0.0 ! ! D29 D(15,2,5,18) 40.2988 -DE/DX = 0.0 ! ! D30 D(15,2,5,19) -79.0057 -DE/DX = 0.0 ! ! D31 D(1,3,4,7) -20.5089 -DE/DX = 0.0 ! ! D32 D(1,3,4,16) 97.6979 -DE/DX = 0.0 ! ! D33 D(1,3,4,17) -143.2422 -DE/DX = 0.0 ! ! D34 D(2,3,4,7) 44.332 -DE/DX = 0.0 ! ! D35 D(2,3,4,16) 162.5387 -DE/DX = 0.0 ! ! D36 D(2,3,4,17) -78.4014 -DE/DX = 0.0 ! ! D37 D(9,3,4,7) -168.8319 -DE/DX = 0.0 ! ! D38 D(9,3,4,16) -50.6252 -DE/DX = 0.0 ! ! D39 D(9,3,4,17) 68.4348 -DE/DX = 0.0 ! ! D40 D(1,3,9,6) 43.9915 -DE/DX = 0.0 ! ! D41 D(1,3,9,10) 163.7869 -DE/DX = 0.0 ! ! D42 D(1,3,9,26) -77.7096 -DE/DX = 0.0 ! ! D43 D(2,3,9,6) -20.6093 -DE/DX = 0.0 ! ! D44 D(2,3,9,10) 99.1861 -DE/DX = 0.0 ! ! D45 D(2,3,9,26) -142.3105 -DE/DX = 0.0 ! ! D46 D(4,3,9,6) -170.9187 -DE/DX = 0.0 ! ! D47 D(4,3,9,10) -51.1233 -DE/DX = 0.0 ! ! D48 D(4,3,9,26) 67.3802 -DE/DX = 0.0 ! ! D49 D(3,4,7,8) 30.296 -DE/DX = 0.0 ! ! D50 D(3,4,7,22) -87.9911 -DE/DX = 0.0 ! ! D51 D(3,4,7,23) 153.2674 -DE/DX = 0.0 ! ! D52 D(16,4,7,8) -86.9005 -DE/DX = 0.0 ! ! D53 D(16,4,7,22) 154.8124 -DE/DX = 0.0 ! ! D54 D(16,4,7,23) 36.0709 -DE/DX = 0.0 ! ! D55 D(17,4,7,8) 153.1894 -DE/DX = 0.0 ! ! D56 D(17,4,7,22) 34.9023 -DE/DX = 0.0 ! ! D57 D(17,4,7,23) -83.8392 -DE/DX = 0.0 ! ! D58 D(2,5,6,9) -29.1426 -DE/DX = 0.0 ! ! D59 D(2,5,6,20) 88.2453 -DE/DX = 0.0 ! ! D60 D(2,5,6,21) -151.0835 -DE/DX = 0.0 ! ! D61 D(18,5,6,9) 88.0884 -DE/DX = 0.0 ! ! D62 D(18,5,6,20) -154.5238 -DE/DX = 0.0 ! ! D63 D(18,5,6,21) -33.8525 -DE/DX = 0.0 ! ! D64 D(19,5,6,9) -152.4541 -DE/DX = 0.0 ! ! D65 D(19,5,6,20) -35.0662 -DE/DX = 0.0 ! ! D66 D(19,5,6,21) 85.6051 -DE/DX = 0.0 ! ! D67 D(5,6,9,3) 30.6207 -DE/DX = 0.0 ! ! D68 D(5,6,9,10) -84.7616 -DE/DX = 0.0 ! ! D69 D(5,6,9,26) 153.0746 -DE/DX = 0.0 ! ! D70 D(20,6,9,3) -87.8634 -DE/DX = 0.0 ! ! D71 D(20,6,9,10) 156.7543 -DE/DX = 0.0 ! ! D72 D(20,6,9,26) 34.5906 -DE/DX = 0.0 ! ! D73 D(21,6,9,3) 154.1861 -DE/DX = 0.0 ! ! D74 D(21,6,9,10) 38.8038 -DE/DX = 0.0 ! ! D75 D(21,6,9,26) -83.3599 -DE/DX = 0.0 ! ! D76 D(4,7,8,1) -28.9235 -DE/DX = 0.0 ! ! D77 D(4,7,8,24) -152.4503 -DE/DX = 0.0 ! ! D78 D(4,7,8,25) 88.3165 -DE/DX = 0.0 ! ! D79 D(22,7,8,1) 89.1504 -DE/DX = 0.0 ! ! D80 D(22,7,8,24) -34.3764 -DE/DX = 0.0 ! ! D81 D(22,7,8,25) -153.6096 -DE/DX = 0.0 ! ! D82 D(23,7,8,1) -152.0905 -DE/DX = 0.0 ! ! D83 D(23,7,8,24) 84.3828 -DE/DX = 0.0 ! ! D84 D(23,7,8,25) -34.8504 -DE/DX = 0.0 ! ! D85 D(3,9,10,11) 161.5748 -DE/DX = 0.0 ! ! D86 D(6,9,10,11) -84.3154 -DE/DX = 0.0 ! ! D87 D(26,9,10,11) 39.9186 -DE/DX = 0.0 ! ! D88 D(9,10,11,12) 80.9663 -DE/DX = 0.0 ! ! D89 D(9,10,11,27) -38.2539 -DE/DX = 0.0 ! ! D90 D(9,10,11,28) -157.5803 -DE/DX = 0.0 ! ! D91 D(10,11,12,13) 68.1928 -DE/DX = 0.0 ! ! D92 D(27,11,12,13) -169.3535 -DE/DX = 0.0 ! ! D93 D(28,11,12,13) -50.657 -DE/DX = 0.0 ! ! D94 D(11,12,13,29) 59.1062 -DE/DX = 0.0 ! ! D95 D(11,12,13,30) 177.9753 -DE/DX = 0.0 ! ! D96 D(11,12,13,31) -62.3392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236165 -0.984217 1.593562 2 6 0 1.664494 -0.339276 0.300034 3 6 0 0.235111 -0.840248 0.454777 4 6 0 -0.158832 -2.225492 -0.024458 5 6 0 1.608799 1.183948 0.237991 6 6 0 0.207094 1.554688 0.778401 7 6 0 0.987943 -3.138488 0.467402 8 6 0 1.507725 -2.475871 1.766775 9 6 0 -0.695461 0.352135 0.423141 10 8 0 -1.226554 0.423327 -0.915385 11 6 0 -2.392491 1.184778 -1.074428 12 8 0 -2.182884 2.574021 -1.168680 13 6 0 -1.520568 2.960133 -2.364915 14 1 0 1.173597 -0.373413 2.491662 15 1 0 2.379791 -0.853402 -0.338007 16 1 0 -1.110014 -2.512254 0.444844 17 1 0 -0.305602 -2.277151 -1.107687 18 1 0 1.710028 1.502059 -0.806125 19 1 0 2.411215 1.669668 0.805642 20 1 0 0.233426 1.668896 1.867978 21 1 0 -0.191175 2.482329 0.365772 22 1 0 1.785027 -3.166383 -0.283493 23 1 0 0.668030 -4.172900 0.624574 24 1 0 2.563754 -2.703312 1.954696 25 1 0 0.941725 -2.840498 2.633236 26 1 0 -1.541709 0.255213 1.121787 27 1 0 -3.070244 1.052953 -0.220309 28 1 0 -2.864589 0.809300 -1.994398 29 1 0 -2.093754 2.654120 -3.253313 30 1 0 -1.443820 4.049349 -2.350006 31 1 0 -0.516129 2.525689 -2.431269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507524 0.000000 3 C 1.523045 1.522516 0.000000 4 C 2.470782 2.643411 1.517813 0.000000 5 C 2.584061 1.525504 2.455887 3.849373 0.000000 6 C 2.858236 2.437201 2.416865 3.881784 1.547342 7 C 2.443508 2.884670 2.418434 1.546150 4.372818 8 C 1.526033 2.596332 2.452784 2.459394 3.967577 9 C 2.624290 2.462233 1.512859 2.670669 2.456788 10 O 3.786949 3.227532 2.368635 2.991659 3.154052 11 C 4.998986 4.546539 3.652875 4.209705 4.211029 12 O 5.655169 5.044476 4.487711 5.333044 4.276434 13 C 6.231133 5.304024 5.047372 5.850023 4.441045 14 H 1.087924 2.246192 2.290762 3.396530 2.773772 15 H 2.248545 1.087691 2.286554 2.902679 2.253219 16 H 3.026385 3.527137 2.145942 1.098738 4.593108 17 H 3.368304 3.101341 2.190515 1.094348 4.177916 18 H 3.487781 2.148529 3.041653 4.242437 1.096184 19 H 3.007436 2.202065 3.340392 4.739882 1.096369 20 H 2.849527 2.922184 2.879747 4.347578 2.187164 21 H 3.944834 3.377764 3.350994 4.724077 2.223067 22 H 2.930261 2.889215 2.891053 2.175077 4.385017 23 H 3.380741 3.974285 3.364940 2.212994 5.452551 24 H 2.201862 3.022456 3.338165 3.399681 4.355434 25 H 2.147881 3.496045 3.040721 2.941562 4.730576 26 H 3.078204 3.362801 2.191352 3.062698 3.401373 27 H 5.097583 4.962540 3.868504 4.388950 4.703258 28 H 5.736405 5.205405 4.281076 4.517937 5.013494 29 H 6.915060 5.975879 5.602156 6.162795 5.297122 30 H 6.933314 5.995361 5.881647 6.814176 4.922066 31 H 5.620431 4.519199 4.497016 5.337988 3.666134 6 7 8 9 10 6 C 0.000000 7 C 4.767845 0.000000 8 C 4.349015 1.548421 0.000000 9 C 1.544976 3.875597 3.828446 0.000000 10 O 2.490831 4.416177 4.803708 1.441797 0.000000 11 C 3.213667 5.700456 6.056771 2.411622 1.401611 12 O 3.246870 6.735255 6.909335 3.111768 2.367322 13 C 3.852341 7.176895 7.469375 3.905856 2.936489 14 H 2.754445 3.431871 2.248873 2.880725 4.243052 15 H 3.430143 2.794198 2.796965 3.389667 3.868995 16 H 4.287896 2.189544 2.932812 2.894313 3.237505 17 H 4.301532 2.212705 3.404435 3.067339 2.859670 18 H 2.184560 4.865999 4.741800 2.935949 3.130353 19 H 2.207286 5.025781 4.350352 3.396121 4.212916 20 H 1.095862 5.063779 4.337416 2.164312 3.380842 21 H 1.090596 5.744061 5.425202 2.189823 2.636829 22 H 5.089794 1.095429 2.181124 4.362581 4.728099 23 H 5.748164 1.094100 2.211248 4.730288 5.204443 24 H 5.006803 2.210114 1.096467 4.722700 5.690314 25 H 4.826774 2.186726 1.097298 4.214000 5.286463 26 H 2.205643 4.283055 4.144137 1.101652 2.068250 27 H 3.462674 5.874522 6.112193 2.558275 2.068515 28 H 4.204671 6.040488 6.637462 3.280032 1.999101 29 H 4.770469 7.542869 8.030488 4.557485 3.345800 30 H 4.328485 8.094211 8.260629 4.681856 3.905557 31 H 3.430434 6.538151 6.836312 3.592235 2.687477 11 12 13 14 15 11 C 0.000000 12 O 1.408124 0.000000 13 C 2.361671 1.420818 0.000000 14 H 5.278442 5.775071 6.477453 0.000000 15 H 5.241295 5.766737 5.819296 3.113249 0.000000 16 H 4.197735 5.442858 6.165251 3.738848 3.942510 17 H 4.042421 5.202094 5.521404 4.332154 3.135411 18 H 4.123508 4.054049 3.872022 3.831521 2.493173 19 H 5.181252 5.081491 5.213122 2.923790 2.770344 20 H 3.973357 3.984859 4.760375 2.333224 3.979352 21 H 2.933191 2.515921 3.074449 3.812778 4.269927 22 H 6.083571 7.034210 7.265911 3.984471 2.388848 23 H 6.399853 7.540850 8.037858 4.263533 3.856910 24 H 6.989793 7.754760 8.210684 2.765736 2.951694 25 H 6.408324 7.316745 8.043116 2.481998 3.852903 26 H 2.532052 3.321780 4.412951 3.105578 4.328763 27 H 1.098292 2.000116 3.261620 5.234453 5.775026 28 H 1.100093 2.064164 2.563154 6.150650 5.745584 29 H 2.644947 2.088074 1.100653 7.269545 6.388609 30 H 3.276102 2.029369 1.092018 7.060698 6.534915 31 H 2.675779 2.091540 1.096376 5.957787 4.917963 16 17 18 19 20 16 H 0.000000 17 H 1.764286 0.000000 18 H 5.062832 4.293731 0.000000 19 H 5.478842 5.159390 1.765658 0.000000 20 H 4.616510 4.971561 3.059251 2.423082 0.000000 21 H 5.079014 4.983656 2.439026 2.761583 1.760278 22 H 3.056079 2.416766 4.698203 4.996570 5.515090 23 H 2.439568 2.746371 5.944562 6.099761 5.988449 24 H 3.976522 4.218176 5.102561 4.523998 4.955215 25 H 3.017687 3.983426 5.592610 5.083414 4.628384 26 H 2.881577 3.593241 3.980610 4.210254 2.388808 27 H 4.122576 4.418176 4.836928 5.610643 3.956585 28 H 4.478968 4.106197 4.776926 6.034449 5.025391 29 H 6.429271 5.667330 4.667411 6.143208 5.710871 30 H 7.139835 6.547022 4.338088 5.521077 5.125534 31 H 5.831432 4.986327 2.940185 4.447438 4.447410 21 22 23 24 25 21 H 0.000000 22 H 6.019541 0.000000 23 H 6.715452 1.756515 0.000000 24 H 6.083189 2.414610 2.742750 0.000000 25 H 5.895535 3.053632 2.425887 1.763580 0.000000 26 H 2.712111 4.974867 4.973766 5.128492 4.246804 27 H 3.267361 6.432763 6.480592 7.112110 6.276749 28 H 3.939108 6.352337 6.645355 7.576325 7.015985 29 H 4.092322 7.598883 8.323080 8.804420 8.605603 30 H 3.376407 8.170845 8.995189 8.954861 8.831393 31 H 2.816188 6.504455 7.457312 7.487645 7.521337 26 27 28 29 30 26 H 0.000000 27 H 2.184956 0.000000 28 H 3.430399 1.802513 0.000000 29 H 5.020061 3.566003 2.362713 0.000000 30 H 5.143773 4.019857 3.555694 1.784668 0.000000 31 H 4.339480 3.685213 2.941447 1.783578 1.785708 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.153301 0.774184 -0.522639 2 6 0 -1.331624 1.060481 0.708422 3 6 0 -1.058348 -0.198038 -0.103677 4 6 0 -1.700504 -1.520644 0.273290 5 6 0 -0.129748 1.983889 0.535292 6 6 0 0.622236 1.433342 -0.699895 7 6 0 -3.172540 -1.156395 0.574972 8 6 0 -3.486920 0.056629 -0.334614 9 6 0 0.319918 -0.081675 -0.716527 10 8 0 1.209460 -0.842184 0.125566 11 6 0 2.435288 -1.207990 -0.447186 12 8 0 3.416938 -0.198495 -0.437386 13 6 0 3.884916 0.114337 0.867166 14 1 0 -2.044002 1.420063 -1.391244 15 1 0 -1.805983 1.012829 1.686065 16 1 0 -1.639446 -2.207667 -0.581986 17 1 0 -1.204829 -2.011264 1.116613 18 1 0 0.503532 1.915696 1.427439 19 1 0 -0.407663 3.037373 0.412987 20 1 0 0.231358 1.883274 -1.619508 21 1 0 1.696359 1.621077 -0.679505 22 1 0 -3.273557 -0.871162 1.627778 23 1 0 -3.858355 -1.992517 0.408795 24 1 0 -4.267634 0.700434 0.087572 25 1 0 -3.846644 -0.284276 -1.313616 26 1 0 0.373784 -0.498492 -1.734858 27 1 0 2.312224 -1.479946 -1.504135 28 1 0 2.780612 -2.078251 0.130398 29 1 0 4.319812 -0.770508 1.356401 30 1 0 4.660679 0.874564 0.754248 31 1 0 3.082333 0.505487 1.503487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7809645 0.4722408 0.4177999 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14957 -19.14624 -10.27289 -10.23115 -10.22411 Alpha occ. eigenvalues -- -10.18267 -10.18214 -10.18008 -10.17898 -10.17754 Alpha occ. eigenvalues -- -10.17700 -10.17507 -10.17248 -1.05775 -1.00183 Alpha occ. eigenvalues -- -0.88732 -0.79241 -0.73730 -0.71729 -0.70207 Alpha occ. eigenvalues -- -0.68305 -0.63015 -0.59423 -0.58401 -0.53524 Alpha occ. eigenvalues -- -0.53102 -0.50198 -0.49770 -0.48104 -0.47329 Alpha occ. eigenvalues -- -0.45076 -0.44480 -0.42819 -0.41870 -0.41074 Alpha occ. eigenvalues -- -0.39966 -0.38772 -0.36928 -0.35665 -0.34731 Alpha occ. eigenvalues -- -0.34293 -0.33258 -0.32963 -0.32170 -0.32015 Alpha occ. eigenvalues -- -0.29862 -0.26829 -0.26444 -0.25481 -0.25303 Alpha virt. eigenvalues -- 0.08789 0.09485 0.10354 0.10671 0.12011 Alpha virt. eigenvalues -- 0.12814 0.14075 0.14302 0.14920 0.15469 Alpha virt. eigenvalues -- 0.16154 0.16556 0.16788 0.17580 0.18034 Alpha virt. eigenvalues -- 0.18468 0.19311 0.19512 0.20791 0.21483 Alpha virt. eigenvalues -- 0.21674 0.23067 0.23567 0.24163 0.25118 Alpha virt. eigenvalues -- 0.25844 0.27729 0.28937 0.29574 0.31412 Alpha virt. eigenvalues -- 0.32270 0.33860 0.35641 0.49318 0.50989 Alpha virt. eigenvalues -- 0.51494 0.52711 0.52953 0.54127 0.54595 Alpha virt. eigenvalues -- 0.55073 0.55744 0.56222 0.58568 0.59946 Alpha virt. eigenvalues -- 0.60889 0.62055 0.64304 0.65367 0.66023 Alpha virt. eigenvalues -- 0.67248 0.68506 0.68917 0.70092 0.71793 Alpha virt. eigenvalues -- 0.72621 0.75439 0.78289 0.79060 0.80047 Alpha virt. eigenvalues -- 0.81150 0.81972 0.82179 0.83087 0.83344 Alpha virt. eigenvalues -- 0.83954 0.84542 0.85835 0.86397 0.87266 Alpha virt. eigenvalues -- 0.88047 0.88966 0.90028 0.90561 0.91153 Alpha virt. eigenvalues -- 0.92533 0.92689 0.93059 0.94375 0.96049 Alpha virt. eigenvalues -- 0.98249 0.99273 1.00873 1.01211 1.03677 Alpha virt. eigenvalues -- 1.08652 1.11604 1.14306 1.15438 1.19320 Alpha virt. eigenvalues -- 1.23221 1.25566 1.28131 1.28892 1.32302 Alpha virt. eigenvalues -- 1.34329 1.36867 1.41110 1.41455 1.45075 Alpha virt. eigenvalues -- 1.48316 1.49063 1.54906 1.57756 1.58394 Alpha virt. eigenvalues -- 1.60670 1.64385 1.65014 1.67234 1.68129 Alpha virt. eigenvalues -- 1.69502 1.71658 1.74550 1.74600 1.75752 Alpha virt. eigenvalues -- 1.77999 1.79310 1.80490 1.81302 1.84088 Alpha virt. eigenvalues -- 1.84524 1.85869 1.88518 1.90390 1.91245 Alpha virt. eigenvalues -- 1.92003 1.94441 1.94602 1.96064 1.97803 Alpha virt. eigenvalues -- 1.98127 1.99481 2.00417 2.02000 2.03425 Alpha virt. eigenvalues -- 2.03964 2.04168 2.06358 2.06818 2.08337 Alpha virt. eigenvalues -- 2.09931 2.11209 2.11977 2.13416 2.15493 Alpha virt. eigenvalues -- 2.16640 2.17445 2.20910 2.23124 2.23551 Alpha virt. eigenvalues -- 2.23942 2.25501 2.28015 2.28224 2.31834 Alpha virt. eigenvalues -- 2.32807 2.35246 2.35645 2.39162 2.41625 Alpha virt. eigenvalues -- 2.42552 2.43503 2.44514 2.45672 2.46105 Alpha virt. eigenvalues -- 2.49389 2.49739 2.50743 2.52907 2.53508 Alpha virt. eigenvalues -- 2.54526 2.57178 2.57898 2.59934 2.60833 Alpha virt. eigenvalues -- 2.62000 2.63558 2.66982 2.67609 2.69422 Alpha virt. eigenvalues -- 2.69911 2.71683 2.73470 2.74146 2.77061 Alpha virt. eigenvalues -- 2.77992 2.79369 2.80312 2.81215 2.82146 Alpha virt. eigenvalues -- 2.84337 2.85272 2.86833 2.89618 2.91032 Alpha virt. eigenvalues -- 2.91941 2.92305 2.95294 2.98509 2.99875 Alpha virt. eigenvalues -- 3.00773 3.04231 3.08288 3.12903 3.17789 Alpha virt. eigenvalues -- 3.23406 3.27978 3.29761 3.31201 3.32703 Alpha virt. eigenvalues -- 3.33616 3.39579 3.41111 3.42330 3.43207 Alpha virt. eigenvalues -- 3.44829 3.47204 3.48731 3.49835 3.51481 Alpha virt. eigenvalues -- 3.53339 3.55394 3.93444 4.05895 4.35932 Alpha virt. eigenvalues -- 4.41925 4.43455 4.44817 4.48197 4.52841 Alpha virt. eigenvalues -- 4.62506 4.64879 4.75093 4.77429 4.84778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106172 0.220505 0.279630 -0.043199 -0.031115 0.007816 2 C 0.220505 5.079016 0.288925 -0.050591 0.390340 -0.071478 3 C 0.279630 0.288925 5.002279 0.391483 -0.046840 -0.051375 4 C -0.043199 -0.050591 0.391483 4.924087 0.003792 0.006518 5 C -0.031115 0.390340 -0.046840 0.003792 4.902698 0.345966 6 C 0.007816 -0.071478 -0.051375 0.006518 0.345966 5.118129 7 C -0.064483 0.004990 -0.046559 0.350271 -0.000424 -0.000236 8 C 0.381904 -0.032223 -0.036295 -0.071534 0.002761 -0.000605 9 C -0.043335 -0.030096 0.408287 -0.035907 -0.058823 0.327546 10 O 0.003823 -0.004175 -0.046291 0.002826 0.002742 -0.040510 11 C -0.000126 0.000059 0.003531 0.000462 -0.000198 -0.001345 12 O 0.000002 -0.000007 -0.000054 0.000007 0.000051 -0.003907 13 C 0.000000 0.000006 -0.000019 0.000000 -0.000201 0.000425 14 H 0.380442 -0.029063 -0.030151 0.002974 -0.005448 -0.001514 15 H -0.029681 0.381314 -0.029719 -0.003155 -0.034582 0.005760 16 H -0.005922 0.007093 -0.037194 0.367275 -0.000122 -0.000201 17 H 0.007345 -0.006366 -0.033464 0.380299 0.000070 0.000174 18 H 0.005618 -0.035246 -0.003352 0.000044 0.377874 -0.031550 19 H -0.007965 -0.032671 0.004675 -0.000141 0.374675 -0.033933 20 H 0.004139 -0.004085 -0.003111 -0.000173 -0.032200 0.356001 21 H 0.000068 0.004569 0.003477 -0.000141 -0.025883 0.369135 22 H -0.005009 0.006046 -0.005104 -0.034304 -0.000016 0.000005 23 H 0.005215 -0.000179 0.004246 -0.027737 0.000002 0.000003 24 H -0.031939 -0.007891 0.004415 0.005365 0.000096 0.000028 25 H -0.035979 0.005771 -0.004433 0.001042 -0.000125 0.000029 26 H -0.002395 0.006735 -0.049335 -0.004153 0.006941 -0.062741 27 H 0.000013 -0.000015 0.000256 -0.000058 0.000068 -0.000670 28 H 0.000005 0.000010 -0.000198 -0.000077 0.000009 -0.000348 29 H 0.000000 0.000000 0.000001 0.000000 0.000005 -0.000048 30 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000035 31 H -0.000001 -0.000010 -0.000025 -0.000003 0.000219 0.000091 7 8 9 10 11 12 1 C -0.064483 0.381904 -0.043335 0.003823 -0.000126 0.000002 2 C 0.004990 -0.032223 -0.030096 -0.004175 0.000059 -0.000007 3 C -0.046559 -0.036295 0.408287 -0.046291 0.003531 -0.000054 4 C 0.350271 -0.071534 -0.035907 0.002826 0.000462 0.000007 5 C -0.000424 0.002761 -0.058823 0.002742 -0.000198 0.000051 6 C -0.000236 -0.000605 0.327546 -0.040510 -0.001345 -0.003907 7 C 4.980089 0.362841 0.004816 0.000168 0.000006 0.000000 8 C 0.362841 4.908999 0.004073 -0.000067 0.000001 0.000000 9 C 0.004816 0.004073 4.758422 0.191082 -0.019494 0.000826 10 O 0.000168 -0.000067 0.191082 8.320712 0.243867 -0.056700 11 C 0.000006 0.000001 -0.019494 0.243867 4.535099 0.249202 12 O 0.000000 0.000000 0.000826 -0.056700 0.249202 8.224906 13 C 0.000000 0.000000 -0.000465 -0.001207 -0.036124 0.245359 14 H 0.005333 -0.036423 -0.004668 0.000008 0.000003 0.000000 15 H -0.001543 -0.005017 0.001936 0.000055 0.000000 0.000000 16 H -0.032020 -0.000406 -0.003786 -0.000384 -0.000005 0.000000 17 H -0.033704 0.004847 -0.003143 0.004504 -0.000096 0.000001 18 H 0.000025 -0.000124 -0.002101 0.002290 0.000028 0.000005 19 H 0.000025 0.000090 0.005332 -0.000045 0.000003 -0.000003 20 H 0.000000 0.000058 -0.026179 0.003045 0.000068 0.000095 21 H 0.000003 0.000001 -0.022865 -0.004853 0.000109 0.012843 22 H 0.383986 -0.034271 -0.000062 -0.000001 0.000000 0.000000 23 H 0.377299 -0.029743 -0.000128 0.000000 0.000000 0.000000 24 H -0.033239 0.375341 -0.000114 0.000001 0.000000 0.000000 25 H -0.032862 0.376250 -0.000003 0.000000 0.000000 0.000000 26 H 0.000063 0.000050 0.372652 -0.044281 -0.010342 -0.000867 27 H 0.000000 0.000000 -0.014536 -0.037029 0.379341 -0.046345 28 H -0.000001 0.000000 0.004997 -0.048932 0.380198 -0.044010 29 H 0.000000 0.000000 0.000057 -0.000984 -0.007974 -0.037135 30 H 0.000000 0.000000 -0.000017 0.000015 0.004979 -0.032487 31 H 0.000000 0.000000 -0.000189 0.010959 -0.006461 -0.038624 13 14 15 16 17 18 1 C 0.000000 0.380442 -0.029681 -0.005922 0.007345 0.005618 2 C 0.000006 -0.029063 0.381314 0.007093 -0.006366 -0.035246 3 C -0.000019 -0.030151 -0.029719 -0.037194 -0.033464 -0.003352 4 C 0.000000 0.002974 -0.003155 0.367275 0.380299 0.000044 5 C -0.000201 -0.005448 -0.034582 -0.000122 0.000070 0.377874 6 C 0.000425 -0.001514 0.005760 -0.000201 0.000174 -0.031550 7 C 0.000000 0.005333 -0.001543 -0.032020 -0.033704 0.000025 8 C 0.000000 -0.036423 -0.005017 -0.000406 0.004847 -0.000124 9 C -0.000465 -0.004668 0.001936 -0.003786 -0.003143 -0.002101 10 O -0.001207 0.000008 0.000055 -0.000384 0.004504 0.002290 11 C -0.036124 0.000003 0.000000 -0.000005 -0.000096 0.000028 12 O 0.245359 0.000000 0.000000 0.000000 0.000001 0.000005 13 C 4.731876 0.000000 0.000000 0.000000 0.000000 -0.000092 14 H 0.000000 0.634167 0.001977 0.000285 -0.000126 0.000078 15 H 0.000000 0.001977 0.630202 0.000002 0.001417 -0.004711 16 H 0.000000 0.000285 0.000002 0.656022 -0.040616 -0.000005 17 H 0.000000 -0.000126 0.001417 -0.040616 0.619247 -0.000024 18 H -0.000092 0.000078 -0.004711 -0.000005 -0.000024 0.629992 19 H 0.000005 0.002330 0.000948 0.000005 -0.000005 -0.040466 20 H 0.000005 0.002439 -0.000144 0.000000 -0.000004 0.005297 21 H -0.000744 -0.000127 -0.000097 0.000001 0.000004 -0.007199 22 H 0.000000 -0.000108 0.002009 0.005347 -0.007537 -0.000001 23 H 0.000000 -0.000113 -0.000115 -0.007979 0.002103 0.000000 24 H 0.000000 0.001034 0.002137 -0.000234 -0.000077 -0.000005 25 H 0.000000 -0.004647 0.000059 0.001685 -0.000217 0.000003 26 H 0.000077 0.001360 -0.000154 0.003503 -0.000112 -0.000133 27 H 0.007094 0.000000 0.000000 0.000028 0.000026 0.000006 28 H -0.010547 0.000000 0.000000 0.000005 0.000016 0.000001 29 H 0.370797 0.000000 0.000000 0.000000 0.000000 -0.000002 30 H 0.393975 0.000000 0.000000 0.000000 0.000000 -0.000007 31 H 0.376442 0.000000 -0.000003 0.000000 -0.000002 0.001503 19 20 21 22 23 24 1 C -0.007965 0.004139 0.000068 -0.005009 0.005215 -0.031939 2 C -0.032671 -0.004085 0.004569 0.006046 -0.000179 -0.007891 3 C 0.004675 -0.003111 0.003477 -0.005104 0.004246 0.004415 4 C -0.000141 -0.000173 -0.000141 -0.034304 -0.027737 0.005365 5 C 0.374675 -0.032200 -0.025883 -0.000016 0.000002 0.000096 6 C -0.033933 0.356001 0.369135 0.000005 0.000003 0.000028 7 C 0.000025 0.000000 0.000003 0.383986 0.377299 -0.033239 8 C 0.000090 0.000058 0.000001 -0.034271 -0.029743 0.375341 9 C 0.005332 -0.026179 -0.022865 -0.000062 -0.000128 -0.000114 10 O -0.000045 0.003045 -0.004853 -0.000001 0.000000 0.000001 11 C 0.000003 0.000068 0.000109 0.000000 0.000000 0.000000 12 O -0.000003 0.000095 0.012843 0.000000 0.000000 0.000000 13 C 0.000005 0.000005 -0.000744 0.000000 0.000000 0.000000 14 H 0.002330 0.002439 -0.000127 -0.000108 -0.000113 0.001034 15 H 0.000948 -0.000144 -0.000097 0.002009 -0.000115 0.002137 16 H 0.000005 0.000000 0.000001 0.005347 -0.007979 -0.000234 17 H -0.000005 -0.000004 0.000004 -0.007537 0.002103 -0.000077 18 H -0.040466 0.005297 -0.007199 -0.000001 0.000000 -0.000005 19 H 0.642054 -0.007764 0.001710 0.000001 0.000000 -0.000012 20 H -0.007764 0.638130 -0.029790 0.000000 0.000000 -0.000003 21 H 0.001710 -0.029790 0.578524 0.000000 0.000000 0.000000 22 H 0.000001 0.000000 0.000000 0.626442 -0.037597 -0.007970 23 H 0.000000 0.000000 0.000000 -0.037597 0.627987 0.002347 24 H -0.000012 -0.000003 0.000000 -0.007970 0.002347 0.638474 25 H -0.000005 0.000001 0.000000 0.005272 -0.008273 -0.040931 26 H -0.000067 -0.002495 0.001195 0.000002 0.000000 -0.000006 27 H 0.000001 0.000042 -0.000113 0.000000 0.000000 0.000000 28 H 0.000000 0.000013 0.000238 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000199 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 -0.000107 0.000000 0.000000 0.000000 31 H -0.000009 0.000009 -0.000812 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.035979 -0.002395 0.000013 0.000005 0.000000 0.000000 2 C 0.005771 0.006735 -0.000015 0.000010 0.000000 0.000000 3 C -0.004433 -0.049335 0.000256 -0.000198 0.000001 0.000000 4 C 0.001042 -0.004153 -0.000058 -0.000077 0.000000 0.000000 5 C -0.000125 0.006941 0.000068 0.000009 0.000005 0.000003 6 C 0.000029 -0.062741 -0.000670 -0.000348 -0.000048 0.000035 7 C -0.032862 0.000063 0.000000 -0.000001 0.000000 0.000000 8 C 0.376250 0.000050 0.000000 0.000000 0.000000 0.000000 9 C -0.000003 0.372652 -0.014536 0.004997 0.000057 -0.000017 10 O 0.000000 -0.044281 -0.037029 -0.048932 -0.000984 0.000015 11 C 0.000000 -0.010342 0.379341 0.380198 -0.007974 0.004979 12 O 0.000000 -0.000867 -0.046345 -0.044010 -0.037135 -0.032487 13 C 0.000000 0.000077 0.007094 -0.010547 0.370797 0.393975 14 H -0.004647 0.001360 0.000000 0.000000 0.000000 0.000000 15 H 0.000059 -0.000154 0.000000 0.000000 0.000000 0.000000 16 H 0.001685 0.003503 0.000028 0.000005 0.000000 0.000000 17 H -0.000217 -0.000112 0.000026 0.000016 0.000000 0.000000 18 H 0.000003 -0.000133 0.000006 0.000001 -0.000002 -0.000007 19 H -0.000005 -0.000067 0.000001 0.000000 0.000000 0.000000 20 H 0.000001 -0.002495 0.000042 0.000013 0.000000 0.000000 21 H 0.000000 0.001195 -0.000113 0.000238 0.000199 -0.000107 22 H 0.005272 0.000002 0.000000 0.000000 0.000000 0.000000 23 H -0.008273 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.040931 -0.000006 0.000000 0.000000 0.000000 0.000000 25 H 0.642399 -0.000020 0.000000 0.000000 0.000000 0.000000 26 H -0.000020 0.698157 0.015984 0.000179 0.000002 0.000003 27 H 0.000000 0.015984 0.653247 -0.044224 -0.000049 -0.000255 28 H 0.000000 0.000179 -0.044224 0.665856 0.013657 -0.000074 29 H 0.000000 0.000002 -0.000049 0.013657 0.650795 -0.033898 30 H 0.000000 0.000003 -0.000255 -0.000074 -0.033898 0.590132 31 H 0.000000 0.000054 0.000115 -0.001402 -0.047761 -0.036153 31 1 C -0.000001 2 C -0.000010 3 C -0.000025 4 C -0.000003 5 C 0.000219 6 C 0.000091 7 C 0.000000 8 C 0.000000 9 C -0.000189 10 O 0.010959 11 C -0.006461 12 O -0.038624 13 C 0.376442 14 H 0.000000 15 H -0.000003 16 H 0.000000 17 H -0.000002 18 H 0.001503 19 H -0.000009 20 H 0.000009 21 H -0.000812 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000054 27 H 0.000115 28 H -0.001402 29 H -0.047761 30 H -0.036153 31 H 0.628637 Mulliken atomic charges: 1 1 C -0.101549 2 C -0.091285 3 C 0.032316 4 C -0.165270 5 C -0.172333 6 C -0.237202 7 C -0.224846 8 C -0.170507 9 C 0.185884 10 O -0.500638 11 C 0.285208 12 O -0.473158 13 C -0.076662 14 H 0.079960 15 H 0.081104 16 H 0.087624 17 H 0.105439 18 H 0.102252 19 H 0.091233 20 H 0.096606 21 H 0.120657 22 H 0.102870 23 H 0.092661 24 H 0.093182 25 H 0.094984 26 H 0.070145 27 H 0.087076 28 H 0.084628 29 H 0.092338 30 H 0.113856 31 H 0.113426 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021589 2 C -0.010180 3 C 0.032316 4 C 0.027794 5 C 0.021152 6 C -0.019940 7 C -0.029315 8 C 0.017660 9 C 0.256028 10 O -0.500638 11 C 0.456911 12 O -0.473158 13 C 0.242958 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2830.7370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2268 Y= -0.1221 Z= 0.1897 Tot= 0.3199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.1489 YY= -78.2213 ZZ= -77.9913 XY= -0.2007 XZ= 3.7229 YZ= 1.1170 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0284 YY= -0.1008 ZZ= 0.1292 XY= -0.2007 XZ= 3.7229 YZ= 1.1170 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.8097 YYY= -7.5319 ZZZ= -0.8725 XYY= 13.0459 XXY= -5.3434 XXZ= 18.9932 XZZ= 6.5030 YZZ= -1.5927 YYZ= -2.4717 XYZ= 2.2146 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2724.4583 YYYY= -695.4682 ZZZZ= -305.5255 XXXY= 8.9463 XXXZ= 73.7466 YYYX= -10.6434 YYYZ= -0.8078 ZZZX= -5.3802 ZZZY= 1.9571 XXYY= -556.7092 XXZZ= -505.4741 YYZZ= -165.0219 XXYZ= 6.0662 YYXZ= 0.5147 ZZXY= -6.4456 N-N= 8.683982962300D+02 E-N=-3.086285275289D+03 KE= 5.750036110906D+02 1\1\GINC-CH-135-37\FOpt\RB3LYP\6-31G(d,p)\C11H18O2\CONDOR_JOB\27-Jan-2 010\0\\# b3lyp/6-31G(d,p) opt freq\\Geometry optimization and vibratio nal frequencies for MOMOexo\\0,1\C,1.2361646203,-0.9842174266,1.593562 3365\C,1.6644940901,-0.3392760752,0.300034394\C,0.2351111551,-0.840247 9542,0.4547768669\C,-0.1588315459,-2.2254918029,-0.0244575438\C,1.6087 986552,1.1839477063,0.2379905851\C,0.2070943236,1.5546880095,0.7784014 997\C,0.9879428722,-3.1384879599,0.467401658\C,1.5077252811,-2.4758707 337,1.7667753734\C,-0.6954607679,0.3521347499,0.4231407439\O,-1.226553 7086,0.423326878,-0.9153851396\C,-2.3924911291,1.1847781298,-1.0744281 746\O,-2.1828841846,2.5740209025,-1.168680385\C,-1.5205676291,2.960132 8085,-2.3649151454\H,1.1735973827,-0.3734133499,2.4916620476\H,2.37979 10321,-0.8534022582,-0.3380071139\H,-1.1100140267,-2.5122541483,0.4448 439214\H,-0.3056017266,-2.2771509574,-1.1076871425\H,1.7100277539,1.50 20587779,-0.8061250411\H,2.4112153696,1.6696683548,0.8056415681\H,0.23 34258141,1.6688963914,1.8679778995\H,-0.1911751399,2.4823293509,0.3657 724696\H,1.785027,-3.1663827549,-0.2834930395\H,0.6680304059,-4.172900 1698,0.624574363\H,2.5637537474,-2.7033123397,1.9546959985\H,0.9417250 321,-2.8404975742,2.6332356315\H,-1.5417085171,0.2552127604,1.12178728 3\H,-3.0702440146,1.0529530773,-0.2203093888\H,-2.8645889709,0.8093000 361,-1.9943984418\H,-2.0937542348,2.6541199529,-3.2533126416\H,-1.4438 198621,4.0493487996,-2.3500062492\H,-0.5161290774,2.5256888193,-2.4312 691928\\Version=EM64L-G09RevA.02\State=1-A\HF=-580.4367213\RMSD=5.287e -09\RMSF=5.036e-06\Dipole=0.0505396,-0.1078468,-0.0407323\Quadrupole=- 0.7619965,-0.8622204,1.6242169,1.4120253,0.2188264,-2.0876199\PG=C01 [ X(C11H18O2)]\\@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 3 hours 38 minutes 10.5 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 00:17:14 2010. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------------------------------------- Geometry optimization and vibrational frequencies for MOMOexo ------------------------------------------------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,1.2361646203,-0.9842174266,1.5935623365 C,0,1.6644940901,-0.3392760752,0.300034394 C,0,0.2351111551,-0.8402479542,0.4547768669 C,0,-0.1588315459,-2.2254918029,-0.0244575438 C,0,1.6087986552,1.1839477063,0.2379905851 C,0,0.2070943236,1.5546880095,0.7784014997 C,0,0.9879428722,-3.1384879599,0.467401658 C,0,1.5077252811,-2.4758707337,1.7667753734 C,0,-0.6954607679,0.3521347499,0.4231407439 O,0,-1.2265537086,0.423326878,-0.9153851396 C,0,-2.3924911291,1.1847781298,-1.0744281746 O,0,-2.1828841846,2.5740209025,-1.168680385 C,0,-1.5205676291,2.9601328085,-2.3649151454 H,0,1.1735973827,-0.3734133499,2.4916620476 H,0,2.3797910321,-0.8534022582,-0.3380071139 H,0,-1.1100140267,-2.5122541483,0.4448439214 H,0,-0.3056017266,-2.2771509574,-1.1076871425 H,0,1.7100277539,1.5020587779,-0.8061250411 H,0,2.4112153696,1.6696683548,0.8056415681 H,0,0.2334258141,1.6688963914,1.8679778995 H,0,-0.1911751399,2.4823293509,0.3657724696 H,0,1.785027,-3.1663827549,-0.2834930395 H,0,0.6680304059,-4.1729001698,0.624574363 H,0,2.5637537474,-2.7033123397,1.9546959985 H,0,0.9417250321,-2.8404975742,2.6332356315 H,0,-1.5417085171,0.2552127604,1.121787283 H,0,-3.0702440146,1.0529530773,-0.2203093888 H,0,-2.8645889709,0.8093000361,-1.9943984418 H,0,-2.0937542348,2.6541199529,-3.2533126416 H,0,-1.4438198621,4.0493487996,-2.3500062492 H,0,-0.5161290774,2.5256888193,-2.4312691928 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5075 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.523 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.526 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0879 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5225 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.5255 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0877 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5178 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5129 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.5461 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(4,17) 1.0943 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5473 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.0962 calculate D2E/DX2 analytically ! ! R15 R(5,19) 1.0964 calculate D2E/DX2 analytically ! ! R16 R(6,9) 1.545 calculate D2E/DX2 analytically ! ! R17 R(6,20) 1.0959 calculate D2E/DX2 analytically ! ! R18 R(6,21) 1.0906 calculate D2E/DX2 analytically ! ! R19 R(7,8) 1.5484 calculate D2E/DX2 analytically ! ! R20 R(7,22) 1.0954 calculate D2E/DX2 analytically ! ! R21 R(7,23) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(8,24) 1.0965 calculate D2E/DX2 analytically ! ! R23 R(8,25) 1.0973 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.4418 calculate D2E/DX2 analytically ! ! R25 R(9,26) 1.1017 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.4016 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.4081 calculate D2E/DX2 analytically ! ! R28 R(11,27) 1.0983 calculate D2E/DX2 analytically ! ! R29 R(11,28) 1.1001 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.4208 calculate D2E/DX2 analytically ! ! R31 R(13,29) 1.1007 calculate D2E/DX2 analytically ! ! R32 R(13,30) 1.092 calculate D2E/DX2 analytically ! ! R33 R(13,31) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 117.7108 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 118.9785 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 107.1113 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 121.7605 calculate D2E/DX2 analytically ! ! A5 A(8,1,14) 117.7312 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 116.8528 calculate D2E/DX2 analytically ! ! A7 A(1,2,15) 119.2069 calculate D2E/DX2 analytically ! ! A8 A(3,2,5) 107.362 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 121.4323 calculate D2E/DX2 analytically ! ! A10 A(5,2,15) 118.1721 calculate D2E/DX2 analytically ! ! A11 A(1,3,4) 108.6872 calculate D2E/DX2 analytically ! ! A12 A(1,3,9) 119.6323 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.7893 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 108.4222 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 123.5781 calculate D2E/DX2 analytically ! ! A16 A(3,4,7) 104.2394 calculate D2E/DX2 analytically ! ! A17 A(3,4,16) 109.149 calculate D2E/DX2 analytically ! ! A18 A(3,4,17) 112.9809 calculate D2E/DX2 analytically ! ! A19 A(7,4,16) 110.6157 calculate D2E/DX2 analytically ! ! A20 A(7,4,17) 112.736 calculate D2E/DX2 analytically ! ! A21 A(16,4,17) 107.1193 calculate D2E/DX2 analytically ! ! A22 A(2,5,6) 104.9579 calculate D2E/DX2 analytically ! ! A23 A(2,5,18) 108.9736 calculate D2E/DX2 analytically ! ! A24 A(2,5,19) 113.2402 calculate D2E/DX2 analytically ! ! A25 A(6,5,18) 110.2908 calculate D2E/DX2 analytically ! ! A26 A(6,5,19) 112.0877 calculate D2E/DX2 analytically ! ! A27 A(18,5,19) 107.2781 calculate D2E/DX2 analytically ! ! A28 A(5,6,9) 105.2125 calculate D2E/DX2 analytically ! ! A29 A(5,6,20) 110.5149 calculate D2E/DX2 analytically ! ! A30 A(5,6,21) 113.7328 calculate D2E/DX2 analytically ! ! A31 A(9,6,20) 108.8919 calculate D2E/DX2 analytically ! ! A32 A(9,6,21) 111.2062 calculate D2E/DX2 analytically ! ! A33 A(20,6,21) 107.2361 calculate D2E/DX2 analytically ! ! A34 A(4,7,8) 105.2623 calculate D2E/DX2 analytically ! ! A35 A(4,7,22) 109.6738 calculate D2E/DX2 analytically ! ! A36 A(4,7,23) 112.7749 calculate D2E/DX2 analytically ! ! A37 A(8,7,22) 109.9905 calculate D2E/DX2 analytically ! ! A38 A(8,7,23) 112.4694 calculate D2E/DX2 analytically ! ! A39 A(22,7,23) 106.6879 calculate D2E/DX2 analytically ! ! A40 A(1,8,7) 105.2663 calculate D2E/DX2 analytically ! ! A41 A(1,8,24) 113.1787 calculate D2E/DX2 analytically ! ! A42 A(1,8,25) 108.823 calculate D2E/DX2 analytically ! ! A43 A(7,8,24) 112.2322 calculate D2E/DX2 analytically ! ! A44 A(7,8,25) 110.3208 calculate D2E/DX2 analytically ! ! A45 A(24,8,25) 107.0094 calculate D2E/DX2 analytically ! ! A46 A(3,9,6) 104.438 calculate D2E/DX2 analytically ! ! A47 A(3,9,10) 106.5534 calculate D2E/DX2 analytically ! ! A48 A(3,9,26) 112.9483 calculate D2E/DX2 analytically ! ! A49 A(6,9,10) 112.9688 calculate D2E/DX2 analytically ! ! A50 A(6,9,26) 111.8022 calculate D2E/DX2 analytically ! ! A51 A(10,9,26) 108.0679 calculate D2E/DX2 analytically ! ! A52 A(9,10,11) 116.0138 calculate D2E/DX2 analytically ! ! A53 A(10,11,12) 114.819 calculate D2E/DX2 analytically ! ! A54 A(10,11,27) 111.0931 calculate D2E/DX2 analytically ! ! A55 A(10,11,28) 105.4533 calculate D2E/DX2 analytically ! ! A56 A(12,11,27) 105.2083 calculate D2E/DX2 analytically ! ! A57 A(12,11,28) 110.16 calculate D2E/DX2 analytically ! ! A58 A(27,11,28) 110.1547 calculate D2E/DX2 analytically ! ! A59 A(11,12,13) 113.1945 calculate D2E/DX2 analytically ! ! A60 A(12,13,29) 111.1775 calculate D2E/DX2 analytically ! ! A61 A(12,13,30) 106.9971 calculate D2E/DX2 analytically ! ! A62 A(12,13,31) 111.7362 calculate D2E/DX2 analytically ! ! A63 A(29,13,30) 108.9616 calculate D2E/DX2 analytically ! ! A64 A(29,13,31) 108.5468 calculate D2E/DX2 analytically ! ! A65 A(30,13,31) 109.3706 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,5) -169.6853 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,15) -16.8999 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,5) -16.5944 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,15) 136.191 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,4) 2.7041 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,9) 152.4836 calculate D2E/DX2 analytically ! ! D7 D(14,1,3,4) -137.0438 calculate D2E/DX2 analytically ! ! D8 D(14,1,3,9) 12.7357 calculate D2E/DX2 analytically ! ! D9 D(2,1,8,7) -48.6695 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,24) 74.2526 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,25) -166.9219 calculate D2E/DX2 analytically ! ! D12 D(3,1,8,7) 16.2668 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,24) 139.1889 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,25) -101.9856 calculate D2E/DX2 analytically ! ! D15 D(14,1,8,7) 157.9005 calculate D2E/DX2 analytically ! ! D16 D(14,1,8,24) -79.1775 calculate D2E/DX2 analytically ! ! D17 D(14,1,8,25) 39.648 calculate D2E/DX2 analytically ! ! D18 D(5,2,3,4) 153.8872 calculate D2E/DX2 analytically ! ! D19 D(5,2,3,9) 2.5968 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,4) 13.4599 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,9) -137.8305 calculate D2E/DX2 analytically ! ! D22 D(1,2,5,6) -48.4996 calculate D2E/DX2 analytically ! ! D23 D(1,2,5,18) -166.6264 calculate D2E/DX2 analytically ! ! D24 D(1,2,5,19) 74.0691 calculate D2E/DX2 analytically ! ! D25 D(3,2,5,6) 16.4955 calculate D2E/DX2 analytically ! ! D26 D(3,2,5,18) -101.6313 calculate D2E/DX2 analytically ! ! D27 D(3,2,5,19) 139.0642 calculate D2E/DX2 analytically ! ! D28 D(15,2,5,6) 158.4256 calculate D2E/DX2 analytically ! ! D29 D(15,2,5,18) 40.2988 calculate D2E/DX2 analytically ! ! D30 D(15,2,5,19) -79.0057 calculate D2E/DX2 analytically ! ! D31 D(1,3,4,7) -20.5089 calculate D2E/DX2 analytically ! ! D32 D(1,3,4,16) 97.6979 calculate D2E/DX2 analytically ! ! D33 D(1,3,4,17) -143.2422 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,7) 44.332 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,16) 162.5387 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,17) -78.4014 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,7) -168.8319 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,16) -50.6252 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,17) 68.4348 calculate D2E/DX2 analytically ! ! D40 D(1,3,9,6) 43.9915 calculate D2E/DX2 analytically ! ! D41 D(1,3,9,10) 163.7869 calculate D2E/DX2 analytically ! ! D42 D(1,3,9,26) -77.7096 calculate D2E/DX2 analytically ! ! D43 D(2,3,9,6) -20.6093 calculate D2E/DX2 analytically ! ! D44 D(2,3,9,10) 99.1861 calculate D2E/DX2 analytically ! ! D45 D(2,3,9,26) -142.3105 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,6) -170.9187 calculate D2E/DX2 analytically ! ! D47 D(4,3,9,10) -51.1233 calculate D2E/DX2 analytically ! ! D48 D(4,3,9,26) 67.3802 calculate D2E/DX2 analytically ! ! D49 D(3,4,7,8) 30.296 calculate D2E/DX2 analytically ! ! D50 D(3,4,7,22) -87.9911 calculate D2E/DX2 analytically ! ! D51 D(3,4,7,23) 153.2674 calculate D2E/DX2 analytically ! ! D52 D(16,4,7,8) -86.9005 calculate D2E/DX2 analytically ! ! D53 D(16,4,7,22) 154.8124 calculate D2E/DX2 analytically ! ! D54 D(16,4,7,23) 36.0709 calculate D2E/DX2 analytically ! ! D55 D(17,4,7,8) 153.1894 calculate D2E/DX2 analytically ! ! D56 D(17,4,7,22) 34.9023 calculate D2E/DX2 analytically ! ! D57 D(17,4,7,23) -83.8392 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,9) -29.1426 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,20) 88.2453 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,21) -151.0835 calculate D2E/DX2 analytically ! ! D61 D(18,5,6,9) 88.0884 calculate D2E/DX2 analytically ! ! D62 D(18,5,6,20) -154.5238 calculate D2E/DX2 analytically ! ! D63 D(18,5,6,21) -33.8525 calculate D2E/DX2 analytically ! ! D64 D(19,5,6,9) -152.4541 calculate D2E/DX2 analytically ! ! D65 D(19,5,6,20) -35.0662 calculate D2E/DX2 analytically ! ! D66 D(19,5,6,21) 85.6051 calculate D2E/DX2 analytically ! ! D67 D(5,6,9,3) 30.6207 calculate D2E/DX2 analytically ! ! D68 D(5,6,9,10) -84.7616 calculate D2E/DX2 analytically ! ! D69 D(5,6,9,26) 153.0746 calculate D2E/DX2 analytically ! ! D70 D(20,6,9,3) -87.8634 calculate D2E/DX2 analytically ! ! D71 D(20,6,9,10) 156.7543 calculate D2E/DX2 analytically ! ! D72 D(20,6,9,26) 34.5906 calculate D2E/DX2 analytically ! ! D73 D(21,6,9,3) 154.1861 calculate D2E/DX2 analytically ! ! D74 D(21,6,9,10) 38.8038 calculate D2E/DX2 analytically ! ! D75 D(21,6,9,26) -83.3599 calculate D2E/DX2 analytically ! ! D76 D(4,7,8,1) -28.9235 calculate D2E/DX2 analytically ! ! D77 D(4,7,8,24) -152.4503 calculate D2E/DX2 analytically ! ! D78 D(4,7,8,25) 88.3165 calculate D2E/DX2 analytically ! ! D79 D(22,7,8,1) 89.1504 calculate D2E/DX2 analytically ! ! D80 D(22,7,8,24) -34.3764 calculate D2E/DX2 analytically ! ! D81 D(22,7,8,25) -153.6096 calculate D2E/DX2 analytically ! ! D82 D(23,7,8,1) -152.0905 calculate D2E/DX2 analytically ! ! D83 D(23,7,8,24) 84.3828 calculate D2E/DX2 analytically ! ! D84 D(23,7,8,25) -34.8504 calculate D2E/DX2 analytically ! ! D85 D(3,9,10,11) 161.5748 calculate D2E/DX2 analytically ! ! D86 D(6,9,10,11) -84.3154 calculate D2E/DX2 analytically ! ! D87 D(26,9,10,11) 39.9186 calculate D2E/DX2 analytically ! ! D88 D(9,10,11,12) 80.9663 calculate D2E/DX2 analytically ! ! D89 D(9,10,11,27) -38.2539 calculate D2E/DX2 analytically ! ! D90 D(9,10,11,28) -157.5803 calculate D2E/DX2 analytically ! ! D91 D(10,11,12,13) 68.1928 calculate D2E/DX2 analytically ! ! D92 D(27,11,12,13) -169.3535 calculate D2E/DX2 analytically ! ! D93 D(28,11,12,13) -50.657 calculate D2E/DX2 analytically ! ! D94 D(11,12,13,29) 59.1062 calculate D2E/DX2 analytically ! ! D95 D(11,12,13,30) 177.9753 calculate D2E/DX2 analytically ! ! D96 D(11,12,13,31) -62.3392 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236165 -0.984217 1.593562 2 6 0 1.664494 -0.339276 0.300034 3 6 0 0.235111 -0.840248 0.454777 4 6 0 -0.158832 -2.225492 -0.024458 5 6 0 1.608799 1.183948 0.237991 6 6 0 0.207094 1.554688 0.778401 7 6 0 0.987943 -3.138488 0.467402 8 6 0 1.507725 -2.475871 1.766775 9 6 0 -0.695461 0.352135 0.423141 10 8 0 -1.226554 0.423327 -0.915385 11 6 0 -2.392491 1.184778 -1.074428 12 8 0 -2.182884 2.574021 -1.168680 13 6 0 -1.520568 2.960133 -2.364915 14 1 0 1.173597 -0.373413 2.491662 15 1 0 2.379791 -0.853402 -0.338007 16 1 0 -1.110014 -2.512254 0.444844 17 1 0 -0.305602 -2.277151 -1.107687 18 1 0 1.710028 1.502059 -0.806125 19 1 0 2.411215 1.669668 0.805642 20 1 0 0.233426 1.668896 1.867978 21 1 0 -0.191175 2.482329 0.365772 22 1 0 1.785027 -3.166383 -0.283493 23 1 0 0.668030 -4.172900 0.624574 24 1 0 2.563754 -2.703312 1.954696 25 1 0 0.941725 -2.840498 2.633236 26 1 0 -1.541709 0.255213 1.121787 27 1 0 -3.070244 1.052953 -0.220309 28 1 0 -2.864589 0.809300 -1.994398 29 1 0 -2.093754 2.654120 -3.253313 30 1 0 -1.443820 4.049349 -2.350006 31 1 0 -0.516129 2.525689 -2.431269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507524 0.000000 3 C 1.523045 1.522516 0.000000 4 C 2.470782 2.643411 1.517813 0.000000 5 C 2.584061 1.525504 2.455887 3.849373 0.000000 6 C 2.858236 2.437201 2.416865 3.881784 1.547342 7 C 2.443508 2.884670 2.418434 1.546150 4.372818 8 C 1.526033 2.596332 2.452784 2.459394 3.967577 9 C 2.624290 2.462233 1.512859 2.670669 2.456788 10 O 3.786949 3.227532 2.368635 2.991659 3.154052 11 C 4.998986 4.546539 3.652875 4.209705 4.211029 12 O 5.655169 5.044476 4.487711 5.333044 4.276434 13 C 6.231133 5.304024 5.047372 5.850023 4.441045 14 H 1.087924 2.246192 2.290762 3.396530 2.773772 15 H 2.248545 1.087691 2.286554 2.902679 2.253219 16 H 3.026385 3.527137 2.145942 1.098738 4.593108 17 H 3.368304 3.101341 2.190515 1.094348 4.177916 18 H 3.487781 2.148529 3.041653 4.242437 1.096184 19 H 3.007436 2.202065 3.340392 4.739882 1.096369 20 H 2.849527 2.922184 2.879747 4.347578 2.187164 21 H 3.944834 3.377764 3.350994 4.724077 2.223067 22 H 2.930261 2.889215 2.891053 2.175077 4.385017 23 H 3.380741 3.974285 3.364940 2.212994 5.452551 24 H 2.201862 3.022456 3.338165 3.399681 4.355434 25 H 2.147881 3.496045 3.040721 2.941562 4.730576 26 H 3.078204 3.362801 2.191352 3.062698 3.401373 27 H 5.097583 4.962540 3.868504 4.388950 4.703258 28 H 5.736405 5.205405 4.281076 4.517937 5.013494 29 H 6.915060 5.975879 5.602156 6.162795 5.297122 30 H 6.933314 5.995361 5.881647 6.814176 4.922066 31 H 5.620431 4.519199 4.497016 5.337988 3.666134 6 7 8 9 10 6 C 0.000000 7 C 4.767845 0.000000 8 C 4.349015 1.548421 0.000000 9 C 1.544976 3.875597 3.828446 0.000000 10 O 2.490831 4.416177 4.803708 1.441797 0.000000 11 C 3.213667 5.700456 6.056771 2.411622 1.401611 12 O 3.246870 6.735255 6.909335 3.111768 2.367322 13 C 3.852341 7.176895 7.469375 3.905856 2.936489 14 H 2.754445 3.431871 2.248873 2.880725 4.243052 15 H 3.430143 2.794198 2.796965 3.389667 3.868995 16 H 4.287896 2.189544 2.932812 2.894313 3.237505 17 H 4.301532 2.212705 3.404435 3.067339 2.859670 18 H 2.184560 4.865999 4.741800 2.935949 3.130353 19 H 2.207286 5.025781 4.350352 3.396121 4.212916 20 H 1.095862 5.063779 4.337416 2.164312 3.380842 21 H 1.090596 5.744061 5.425202 2.189823 2.636829 22 H 5.089794 1.095429 2.181124 4.362581 4.728099 23 H 5.748164 1.094100 2.211248 4.730288 5.204443 24 H 5.006803 2.210114 1.096467 4.722700 5.690314 25 H 4.826774 2.186726 1.097298 4.214000 5.286463 26 H 2.205643 4.283055 4.144137 1.101652 2.068250 27 H 3.462674 5.874522 6.112193 2.558275 2.068515 28 H 4.204671 6.040488 6.637462 3.280032 1.999101 29 H 4.770469 7.542869 8.030488 4.557485 3.345800 30 H 4.328485 8.094211 8.260629 4.681856 3.905557 31 H 3.430434 6.538151 6.836312 3.592235 2.687477 11 12 13 14 15 11 C 0.000000 12 O 1.408124 0.000000 13 C 2.361671 1.420818 0.000000 14 H 5.278442 5.775071 6.477453 0.000000 15 H 5.241295 5.766737 5.819296 3.113249 0.000000 16 H 4.197735 5.442858 6.165251 3.738848 3.942510 17 H 4.042421 5.202094 5.521404 4.332154 3.135411 18 H 4.123508 4.054049 3.872022 3.831521 2.493173 19 H 5.181252 5.081491 5.213122 2.923790 2.770344 20 H 3.973357 3.984859 4.760375 2.333224 3.979352 21 H 2.933191 2.515921 3.074449 3.812778 4.269927 22 H 6.083571 7.034210 7.265911 3.984471 2.388848 23 H 6.399853 7.540850 8.037858 4.263533 3.856910 24 H 6.989793 7.754760 8.210684 2.765736 2.951694 25 H 6.408324 7.316745 8.043116 2.481998 3.852903 26 H 2.532052 3.321780 4.412951 3.105578 4.328763 27 H 1.098292 2.000116 3.261620 5.234453 5.775026 28 H 1.100093 2.064164 2.563154 6.150650 5.745584 29 H 2.644947 2.088074 1.100653 7.269545 6.388609 30 H 3.276102 2.029369 1.092018 7.060698 6.534915 31 H 2.675779 2.091540 1.096376 5.957787 4.917963 16 17 18 19 20 16 H 0.000000 17 H 1.764286 0.000000 18 H 5.062832 4.293731 0.000000 19 H 5.478842 5.159390 1.765658 0.000000 20 H 4.616510 4.971561 3.059251 2.423082 0.000000 21 H 5.079014 4.983656 2.439026 2.761583 1.760278 22 H 3.056079 2.416766 4.698203 4.996570 5.515090 23 H 2.439568 2.746371 5.944562 6.099761 5.988449 24 H 3.976522 4.218176 5.102561 4.523998 4.955215 25 H 3.017687 3.983426 5.592610 5.083414 4.628384 26 H 2.881577 3.593241 3.980610 4.210254 2.388808 27 H 4.122576 4.418176 4.836928 5.610643 3.956585 28 H 4.478968 4.106197 4.776926 6.034449 5.025391 29 H 6.429271 5.667330 4.667411 6.143208 5.710871 30 H 7.139835 6.547022 4.338088 5.521077 5.125534 31 H 5.831432 4.986327 2.940185 4.447438 4.447410 21 22 23 24 25 21 H 0.000000 22 H 6.019541 0.000000 23 H 6.715452 1.756515 0.000000 24 H 6.083189 2.414610 2.742750 0.000000 25 H 5.895535 3.053632 2.425887 1.763580 0.000000 26 H 2.712111 4.974867 4.973766 5.128492 4.246804 27 H 3.267361 6.432763 6.480592 7.112110 6.276749 28 H 3.939108 6.352337 6.645355 7.576325 7.015985 29 H 4.092322 7.598883 8.323080 8.804420 8.605603 30 H 3.376407 8.170845 8.995189 8.954861 8.831393 31 H 2.816188 6.504455 7.457312 7.487645 7.521337 26 27 28 29 30 26 H 0.000000 27 H 2.184956 0.000000 28 H 3.430399 1.802513 0.000000 29 H 5.020061 3.566003 2.362713 0.000000 30 H 5.143773 4.019857 3.555694 1.784668 0.000000 31 H 4.339480 3.685213 2.941447 1.783578 1.785708 31 31 H 0.000000 Stoichiometry C11H18O2 Framework group C1[X(C11H18O2)] Deg. of freedom 87 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 -2.153301 0.774184 -0.522639 2 6 0 -1.331624 1.060481 0.708422 3 6 0 -1.058348 -0.198038 -0.103677 4 6 0 -1.700504 -1.520644 0.273290 5 6 0 -0.129748 1.983889 0.535292 6 6 0 0.622236 1.433342 -0.699895 7 6 0 -3.172540 -1.156395 0.574972 8 6 0 -3.486920 0.056629 -0.334614 9 6 0 0.319918 -0.081675 -0.716527 10 8 0 1.209460 -0.842184 0.125566 11 6 0 2.435288 -1.207990 -0.447186 12 8 0 3.416938 -0.198495 -0.437386 13 6 0 3.884916 0.114337 0.867166 14 1 0 -2.044002 1.420063 -1.391244 15 1 0 -1.805983 1.012829 1.686065 16 1 0 -1.639446 -2.207667 -0.581986 17 1 0 -1.204829 -2.011264 1.116613 18 1 0 0.503532 1.915696 1.427439 19 1 0 -0.407663 3.037373 0.412987 20 1 0 0.231358 1.883274 -1.619508 21 1 0 1.696359 1.621077 -0.679505 22 1 0 -3.273557 -0.871162 1.627778 23 1 0 -3.858355 -1.992517 0.408795 24 1 0 -4.267634 0.700434 0.087572 25 1 0 -3.846644 -0.284276 -1.313616 26 1 0 0.373784 -0.498492 -1.734858 27 1 0 2.312224 -1.479946 -1.504135 28 1 0 2.780612 -2.078251 0.130398 29 1 0 4.319812 -0.770508 1.356401 30 1 0 4.660679 0.874564 0.754248 31 1 0 3.082333 0.505487 1.503487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7809645 0.4722408 0.4177999 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 285 basis functions, 490 primitive gaussians, 285 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 868.3982962300 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 285 RedAO= T NBF= 285 NBsUse= 285 1.00D-06 NBFU= 285 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -580.436721255 A.U. after 1 cycles Convg = 0.3092D-08 -V/T = 2.0094 Range of M.O.s used for correlation: 1 285 NBasis= 285 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 285 NOA= 50 NOB= 50 NVA= 235 NVB= 235 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 32 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=5. 93 vectors produced by pass 0 Test12= 1.22D-14 1.04D-09 XBig12= 7.49D+01 1.81D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.22D-14 1.04D-09 XBig12= 7.40D+00 3.51D-01. 93 vectors produced by pass 2 Test12= 1.22D-14 1.04D-09 XBig12= 7.51D-02 3.26D-02. 93 vectors produced by pass 3 Test12= 1.22D-14 1.04D-09 XBig12= 1.44D-04 1.12D-03. 93 vectors produced by pass 4 Test12= 1.22D-14 1.04D-09 XBig12= 1.76D-07 3.57D-05. 45 vectors produced by pass 5 Test12= 1.22D-14 1.04D-09 XBig12= 1.94D-10 1.30D-06. 4 vectors produced by pass 6 Test12= 1.22D-14 1.04D-09 XBig12= 1.54D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.22D-14 1.04D-09 XBig12= 1.45D-16 1.10D-09. Inverted reduced A of dimension 516 with in-core refinement. Isotropic polarizability for W= 0.000000 116.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14957 -19.14624 -10.27289 -10.23115 -10.22411 Alpha occ. eigenvalues -- -10.18267 -10.18214 -10.18008 -10.17898 -10.17754 Alpha occ. eigenvalues -- -10.17700 -10.17507 -10.17248 -1.05775 -1.00183 Alpha occ. eigenvalues -- -0.88732 -0.79241 -0.73730 -0.71729 -0.70207 Alpha occ. eigenvalues -- -0.68305 -0.63015 -0.59423 -0.58401 -0.53524 Alpha occ. eigenvalues -- -0.53102 -0.50198 -0.49770 -0.48104 -0.47329 Alpha occ. eigenvalues -- -0.45076 -0.44480 -0.42819 -0.41870 -0.41074 Alpha occ. eigenvalues -- -0.39966 -0.38772 -0.36928 -0.35665 -0.34731 Alpha occ. eigenvalues -- -0.34293 -0.33258 -0.32963 -0.32170 -0.32015 Alpha occ. eigenvalues -- -0.29862 -0.26829 -0.26444 -0.25481 -0.25303 Alpha virt. eigenvalues -- 0.08789 0.09485 0.10354 0.10671 0.12011 Alpha virt. eigenvalues -- 0.12814 0.14075 0.14302 0.14920 0.15469 Alpha virt. eigenvalues -- 0.16154 0.16556 0.16788 0.17580 0.18034 Alpha virt. eigenvalues -- 0.18468 0.19311 0.19512 0.20791 0.21483 Alpha virt. eigenvalues -- 0.21674 0.23067 0.23567 0.24163 0.25118 Alpha virt. eigenvalues -- 0.25844 0.27729 0.28937 0.29574 0.31412 Alpha virt. eigenvalues -- 0.32270 0.33860 0.35641 0.49318 0.50989 Alpha virt. eigenvalues -- 0.51494 0.52711 0.52953 0.54127 0.54595 Alpha virt. eigenvalues -- 0.55073 0.55744 0.56222 0.58568 0.59946 Alpha virt. eigenvalues -- 0.60889 0.62055 0.64304 0.65367 0.66023 Alpha virt. eigenvalues -- 0.67248 0.68506 0.68917 0.70092 0.71793 Alpha virt. eigenvalues -- 0.72621 0.75439 0.78289 0.79060 0.80047 Alpha virt. eigenvalues -- 0.81150 0.81972 0.82179 0.83087 0.83344 Alpha virt. eigenvalues -- 0.83954 0.84542 0.85835 0.86397 0.87266 Alpha virt. eigenvalues -- 0.88047 0.88966 0.90028 0.90561 0.91153 Alpha virt. eigenvalues -- 0.92533 0.92689 0.93059 0.94375 0.96049 Alpha virt. eigenvalues -- 0.98249 0.99273 1.00873 1.01211 1.03677 Alpha virt. eigenvalues -- 1.08652 1.11604 1.14306 1.15438 1.19320 Alpha virt. eigenvalues -- 1.23221 1.25566 1.28131 1.28892 1.32302 Alpha virt. eigenvalues -- 1.34329 1.36867 1.41110 1.41455 1.45075 Alpha virt. eigenvalues -- 1.48316 1.49063 1.54906 1.57756 1.58394 Alpha virt. eigenvalues -- 1.60671 1.64385 1.65014 1.67234 1.68129 Alpha virt. eigenvalues -- 1.69502 1.71658 1.74550 1.74600 1.75752 Alpha virt. eigenvalues -- 1.77999 1.79310 1.80490 1.81302 1.84088 Alpha virt. eigenvalues -- 1.84524 1.85869 1.88518 1.90390 1.91245 Alpha virt. eigenvalues -- 1.92003 1.94441 1.94602 1.96064 1.97803 Alpha virt. eigenvalues -- 1.98127 1.99481 2.00417 2.02000 2.03425 Alpha virt. eigenvalues -- 2.03964 2.04168 2.06358 2.06818 2.08337 Alpha virt. eigenvalues -- 2.09931 2.11209 2.11977 2.13416 2.15493 Alpha virt. eigenvalues -- 2.16640 2.17445 2.20910 2.23124 2.23551 Alpha virt. eigenvalues -- 2.23942 2.25501 2.28016 2.28224 2.31834 Alpha virt. eigenvalues -- 2.32807 2.35246 2.35645 2.39162 2.41625 Alpha virt. eigenvalues -- 2.42552 2.43503 2.44514 2.45672 2.46105 Alpha virt. eigenvalues -- 2.49389 2.49739 2.50743 2.52907 2.53508 Alpha virt. eigenvalues -- 2.54526 2.57178 2.57898 2.59934 2.60833 Alpha virt. eigenvalues -- 2.62000 2.63558 2.66982 2.67609 2.69422 Alpha virt. eigenvalues -- 2.69911 2.71683 2.73470 2.74146 2.77061 Alpha virt. eigenvalues -- 2.77992 2.79369 2.80312 2.81215 2.82146 Alpha virt. eigenvalues -- 2.84337 2.85272 2.86833 2.89618 2.91032 Alpha virt. eigenvalues -- 2.91941 2.92305 2.95294 2.98509 2.99875 Alpha virt. eigenvalues -- 3.00773 3.04231 3.08288 3.12903 3.17789 Alpha virt. eigenvalues -- 3.23406 3.27978 3.29761 3.31201 3.32703 Alpha virt. eigenvalues -- 3.33616 3.39579 3.41111 3.42330 3.43207 Alpha virt. eigenvalues -- 3.44829 3.47204 3.48731 3.49835 3.51481 Alpha virt. eigenvalues -- 3.53339 3.55394 3.93444 4.05895 4.35932 Alpha virt. eigenvalues -- 4.41925 4.43455 4.44817 4.48197 4.52841 Alpha virt. eigenvalues -- 4.62506 4.64879 4.75093 4.77429 4.84778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106172 0.220505 0.279630 -0.043199 -0.031115 0.007816 2 C 0.220505 5.079017 0.288925 -0.050591 0.390340 -0.071478 3 C 0.279630 0.288925 5.002277 0.391483 -0.046840 -0.051375 4 C -0.043199 -0.050591 0.391483 4.924086 0.003792 0.006518 5 C -0.031115 0.390340 -0.046840 0.003792 4.902698 0.345966 6 C 0.007816 -0.071478 -0.051375 0.006518 0.345966 5.118130 7 C -0.064483 0.004990 -0.046559 0.350271 -0.000424 -0.000236 8 C 0.381904 -0.032223 -0.036295 -0.071534 0.002761 -0.000605 9 C -0.043335 -0.030096 0.408287 -0.035907 -0.058823 0.327546 10 O 0.003823 -0.004175 -0.046291 0.002826 0.002742 -0.040510 11 C -0.000126 0.000059 0.003531 0.000462 -0.000198 -0.001345 12 O 0.000002 -0.000007 -0.000054 0.000007 0.000051 -0.003907 13 C 0.000000 0.000006 -0.000019 0.000000 -0.000201 0.000425 14 H 0.380442 -0.029063 -0.030151 0.002974 -0.005448 -0.001514 15 H -0.029681 0.381314 -0.029718 -0.003155 -0.034582 0.005760 16 H -0.005922 0.007093 -0.037194 0.367275 -0.000122 -0.000201 17 H 0.007345 -0.006366 -0.033464 0.380299 0.000070 0.000174 18 H 0.005618 -0.035246 -0.003352 0.000044 0.377874 -0.031550 19 H -0.007965 -0.032671 0.004675 -0.000141 0.374675 -0.033933 20 H 0.004139 -0.004085 -0.003111 -0.000173 -0.032200 0.356001 21 H 0.000068 0.004569 0.003477 -0.000141 -0.025883 0.369135 22 H -0.005009 0.006046 -0.005104 -0.034304 -0.000016 0.000005 23 H 0.005215 -0.000179 0.004246 -0.027737 0.000002 0.000003 24 H -0.031939 -0.007891 0.004415 0.005365 0.000096 0.000028 25 H -0.035979 0.005771 -0.004433 0.001042 -0.000125 0.000029 26 H -0.002395 0.006735 -0.049335 -0.004153 0.006941 -0.062741 27 H 0.000013 -0.000015 0.000256 -0.000058 0.000068 -0.000670 28 H 0.000005 0.000010 -0.000198 -0.000077 0.000009 -0.000348 29 H 0.000000 0.000000 0.000001 0.000000 0.000005 -0.000048 30 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000035 31 H -0.000001 -0.000010 -0.000025 -0.000003 0.000219 0.000091 7 8 9 10 11 12 1 C -0.064483 0.381904 -0.043335 0.003823 -0.000126 0.000002 2 C 0.004990 -0.032223 -0.030096 -0.004175 0.000059 -0.000007 3 C -0.046559 -0.036295 0.408287 -0.046291 0.003531 -0.000054 4 C 0.350271 -0.071534 -0.035907 0.002826 0.000462 0.000007 5 C -0.000424 0.002761 -0.058823 0.002742 -0.000198 0.000051 6 C -0.000236 -0.000605 0.327546 -0.040510 -0.001345 -0.003907 7 C 4.980089 0.362841 0.004816 0.000168 0.000006 0.000000 8 C 0.362841 4.908999 0.004073 -0.000067 0.000001 0.000000 9 C 0.004816 0.004073 4.758421 0.191082 -0.019494 0.000826 10 O 0.000168 -0.000067 0.191082 8.320712 0.243867 -0.056700 11 C 0.000006 0.000001 -0.019494 0.243867 4.535099 0.249202 12 O 0.000000 0.000000 0.000826 -0.056700 0.249202 8.224907 13 C 0.000000 0.000000 -0.000465 -0.001207 -0.036124 0.245359 14 H 0.005333 -0.036423 -0.004668 0.000008 0.000003 0.000000 15 H -0.001543 -0.005017 0.001936 0.000055 0.000000 0.000000 16 H -0.032020 -0.000406 -0.003786 -0.000384 -0.000005 0.000000 17 H -0.033704 0.004847 -0.003143 0.004504 -0.000096 0.000001 18 H 0.000025 -0.000124 -0.002101 0.002290 0.000028 0.000005 19 H 0.000025 0.000090 0.005332 -0.000045 0.000003 -0.000003 20 H 0.000000 0.000058 -0.026179 0.003045 0.000068 0.000095 21 H 0.000003 0.000001 -0.022865 -0.004853 0.000109 0.012843 22 H 0.383986 -0.034271 -0.000062 -0.000001 0.000000 0.000000 23 H 0.377299 -0.029743 -0.000128 0.000000 0.000000 0.000000 24 H -0.033239 0.375341 -0.000114 0.000001 0.000000 0.000000 25 H -0.032862 0.376250 -0.000003 0.000000 0.000000 0.000000 26 H 0.000063 0.000050 0.372652 -0.044281 -0.010342 -0.000867 27 H 0.000000 0.000000 -0.014536 -0.037029 0.379341 -0.046345 28 H -0.000001 0.000000 0.004997 -0.048932 0.380198 -0.044010 29 H 0.000000 0.000000 0.000057 -0.000984 -0.007974 -0.037135 30 H 0.000000 0.000000 -0.000017 0.000015 0.004979 -0.032487 31 H 0.000000 0.000000 -0.000189 0.010959 -0.006461 -0.038624 13 14 15 16 17 18 1 C 0.000000 0.380442 -0.029681 -0.005922 0.007345 0.005618 2 C 0.000006 -0.029063 0.381314 0.007093 -0.006366 -0.035246 3 C -0.000019 -0.030151 -0.029718 -0.037194 -0.033464 -0.003352 4 C 0.000000 0.002974 -0.003155 0.367275 0.380299 0.000044 5 C -0.000201 -0.005448 -0.034582 -0.000122 0.000070 0.377874 6 C 0.000425 -0.001514 0.005760 -0.000201 0.000174 -0.031550 7 C 0.000000 0.005333 -0.001543 -0.032020 -0.033704 0.000025 8 C 0.000000 -0.036423 -0.005017 -0.000406 0.004847 -0.000124 9 C -0.000465 -0.004668 0.001936 -0.003786 -0.003143 -0.002101 10 O -0.001207 0.000008 0.000055 -0.000384 0.004504 0.002290 11 C -0.036124 0.000003 0.000000 -0.000005 -0.000096 0.000028 12 O 0.245359 0.000000 0.000000 0.000000 0.000001 0.000005 13 C 4.731876 0.000000 0.000000 0.000000 0.000000 -0.000092 14 H 0.000000 0.634167 0.001977 0.000285 -0.000126 0.000078 15 H 0.000000 0.001977 0.630202 0.000002 0.001417 -0.004711 16 H 0.000000 0.000285 0.000002 0.656022 -0.040616 -0.000005 17 H 0.000000 -0.000126 0.001417 -0.040616 0.619247 -0.000024 18 H -0.000092 0.000078 -0.004711 -0.000005 -0.000024 0.629992 19 H 0.000005 0.002330 0.000948 0.000005 -0.000005 -0.040466 20 H 0.000005 0.002439 -0.000144 0.000000 -0.000004 0.005297 21 H -0.000744 -0.000127 -0.000097 0.000001 0.000004 -0.007199 22 H 0.000000 -0.000108 0.002009 0.005347 -0.007537 -0.000001 23 H 0.000000 -0.000113 -0.000115 -0.007979 0.002103 0.000000 24 H 0.000000 0.001034 0.002137 -0.000234 -0.000077 -0.000005 25 H 0.000000 -0.004647 0.000059 0.001685 -0.000217 0.000003 26 H 0.000077 0.001360 -0.000154 0.003503 -0.000112 -0.000133 27 H 0.007094 0.000000 0.000000 0.000028 0.000026 0.000006 28 H -0.010547 0.000000 0.000000 0.000005 0.000016 0.000001 29 H 0.370797 0.000000 0.000000 0.000000 0.000000 -0.000002 30 H 0.393975 0.000000 0.000000 0.000000 0.000000 -0.000007 31 H 0.376442 0.000000 -0.000003 0.000000 -0.000002 0.001503 19 20 21 22 23 24 1 C -0.007965 0.004139 0.000068 -0.005009 0.005215 -0.031939 2 C -0.032671 -0.004085 0.004569 0.006046 -0.000179 -0.007891 3 C 0.004675 -0.003111 0.003477 -0.005104 0.004246 0.004415 4 C -0.000141 -0.000173 -0.000141 -0.034304 -0.027737 0.005365 5 C 0.374675 -0.032200 -0.025883 -0.000016 0.000002 0.000096 6 C -0.033933 0.356001 0.369135 0.000005 0.000003 0.000028 7 C 0.000025 0.000000 0.000003 0.383986 0.377299 -0.033239 8 C 0.000090 0.000058 0.000001 -0.034271 -0.029743 0.375341 9 C 0.005332 -0.026179 -0.022865 -0.000062 -0.000128 -0.000114 10 O -0.000045 0.003045 -0.004853 -0.000001 0.000000 0.000001 11 C 0.000003 0.000068 0.000109 0.000000 0.000000 0.000000 12 O -0.000003 0.000095 0.012843 0.000000 0.000000 0.000000 13 C 0.000005 0.000005 -0.000744 0.000000 0.000000 0.000000 14 H 0.002330 0.002439 -0.000127 -0.000108 -0.000113 0.001034 15 H 0.000948 -0.000144 -0.000097 0.002009 -0.000115 0.002137 16 H 0.000005 0.000000 0.000001 0.005347 -0.007979 -0.000234 17 H -0.000005 -0.000004 0.000004 -0.007537 0.002103 -0.000077 18 H -0.040466 0.005297 -0.007199 -0.000001 0.000000 -0.000005 19 H 0.642054 -0.007764 0.001710 0.000001 0.000000 -0.000012 20 H -0.007764 0.638131 -0.029790 0.000000 0.000000 -0.000003 21 H 0.001710 -0.029790 0.578524 0.000000 0.000000 0.000000 22 H 0.000001 0.000000 0.000000 0.626442 -0.037597 -0.007970 23 H 0.000000 0.000000 0.000000 -0.037597 0.627987 0.002347 24 H -0.000012 -0.000003 0.000000 -0.007970 0.002347 0.638474 25 H -0.000005 0.000001 0.000000 0.005272 -0.008273 -0.040931 26 H -0.000067 -0.002495 0.001195 0.000002 0.000000 -0.000006 27 H 0.000001 0.000042 -0.000113 0.000000 0.000000 0.000000 28 H 0.000000 0.000013 0.000238 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000199 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 -0.000107 0.000000 0.000000 0.000000 31 H -0.000009 0.000009 -0.000812 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.035979 -0.002395 0.000013 0.000005 0.000000 0.000000 2 C 0.005771 0.006735 -0.000015 0.000010 0.000000 0.000000 3 C -0.004433 -0.049335 0.000256 -0.000198 0.000001 0.000000 4 C 0.001042 -0.004153 -0.000058 -0.000077 0.000000 0.000000 5 C -0.000125 0.006941 0.000068 0.000009 0.000005 0.000003 6 C 0.000029 -0.062741 -0.000670 -0.000348 -0.000048 0.000035 7 C -0.032862 0.000063 0.000000 -0.000001 0.000000 0.000000 8 C 0.376250 0.000050 0.000000 0.000000 0.000000 0.000000 9 C -0.000003 0.372652 -0.014536 0.004997 0.000057 -0.000017 10 O 0.000000 -0.044281 -0.037029 -0.048932 -0.000984 0.000015 11 C 0.000000 -0.010342 0.379341 0.380198 -0.007974 0.004979 12 O 0.000000 -0.000867 -0.046345 -0.044010 -0.037135 -0.032487 13 C 0.000000 0.000077 0.007094 -0.010547 0.370797 0.393975 14 H -0.004647 0.001360 0.000000 0.000000 0.000000 0.000000 15 H 0.000059 -0.000154 0.000000 0.000000 0.000000 0.000000 16 H 0.001685 0.003503 0.000028 0.000005 0.000000 0.000000 17 H -0.000217 -0.000112 0.000026 0.000016 0.000000 0.000000 18 H 0.000003 -0.000133 0.000006 0.000001 -0.000002 -0.000007 19 H -0.000005 -0.000067 0.000001 0.000000 0.000000 0.000000 20 H 0.000001 -0.002495 0.000042 0.000013 0.000000 0.000000 21 H 0.000000 0.001195 -0.000113 0.000238 0.000199 -0.000107 22 H 0.005272 0.000002 0.000000 0.000000 0.000000 0.000000 23 H -0.008273 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.040931 -0.000006 0.000000 0.000000 0.000000 0.000000 25 H 0.642399 -0.000020 0.000000 0.000000 0.000000 0.000000 26 H -0.000020 0.698157 0.015984 0.000179 0.000002 0.000003 27 H 0.000000 0.015984 0.653247 -0.044224 -0.000049 -0.000255 28 H 0.000000 0.000179 -0.044224 0.665856 0.013657 -0.000074 29 H 0.000000 0.000002 -0.000049 0.013657 0.650795 -0.033898 30 H 0.000000 0.000003 -0.000255 -0.000074 -0.033898 0.590132 31 H 0.000000 0.000054 0.000115 -0.001402 -0.047761 -0.036153 31 1 C -0.000001 2 C -0.000010 3 C -0.000025 4 C -0.000003 5 C 0.000219 6 C 0.000091 7 C 0.000000 8 C 0.000000 9 C -0.000189 10 O 0.010959 11 C -0.006461 12 O -0.038624 13 C 0.376442 14 H 0.000000 15 H -0.000003 16 H 0.000000 17 H -0.000002 18 H 0.001503 19 H -0.000009 20 H 0.000009 21 H -0.000812 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000054 27 H 0.000115 28 H -0.001402 29 H -0.047761 30 H -0.036153 31 H 0.628636 Mulliken atomic charges: 1 1 C -0.101549 2 C -0.091285 3 C 0.032317 4 C -0.165270 5 C -0.172332 6 C -0.237203 7 C -0.224846 8 C -0.170507 9 C 0.185884 10 O -0.500637 11 C 0.285208 12 O -0.473158 13 C -0.076662 14 H 0.079960 15 H 0.081104 16 H 0.087624 17 H 0.105439 18 H 0.102252 19 H 0.091233 20 H 0.096605 21 H 0.120657 22 H 0.102870 23 H 0.092661 24 H 0.093183 25 H 0.094984 26 H 0.070145 27 H 0.087076 28 H 0.084628 29 H 0.092338 30 H 0.113857 31 H 0.113426 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021589 2 C -0.010181 3 C 0.032317 4 C 0.027794 5 C 0.021152 6 C -0.019940 7 C -0.029315 8 C 0.017660 9 C 0.256029 10 O -0.500637 11 C 0.456911 12 O -0.473158 13 C 0.242958 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.001409 2 C 0.008008 3 C -0.051431 4 C 0.115919 5 C 0.147910 6 C -0.004467 7 C 0.093833 8 C 0.145836 9 C 0.606517 10 O -0.897430 11 C 1.025717 12 O -0.809072 13 C 0.495367 14 H -0.037044 15 H -0.034859 16 H -0.058985 17 H -0.031925 18 H -0.050018 19 H -0.058714 20 H -0.037679 21 H 0.009184 22 H -0.040565 23 H -0.043419 24 H -0.060081 25 H -0.060748 26 H -0.097219 27 H -0.066238 28 H -0.088165 29 H -0.062748 30 H -0.022560 31 H -0.036333 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035635 2 C -0.026852 3 C -0.051431 4 C 0.025010 5 C 0.039178 6 C -0.032962 7 C 0.009848 8 C 0.025007 9 C 0.509298 10 O -0.897430 11 C 0.871314 12 O -0.809072 13 C 0.373727 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2830.7370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2268 Y= -0.1222 Z= 0.1897 Tot= 0.3199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.1490 YY= -78.2213 ZZ= -77.9913 XY= -0.2007 XZ= 3.7229 YZ= 1.1170 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0284 YY= -0.1008 ZZ= 0.1292 XY= -0.2007 XZ= 3.7229 YZ= 1.1170 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.8097 YYY= -7.5319 ZZZ= -0.8725 XYY= 13.0459 XXY= -5.3434 XXZ= 18.9932 XZZ= 6.5030 YZZ= -1.5927 YYZ= -2.4717 XYZ= 2.2146 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2724.4585 YYYY= -695.4683 ZZZZ= -305.5256 XXXY= 8.9463 XXXZ= 73.7467 YYYX= -10.6434 YYYZ= -0.8078 ZZZX= -5.3802 ZZZY= 1.9571 XXYY= -556.7092 XXZZ= -505.4741 YYZZ= -165.0219 XXYZ= 6.0662 YYXZ= 0.5147 ZZXY= -6.4456 N-N= 8.683982962300D+02 E-N=-3.086285271082D+03 KE= 5.750036115671D+02 Exact polarizability: 136.357 1.390 112.467 3.634 1.373 99.756 Approx polarizability: 165.368 -1.718 159.610 4.296 1.803 157.521 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -19.1281 -10.9005 -0.0009 -0.0007 -0.0006 6.9152 Low frequencies --- 33.3168 69.7309 104.9261 Diagonal vibrational polarizability: 27.7081149 10.6942145 4.6055622 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 32.3970 69.7029 104.9153 Red. masses -- 3.6274 3.2355 3.0030 Frc consts -- 0.0022 0.0093 0.0195 IR Inten -- 0.1302 0.3565 0.4030 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.05 0.04 0.04 0.05 -0.03 -0.05 2 6 -0.06 0.00 0.02 0.08 -0.06 0.04 -0.03 0.02 0.00 3 6 0.00 0.01 0.03 0.00 -0.04 -0.02 0.00 -0.03 0.10 4 6 0.00 0.00 -0.02 -0.06 -0.02 -0.08 -0.07 0.02 0.15 5 6 -0.06 0.02 0.09 0.12 -0.11 0.04 0.00 -0.02 0.04 6 6 0.01 0.04 0.13 0.04 -0.09 -0.01 0.03 -0.07 0.08 7 6 -0.03 -0.02 -0.10 -0.04 0.04 -0.03 -0.10 0.08 -0.02 8 6 0.01 -0.02 -0.11 0.01 0.10 0.03 0.02 0.02 -0.14 9 6 0.03 0.04 0.10 0.01 -0.08 -0.02 -0.01 -0.07 0.08 10 8 0.01 0.05 0.14 -0.01 -0.08 0.01 0.04 -0.12 -0.02 11 6 -0.04 -0.08 0.12 0.02 -0.04 0.06 0.05 0.06 -0.11 12 8 -0.01 -0.12 -0.13 -0.05 0.04 -0.02 -0.04 0.15 -0.04 13 6 0.13 0.08 -0.22 -0.15 0.26 -0.04 0.04 0.00 -0.03 14 1 0.05 0.01 -0.02 0.06 0.07 0.07 0.15 -0.09 -0.08 15 1 -0.12 -0.01 -0.01 0.10 -0.08 0.05 -0.11 0.09 -0.03 16 1 0.06 0.01 -0.02 -0.12 0.02 -0.11 -0.01 -0.06 0.22 17 1 -0.05 0.00 0.01 -0.08 -0.09 -0.11 -0.17 0.08 0.24 18 1 -0.11 0.02 0.12 0.15 -0.19 0.01 -0.04 -0.03 0.06 19 1 -0.07 0.02 0.09 0.17 -0.09 0.11 0.05 -0.02 0.00 20 1 0.05 0.04 0.11 -0.01 -0.06 0.02 0.08 -0.07 0.06 21 1 0.00 0.05 0.18 0.04 -0.10 -0.08 0.03 -0.10 0.11 22 1 -0.09 -0.03 -0.11 0.00 -0.01 -0.02 -0.20 0.16 -0.05 23 1 -0.01 -0.03 -0.15 -0.09 0.09 -0.06 -0.10 0.08 -0.02 24 1 -0.02 -0.03 -0.15 0.06 0.13 0.08 -0.02 0.06 -0.27 25 1 0.07 -0.01 -0.13 -0.03 0.17 0.02 0.12 -0.05 -0.15 26 1 0.09 0.04 0.10 0.02 -0.09 -0.01 -0.07 -0.04 0.06 27 1 -0.12 -0.27 0.18 0.06 -0.14 0.08 0.03 0.16 -0.13 28 1 -0.03 0.00 0.25 0.08 0.04 0.14 0.16 0.02 -0.22 29 1 0.15 0.15 -0.12 -0.11 0.36 0.11 0.26 -0.01 -0.24 30 1 0.14 0.04 -0.42 -0.19 0.30 -0.11 -0.11 0.16 0.03 31 1 0.20 0.20 -0.21 -0.21 0.30 -0.14 0.04 -0.27 0.13 4 5 6 A A A Frequencies -- 120.1676 156.6656 199.3626 Red. masses -- 2.7527 1.2919 2.4063 Frc consts -- 0.0234 0.0187 0.0563 IR Inten -- 1.9762 0.4448 2.3762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.00 -0.01 0.01 0.02 0.03 0.11 2 6 0.02 -0.05 0.00 -0.01 -0.02 0.01 0.06 0.02 0.09 3 6 -0.04 -0.04 -0.04 -0.01 -0.02 0.02 0.02 0.01 0.10 4 6 -0.08 -0.03 -0.09 -0.05 -0.01 0.02 0.02 0.00 0.07 5 6 0.03 -0.07 -0.03 0.00 -0.03 0.01 0.03 0.05 -0.07 6 6 -0.06 -0.05 -0.09 -0.04 -0.02 -0.02 -0.06 -0.01 -0.10 7 6 -0.06 0.01 -0.02 -0.05 0.02 -0.01 -0.07 -0.11 -0.17 8 6 -0.05 0.06 0.05 -0.01 0.02 -0.02 0.01 0.03 -0.01 9 6 -0.03 -0.05 -0.03 -0.02 -0.02 0.00 -0.02 -0.01 0.03 10 8 -0.01 0.06 0.06 0.03 0.02 -0.01 0.03 0.06 0.03 11 6 0.02 0.07 0.10 0.03 0.04 -0.03 0.00 0.00 -0.02 12 8 0.00 0.09 0.05 0.06 0.01 0.00 0.03 -0.04 -0.02 13 6 0.24 -0.04 -0.01 0.04 0.01 0.01 -0.06 -0.02 0.01 14 1 -0.04 0.04 0.04 0.03 -0.01 0.01 0.06 0.04 0.12 15 1 0.05 -0.06 0.02 -0.01 -0.01 0.01 0.11 0.05 0.12 16 1 -0.14 0.02 -0.13 -0.04 -0.02 0.04 0.22 -0.03 0.11 17 1 -0.08 -0.10 -0.13 -0.08 -0.01 0.04 -0.09 0.07 0.17 18 1 0.09 -0.11 -0.08 0.02 -0.06 -0.01 0.12 0.13 -0.12 19 1 0.04 -0.06 0.02 0.01 -0.02 0.04 -0.02 0.03 -0.11 20 1 -0.15 -0.07 -0.07 -0.07 -0.02 0.00 -0.15 -0.08 -0.10 21 1 -0.06 -0.02 -0.17 -0.04 -0.01 -0.05 -0.06 0.02 -0.20 22 1 -0.01 -0.04 0.00 -0.07 0.02 -0.01 -0.30 -0.30 -0.14 23 1 -0.10 0.04 -0.03 -0.06 0.03 -0.02 0.02 -0.13 -0.45 24 1 0.01 0.08 0.12 -0.01 0.03 -0.04 0.01 -0.02 0.05 25 1 -0.11 0.13 0.05 0.00 0.02 -0.03 0.04 0.19 -0.08 26 1 0.01 -0.12 0.01 -0.03 -0.04 0.01 -0.09 -0.09 0.05 27 1 0.03 0.01 0.11 0.02 0.09 -0.04 -0.05 0.02 -0.02 28 1 0.04 0.10 0.14 0.02 0.01 -0.07 -0.03 -0.03 -0.04 29 1 0.48 -0.06 -0.24 -0.45 -0.11 0.22 0.05 0.02 0.00 30 1 0.11 0.09 -0.06 0.43 -0.39 -0.03 -0.16 0.09 0.07 31 1 0.33 -0.25 0.23 0.16 0.51 -0.16 -0.14 -0.15 -0.01 7 8 9 A A A Frequencies -- 215.9909 229.9614 263.8213 Red. masses -- 2.6255 2.5396 2.0036 Frc consts -- 0.0722 0.0791 0.0822 IR Inten -- 6.6730 5.5360 0.3737 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.01 0.02 0.00 0.04 0.02 0.09 2 6 -0.02 -0.06 0.01 0.04 0.01 0.00 0.05 -0.03 0.10 3 6 -0.01 -0.04 -0.02 0.00 0.03 -0.03 0.03 -0.01 0.06 4 6 -0.05 0.00 0.04 0.09 0.04 0.09 -0.03 -0.03 -0.11 5 6 0.01 -0.09 0.08 0.14 -0.09 0.08 -0.02 0.04 -0.05 6 6 -0.11 0.05 -0.04 -0.02 0.02 -0.06 -0.03 -0.01 -0.04 7 6 -0.03 0.09 0.07 0.06 -0.02 -0.01 0.04 0.06 0.04 8 6 0.00 -0.01 -0.07 0.05 -0.08 -0.08 0.07 -0.06 -0.10 9 6 -0.01 0.03 -0.03 -0.03 0.03 -0.06 0.00 -0.02 0.05 10 8 0.07 0.14 -0.02 -0.10 0.03 0.00 0.01 0.01 0.06 11 6 0.04 0.00 -0.02 -0.09 0.02 0.05 -0.03 0.01 -0.01 12 8 0.15 -0.11 -0.02 -0.13 0.05 0.02 -0.06 0.03 -0.02 13 6 -0.05 0.01 0.02 0.01 -0.03 -0.01 -0.04 -0.04 -0.01 14 1 0.03 -0.01 -0.01 0.00 0.02 -0.01 0.08 0.08 0.14 15 1 -0.03 -0.09 0.00 0.06 -0.03 0.01 0.11 -0.01 0.13 16 1 -0.13 -0.05 0.07 0.18 -0.08 0.20 -0.16 0.14 -0.25 17 1 -0.06 0.01 0.05 0.10 0.20 0.18 0.00 -0.23 -0.24 18 1 0.06 -0.28 0.03 0.19 -0.37 0.02 0.04 0.21 -0.08 19 1 0.07 -0.05 0.27 0.29 -0.02 0.31 -0.13 0.00 -0.16 20 1 -0.26 0.06 0.04 -0.17 0.06 0.02 -0.06 -0.08 -0.06 21 1 -0.11 0.11 -0.16 -0.02 0.03 -0.20 -0.04 0.02 -0.07 22 1 0.03 0.23 0.03 -0.03 0.03 -0.03 0.20 0.23 0.01 23 1 -0.08 0.10 0.21 0.10 -0.06 -0.02 -0.04 0.08 0.25 24 1 -0.06 0.01 -0.21 -0.07 -0.14 -0.20 -0.10 -0.11 -0.33 25 1 0.10 -0.13 -0.07 0.20 -0.15 -0.12 0.32 -0.20 -0.15 26 1 0.02 0.01 -0.03 -0.03 0.00 -0.05 -0.01 -0.07 0.06 27 1 0.01 -0.01 -0.01 -0.07 -0.04 0.06 -0.09 0.04 -0.01 28 1 -0.06 -0.03 0.00 -0.08 0.06 0.10 0.01 0.00 -0.05 29 1 0.19 0.14 0.04 -0.09 -0.10 -0.06 -0.10 -0.09 -0.04 30 1 -0.29 0.26 0.10 0.11 -0.15 -0.06 0.01 -0.09 0.03 31 1 -0.23 -0.26 -0.04 0.11 0.07 0.06 -0.02 -0.02 0.00 10 11 12 A A A Frequencies -- 287.5295 338.6293 370.3906 Red. masses -- 3.0228 2.6113 2.6833 Frc consts -- 0.1472 0.1764 0.2169 IR Inten -- 2.6765 0.8928 1.5701 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.13 -0.08 0.04 0.00 -0.11 0.04 0.06 2 6 -0.03 0.05 -0.10 -0.08 0.19 -0.02 0.05 -0.05 0.00 3 6 0.02 -0.03 0.02 -0.05 0.09 0.11 -0.05 0.01 -0.09 4 6 0.01 -0.04 -0.05 -0.01 0.03 -0.09 -0.04 0.02 0.02 5 6 0.05 -0.04 0.02 0.11 -0.01 0.01 0.06 -0.04 -0.05 6 6 0.00 -0.02 0.00 0.02 -0.06 -0.01 0.20 -0.07 0.04 7 6 0.03 -0.02 0.00 0.01 -0.07 0.01 -0.06 -0.03 0.01 8 6 0.02 0.05 0.07 -0.05 -0.10 -0.01 -0.09 -0.07 -0.01 9 6 0.03 -0.02 0.11 -0.06 -0.02 0.06 0.00 -0.01 -0.03 10 8 0.07 0.11 0.18 0.00 -0.05 -0.01 0.02 0.12 0.08 11 6 -0.05 0.06 -0.04 0.02 0.00 -0.04 -0.03 0.07 -0.01 12 8 -0.05 0.06 -0.08 0.08 -0.04 0.02 0.04 0.02 -0.05 13 6 -0.12 -0.09 -0.02 0.05 0.05 0.01 -0.04 -0.02 -0.01 14 1 0.07 -0.19 -0.22 -0.11 -0.07 -0.08 -0.17 0.13 0.12 15 1 -0.17 0.15 -0.16 -0.10 0.32 -0.02 0.19 -0.13 0.06 16 1 -0.02 0.03 -0.11 -0.03 0.24 -0.27 -0.03 -0.07 0.10 17 1 0.01 -0.13 -0.10 0.04 -0.17 -0.24 -0.01 0.13 0.07 18 1 0.03 -0.22 0.02 0.09 -0.27 0.01 0.00 0.03 0.01 19 1 0.17 0.00 0.13 0.37 0.07 0.13 0.05 -0.06 -0.12 20 1 -0.10 -0.07 0.01 -0.03 -0.06 0.00 0.50 0.08 -0.01 21 1 -0.01 0.02 -0.09 0.03 -0.10 -0.08 0.23 -0.30 0.31 22 1 0.07 -0.09 0.02 0.07 -0.06 0.01 -0.09 -0.01 0.01 23 1 0.00 0.01 -0.04 0.03 -0.10 0.05 -0.02 -0.07 0.02 24 1 0.19 0.14 0.25 -0.15 -0.18 -0.08 -0.20 -0.14 -0.11 25 1 -0.22 0.13 0.13 0.06 -0.16 -0.03 0.05 -0.12 -0.05 26 1 0.08 -0.10 0.14 -0.18 -0.07 0.07 0.09 -0.06 0.00 27 1 -0.23 0.14 -0.04 0.01 0.11 -0.07 -0.12 0.11 -0.01 28 1 0.03 0.01 -0.16 -0.01 -0.06 -0.12 -0.03 0.04 -0.06 29 1 -0.22 -0.18 -0.08 0.12 0.12 0.07 -0.06 -0.04 -0.02 30 1 -0.07 -0.13 0.13 -0.01 0.11 -0.03 -0.05 0.00 0.08 31 1 -0.15 -0.12 -0.04 0.01 0.04 -0.02 -0.09 -0.07 -0.05 13 14 15 A A A Frequencies -- 417.3885 442.8014 500.6716 Red. masses -- 3.0369 2.1857 2.9435 Frc consts -- 0.3117 0.2525 0.4347 IR Inten -- 0.3646 4.6090 2.2892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.12 0.03 0.00 -0.06 0.01 -0.03 -0.06 0.00 2 6 -0.06 -0.01 0.00 0.02 0.06 -0.01 0.10 -0.01 -0.05 3 6 -0.01 0.08 -0.10 0.01 -0.01 0.07 0.04 -0.02 -0.06 4 6 0.05 0.12 -0.01 -0.08 -0.03 0.00 -0.10 -0.01 0.01 5 6 -0.05 -0.04 0.00 0.05 0.05 0.01 0.08 0.08 0.00 6 6 -0.07 -0.02 -0.02 0.04 0.07 0.00 0.04 0.16 -0.03 7 6 0.03 0.02 -0.01 -0.09 -0.04 0.02 -0.13 -0.04 0.04 8 6 -0.08 -0.01 0.00 -0.03 -0.04 0.01 -0.07 -0.07 0.01 9 6 0.10 -0.05 0.05 0.02 0.04 -0.05 0.15 0.08 0.04 10 8 0.10 -0.12 0.08 0.03 0.03 -0.09 0.05 -0.06 0.06 11 6 0.14 -0.06 0.03 0.10 -0.04 0.11 -0.02 -0.05 -0.08 12 8 0.01 0.06 -0.06 -0.02 0.07 -0.06 -0.08 -0.03 0.07 13 6 -0.05 -0.06 -0.01 -0.06 -0.07 -0.01 0.02 0.04 0.01 14 1 -0.23 0.27 0.13 0.01 -0.15 -0.06 -0.11 -0.07 -0.01 15 1 0.05 -0.13 0.05 0.00 0.12 -0.01 0.17 -0.07 -0.01 16 1 0.11 0.01 0.08 -0.13 0.08 -0.09 -0.18 -0.01 0.00 17 1 0.10 0.27 0.05 -0.11 -0.18 -0.07 -0.11 -0.06 -0.02 18 1 -0.03 -0.12 -0.02 0.04 -0.02 0.01 0.10 0.01 -0.02 19 1 0.01 -0.01 0.06 0.09 0.06 0.06 0.05 0.08 0.10 20 1 -0.31 -0.20 -0.01 0.07 0.12 0.01 -0.22 0.00 0.00 21 1 -0.11 0.23 -0.20 0.05 0.03 0.02 0.01 0.35 -0.24 22 1 0.02 0.03 -0.02 -0.11 -0.05 0.03 -0.19 -0.07 0.04 23 1 0.10 -0.03 0.01 -0.08 -0.04 -0.01 -0.09 -0.07 -0.02 24 1 -0.15 -0.09 0.00 -0.04 -0.02 -0.05 -0.09 -0.03 -0.08 25 1 -0.03 -0.02 -0.02 0.01 -0.06 0.00 -0.01 -0.10 0.00 26 1 0.18 -0.06 0.07 -0.03 0.09 -0.07 0.29 0.14 0.02 27 1 0.11 -0.18 0.07 0.23 -0.44 0.20 -0.10 0.21 -0.14 28 1 0.25 0.04 0.10 0.13 0.21 0.47 -0.01 -0.21 -0.32 29 1 -0.16 -0.14 -0.07 -0.17 -0.18 -0.10 0.09 0.09 0.04 30 1 0.01 -0.10 0.13 0.01 -0.13 0.15 0.01 0.03 -0.16 31 1 -0.08 -0.08 -0.04 -0.08 -0.11 -0.02 0.10 0.10 0.07 16 17 18 A A A Frequencies -- 592.7029 629.3163 658.6566 Red. masses -- 4.3665 2.5845 2.4561 Frc consts -- 0.9038 0.6031 0.6278 IR Inten -- 7.4989 3.3223 0.5927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.04 0.06 0.13 -0.01 0.04 -0.10 -0.04 2 6 -0.10 -0.03 0.04 -0.04 0.05 -0.04 0.00 -0.09 0.03 3 6 0.07 0.03 0.15 -0.04 0.01 -0.10 0.08 0.08 0.06 4 6 0.05 0.06 0.00 -0.06 0.02 0.00 0.00 0.22 0.00 5 6 -0.07 -0.12 -0.06 -0.05 -0.01 0.02 -0.07 -0.09 -0.03 6 6 0.05 -0.02 -0.06 -0.05 -0.07 0.03 0.02 0.02 -0.06 7 6 0.03 0.06 -0.05 -0.05 -0.07 0.10 -0.04 0.01 0.07 8 6 -0.09 0.02 -0.03 0.19 0.00 0.08 0.01 -0.02 0.01 9 6 0.05 0.01 -0.02 0.00 -0.05 -0.03 0.03 0.01 -0.01 10 8 0.20 0.15 -0.08 0.08 0.07 -0.02 -0.07 -0.04 0.02 11 6 0.03 -0.15 -0.07 0.02 -0.05 -0.03 -0.03 0.05 0.02 12 8 -0.21 -0.02 0.11 -0.07 -0.01 0.04 0.05 0.00 -0.02 13 6 0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.02 0.02 0.09 -0.06 0.13 -0.02 0.08 -0.05 0.01 15 1 -0.03 0.03 0.08 -0.13 0.04 -0.08 0.03 -0.19 0.04 16 1 0.09 0.15 -0.07 -0.20 0.01 0.00 -0.19 0.45 -0.20 17 1 -0.05 -0.07 -0.01 0.11 0.03 -0.10 0.11 -0.06 -0.22 18 1 -0.05 -0.30 -0.09 -0.08 0.04 0.05 -0.01 -0.17 -0.08 19 1 0.04 -0.08 0.10 -0.02 -0.01 -0.07 -0.08 -0.08 0.10 20 1 0.30 0.07 -0.12 -0.01 -0.02 0.04 0.12 0.02 -0.10 21 1 0.06 -0.09 0.24 -0.04 -0.08 0.07 0.01 0.06 0.10 22 1 0.10 0.16 -0.07 -0.30 -0.39 0.16 -0.35 -0.23 0.10 23 1 0.07 0.00 0.11 -0.01 -0.01 -0.36 0.19 -0.12 -0.29 24 1 -0.01 0.03 0.11 0.02 -0.02 -0.22 0.08 0.11 -0.07 25 1 -0.22 0.11 -0.02 0.43 -0.21 0.06 -0.03 -0.12 0.06 26 1 -0.12 -0.09 0.01 0.04 -0.04 -0.03 -0.04 -0.05 0.01 27 1 0.09 -0.12 -0.09 0.04 -0.05 -0.04 -0.06 0.07 0.02 28 1 -0.02 -0.20 -0.10 0.00 -0.07 -0.04 -0.02 0.04 0.00 29 1 0.10 0.06 -0.01 0.03 0.02 0.00 -0.02 -0.01 0.01 30 1 0.01 -0.02 -0.26 0.00 -0.01 -0.09 -0.01 0.01 0.05 31 1 0.18 0.14 0.17 0.06 0.04 0.06 -0.04 -0.03 -0.04 19 20 21 A A A Frequencies -- 674.3168 789.7817 818.8528 Red. masses -- 2.5456 2.4975 2.9842 Frc consts -- 0.6820 0.9179 1.1789 IR Inten -- 2.4445 1.9495 2.5474 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.07 -0.02 -0.02 0.08 -0.07 0.17 -0.12 2 6 0.10 -0.02 0.02 -0.10 0.06 -0.02 0.07 -0.17 -0.07 3 6 0.00 0.04 -0.02 0.09 -0.01 0.02 -0.07 0.00 0.12 4 6 0.02 0.13 -0.02 0.01 -0.03 0.01 0.03 -0.06 0.04 5 6 0.08 0.09 0.11 -0.02 -0.10 -0.05 0.05 -0.10 -0.03 6 6 -0.06 -0.14 0.11 0.07 -0.11 0.08 0.09 0.05 0.00 7 6 0.00 0.00 0.00 -0.02 0.03 -0.02 0.05 -0.01 0.04 8 6 -0.09 -0.04 -0.03 0.01 0.01 0.02 -0.05 0.06 -0.01 9 6 -0.03 -0.07 -0.02 0.18 0.04 0.00 -0.04 0.09 0.14 10 8 0.04 0.08 -0.04 -0.06 0.04 -0.09 0.00 0.01 -0.04 11 6 0.00 -0.01 -0.01 -0.08 0.08 0.03 0.01 -0.01 -0.01 12 8 -0.04 -0.01 0.02 0.01 -0.01 0.00 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 14 1 0.02 -0.12 -0.10 -0.10 0.04 0.11 0.07 0.05 -0.19 15 1 0.06 -0.15 -0.01 -0.04 0.14 0.02 -0.10 0.09 -0.14 16 1 0.00 0.20 -0.07 -0.02 -0.03 0.00 -0.02 0.06 -0.06 17 1 0.07 0.08 -0.08 -0.10 -0.11 0.03 0.07 -0.17 -0.05 18 1 0.00 0.49 0.20 -0.21 0.03 0.09 -0.01 0.23 0.03 19 1 -0.05 0.00 -0.31 0.12 -0.09 -0.32 -0.35 -0.23 -0.18 20 1 -0.35 -0.13 0.24 -0.39 -0.34 0.16 -0.19 -0.05 0.07 21 1 -0.05 -0.13 -0.25 0.01 0.31 -0.29 0.08 0.14 -0.26 22 1 -0.04 0.03 -0.01 -0.03 0.01 -0.01 -0.08 -0.20 0.08 23 1 0.13 -0.11 0.03 -0.04 0.05 -0.04 0.08 0.02 -0.19 24 1 0.00 0.01 0.05 -0.03 0.01 -0.05 -0.24 -0.10 -0.11 25 1 -0.22 -0.02 0.01 0.10 0.02 -0.02 0.05 -0.16 0.03 26 1 -0.05 -0.03 -0.04 0.23 0.19 -0.07 -0.23 0.09 0.13 27 1 0.03 -0.06 -0.01 -0.04 0.04 0.03 0.07 -0.09 0.00 28 1 -0.04 0.00 0.03 -0.15 0.09 0.08 -0.03 0.04 0.09 29 1 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 30 1 0.00 -0.01 -0.05 -0.01 0.01 0.00 0.00 0.00 -0.01 31 1 0.03 0.02 0.03 -0.01 -0.01 -0.02 0.01 0.01 0.01 22 23 24 A A A Frequencies -- 840.8786 876.5054 879.2012 Red. masses -- 2.3635 2.5763 2.4971 Frc consts -- 0.9846 1.1662 1.1373 IR Inten -- 3.0995 2.1303 2.8978 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.09 0.01 -0.13 0.01 0.00 -0.11 0.03 2 6 -0.07 -0.03 0.14 -0.12 0.02 0.14 0.08 -0.02 -0.03 3 6 -0.07 0.08 -0.04 -0.07 -0.01 -0.07 -0.05 -0.01 -0.03 4 6 -0.09 0.04 -0.04 0.14 -0.07 -0.06 -0.01 0.07 -0.09 5 6 0.03 -0.05 -0.02 0.05 0.02 0.03 0.02 -0.03 -0.13 6 6 0.07 0.00 -0.05 0.06 0.00 -0.07 -0.10 -0.03 0.10 7 6 -0.06 -0.11 0.02 -0.03 0.04 0.08 0.00 0.07 -0.05 8 6 0.09 -0.08 -0.03 -0.09 0.12 -0.03 0.03 -0.01 0.09 9 6 0.02 0.07 0.09 -0.02 0.06 0.00 -0.04 0.09 0.18 10 8 0.00 0.01 -0.04 0.01 -0.01 0.02 0.00 0.02 -0.05 11 6 0.01 0.00 -0.01 0.02 -0.03 -0.01 0.01 -0.01 -0.02 12 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 14 1 0.01 0.23 0.07 0.12 -0.13 0.02 -0.07 -0.22 -0.07 15 1 -0.17 0.03 0.10 -0.21 0.01 0.10 0.20 0.03 0.03 16 1 0.08 -0.13 0.11 0.10 -0.18 0.02 0.22 -0.10 0.07 17 1 0.01 0.34 0.07 0.33 0.12 -0.06 -0.10 0.32 0.10 18 1 0.11 0.13 -0.06 0.10 0.16 0.00 0.13 -0.24 -0.22 19 1 -0.05 -0.09 -0.12 0.08 0.02 -0.12 0.13 0.02 0.07 20 1 -0.03 -0.11 -0.06 0.00 0.00 -0.04 0.07 -0.20 -0.05 21 1 0.06 0.07 -0.14 0.08 -0.06 -0.17 -0.09 -0.08 0.23 22 1 0.16 0.16 -0.03 -0.12 -0.27 0.16 0.14 -0.08 0.00 23 1 -0.16 -0.08 0.34 -0.01 0.08 -0.22 -0.06 0.13 -0.10 24 1 0.36 0.05 0.25 -0.12 0.33 -0.41 -0.08 0.02 -0.16 25 1 -0.26 0.12 0.03 0.11 -0.18 0.00 0.23 -0.18 0.07 26 1 -0.10 0.06 0.08 -0.02 0.02 0.02 0.00 0.29 0.10 27 1 0.05 -0.06 0.00 0.02 -0.02 -0.01 0.08 -0.12 -0.01 28 1 -0.03 0.03 0.06 0.04 -0.03 -0.03 -0.04 0.05 0.10 29 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 30 1 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 31 1 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.01 0.02 25 26 27 A A A Frequencies -- 888.9959 913.9743 928.2998 Red. masses -- 1.8312 2.1947 2.3016 Frc consts -- 0.8527 1.0802 1.1686 IR Inten -- 2.2468 2.3715 8.0288 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 -0.07 -0.07 0.00 0.00 0.03 -0.07 2 6 0.02 0.01 0.01 -0.09 -0.03 0.02 0.00 -0.04 -0.02 3 6 -0.01 -0.02 -0.05 -0.03 -0.02 -0.04 0.07 0.02 0.04 4 6 0.05 -0.06 0.07 -0.06 -0.02 0.06 0.01 -0.03 -0.05 5 6 0.01 0.04 -0.07 0.04 0.08 0.02 -0.04 0.15 0.08 6 6 -0.08 -0.05 0.06 0.06 0.00 -0.04 0.04 -0.04 -0.07 7 6 0.00 -0.07 0.08 0.13 0.14 -0.07 -0.04 -0.01 0.02 8 6 -0.04 0.04 -0.12 0.09 -0.07 0.01 -0.03 0.01 0.03 9 6 0.02 0.03 0.08 -0.04 0.03 0.06 0.06 -0.10 0.09 10 8 0.00 0.01 -0.04 0.00 0.01 -0.01 -0.01 0.02 -0.09 11 6 -0.01 0.01 0.00 0.00 -0.03 -0.02 -0.02 0.11 0.02 12 8 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.04 0.04 13 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.03 -0.02 -0.05 14 1 0.09 0.22 0.12 -0.24 0.15 0.14 -0.06 0.23 0.07 15 1 0.17 -0.10 0.07 0.05 -0.29 0.08 0.00 -0.32 -0.03 16 1 -0.25 0.09 -0.08 -0.37 0.02 0.00 0.24 -0.10 0.03 17 1 0.30 -0.24 -0.18 -0.11 -0.20 -0.02 -0.11 0.07 0.09 18 1 0.12 -0.21 -0.16 0.01 0.01 0.03 0.04 -0.15 0.01 19 1 0.22 0.11 0.10 0.13 0.11 0.05 0.01 0.20 0.40 20 1 0.08 -0.19 -0.08 -0.03 -0.08 -0.04 0.12 -0.26 -0.21 21 1 -0.08 -0.06 0.18 0.09 -0.12 -0.21 0.05 -0.05 -0.04 22 1 -0.22 0.05 0.03 -0.22 0.00 -0.07 0.13 -0.14 0.07 23 1 0.11 -0.16 0.05 0.19 0.16 -0.39 -0.15 0.08 0.00 24 1 0.12 0.11 0.08 0.18 -0.12 0.22 -0.10 0.05 -0.15 25 1 -0.24 0.21 -0.10 -0.11 -0.05 0.08 0.03 -0.22 0.09 26 1 0.13 0.19 0.02 -0.07 0.03 0.06 -0.09 -0.17 0.10 27 1 0.03 -0.04 0.00 0.02 -0.08 -0.01 0.05 0.05 0.03 28 1 -0.05 0.04 0.06 -0.01 0.01 0.04 -0.11 0.14 0.12 29 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.02 30 1 0.00 0.00 -0.01 0.01 0.00 0.02 -0.05 -0.01 -0.11 31 1 0.01 0.00 0.01 0.01 0.01 0.02 -0.01 0.00 -0.04 28 29 30 A A A Frequencies -- 941.5756 954.2163 980.5263 Red. masses -- 3.5369 1.9029 2.1258 Frc consts -- 1.8475 1.0208 1.2042 IR Inten -- 30.9637 5.6641 4.2386 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.06 0.06 -0.03 0.02 -0.04 0.13 2 6 -0.01 0.02 0.07 0.00 0.01 0.10 0.02 0.01 -0.05 3 6 -0.06 -0.03 -0.04 0.01 -0.04 -0.02 -0.09 -0.07 -0.08 4 6 -0.04 0.01 0.01 -0.09 0.02 -0.01 -0.04 0.08 0.00 5 6 0.04 -0.04 -0.03 0.01 0.01 0.01 -0.06 0.03 0.03 6 6 -0.02 0.03 0.02 -0.04 -0.01 -0.02 0.12 0.04 -0.04 7 6 0.08 0.04 -0.02 0.11 0.02 -0.01 0.06 -0.06 0.00 8 6 -0.02 -0.02 -0.01 -0.11 -0.02 0.01 0.00 0.06 -0.03 9 6 0.00 0.00 -0.01 0.10 -0.03 -0.01 -0.02 -0.08 0.09 10 8 0.00 -0.03 0.00 0.00 0.01 -0.03 0.00 0.02 -0.04 11 6 0.18 0.21 0.07 -0.08 -0.02 0.00 -0.01 0.02 -0.03 12 8 -0.05 -0.10 0.16 0.01 0.02 -0.04 -0.01 -0.01 0.00 13 6 -0.11 -0.09 -0.22 0.03 0.02 0.05 0.00 0.00 0.02 14 1 0.08 -0.12 -0.06 0.26 -0.05 -0.09 0.16 -0.36 -0.08 15 1 -0.12 0.25 0.03 -0.31 0.31 -0.03 -0.02 0.13 -0.06 16 1 -0.20 -0.03 0.04 -0.18 -0.14 0.11 -0.18 0.04 0.02 17 1 -0.01 0.01 -0.01 -0.21 0.07 0.09 0.12 0.13 -0.07 18 1 0.12 0.10 -0.08 0.23 0.05 -0.14 -0.20 -0.12 0.11 19 1 0.00 -0.07 -0.13 -0.03 0.01 0.05 -0.16 0.03 0.25 20 1 0.05 0.11 0.02 0.15 -0.07 -0.13 -0.08 -0.12 -0.03 21 1 -0.04 0.11 0.12 -0.05 0.02 0.20 0.11 0.13 -0.22 22 1 -0.08 -0.03 -0.02 0.03 -0.17 0.04 0.02 0.09 -0.04 23 1 0.20 -0.03 -0.14 0.31 -0.11 -0.14 0.26 -0.25 0.15 24 1 -0.03 -0.09 0.08 -0.23 -0.17 0.02 -0.03 0.02 -0.03 25 1 -0.06 -0.01 0.01 -0.09 -0.18 0.06 0.19 0.31 -0.18 26 1 0.05 0.04 -0.03 0.20 0.03 -0.03 -0.06 -0.12 0.10 27 1 0.23 0.39 0.02 -0.09 -0.06 0.01 0.04 -0.11 0.00 28 1 0.10 0.09 -0.04 -0.07 0.00 0.03 -0.06 0.08 0.10 29 1 -0.02 -0.01 -0.13 0.00 0.00 0.04 0.02 0.01 0.02 30 1 -0.15 -0.07 -0.39 0.03 0.02 0.10 0.00 0.00 -0.02 31 1 -0.05 -0.02 -0.17 0.01 0.00 0.04 0.02 0.02 0.02 31 32 33 A A A Frequencies -- 1009.8803 1013.1783 1031.4872 Red. masses -- 1.7752 1.6231 1.5078 Frc consts -- 1.0667 0.9817 0.9452 IR Inten -- 4.8138 2.9776 13.8739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 -0.02 0.02 0.01 0.04 -0.02 0.05 2 6 -0.02 -0.02 -0.01 0.05 -0.01 0.04 -0.01 -0.05 -0.07 3 6 0.00 0.02 0.01 -0.03 0.00 -0.04 0.09 -0.09 0.01 4 6 -0.02 0.02 0.03 0.11 -0.02 0.02 0.02 0.04 -0.04 5 6 -0.04 0.03 0.06 -0.01 0.00 0.04 0.03 0.02 0.02 6 6 -0.01 -0.12 -0.08 -0.01 -0.01 -0.03 -0.02 -0.01 -0.02 7 6 0.00 -0.04 -0.02 -0.10 0.08 -0.04 -0.03 0.01 0.01 8 6 0.01 0.02 0.02 0.03 -0.08 0.04 -0.03 -0.02 0.00 9 6 0.02 0.17 -0.03 0.05 -0.03 0.03 -0.05 0.07 0.03 10 8 0.00 -0.02 0.03 0.00 0.00 -0.02 0.01 -0.02 0.01 11 6 0.03 -0.02 0.02 -0.02 0.01 -0.01 0.00 0.00 0.01 12 8 0.00 0.01 0.02 0.00 0.00 -0.01 0.01 0.00 0.01 13 6 -0.01 0.00 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 14 1 0.20 -0.36 -0.25 -0.13 -0.20 -0.16 -0.22 0.42 0.34 15 1 -0.10 -0.28 -0.06 -0.26 0.35 -0.09 -0.34 0.42 -0.21 16 1 0.00 0.09 -0.03 -0.03 0.09 -0.08 -0.06 -0.07 0.05 17 1 -0.11 -0.10 0.01 0.35 -0.05 -0.15 0.01 0.11 0.00 18 1 0.03 0.00 0.02 0.14 0.06 -0.05 -0.06 0.02 0.08 19 1 -0.07 0.02 0.08 -0.20 -0.04 0.13 -0.06 0.00 0.03 20 1 0.09 -0.23 -0.17 0.10 -0.09 -0.12 0.02 0.05 -0.01 21 1 0.04 -0.40 -0.16 -0.01 0.00 0.10 0.04 -0.37 -0.13 22 1 0.07 0.07 -0.04 -0.26 0.27 -0.11 -0.08 0.03 0.00 23 1 -0.02 -0.05 0.13 -0.25 0.21 -0.06 0.15 -0.14 0.04 24 1 -0.09 -0.11 0.02 0.00 -0.21 0.19 0.01 0.04 -0.02 25 1 0.13 0.09 -0.04 -0.02 0.08 0.00 0.01 0.07 -0.04 26 1 0.24 0.34 -0.08 0.08 -0.04 0.03 -0.05 0.11 0.01 27 1 0.03 0.09 -0.01 -0.01 -0.03 0.00 0.02 0.03 0.00 28 1 0.06 -0.07 -0.08 -0.04 0.04 0.04 0.02 -0.02 -0.02 29 1 -0.02 -0.02 -0.04 0.01 0.01 0.01 -0.01 -0.01 -0.02 30 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 -0.02 -0.03 0.01 0.01 0.01 -0.01 -0.01 -0.02 34 35 36 A A A Frequencies -- 1058.4076 1077.2967 1082.2338 Red. masses -- 1.7971 4.0144 2.0384 Frc consts -- 1.1861 2.7450 1.4066 IR Inten -- 1.3178 315.8488 28.6507 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 0.00 0.07 -0.02 -0.02 -0.08 -0.06 -0.05 2 6 0.08 0.08 0.01 -0.01 0.04 -0.02 0.08 -0.09 0.06 3 6 0.01 0.02 -0.01 0.05 0.02 -0.04 -0.07 0.04 0.04 4 6 0.01 -0.05 -0.04 0.01 -0.01 0.05 -0.04 0.00 0.04 5 6 -0.12 -0.02 0.00 0.01 -0.04 0.04 -0.04 0.07 -0.03 6 6 0.06 -0.05 0.00 -0.03 -0.02 -0.05 0.05 -0.05 0.06 7 6 -0.01 0.06 0.02 0.00 -0.01 -0.04 0.04 -0.03 0.00 8 6 -0.06 -0.08 -0.02 -0.05 0.01 0.05 0.05 0.05 -0.03 9 6 -0.05 0.05 -0.02 0.05 0.00 0.05 0.03 -0.01 -0.11 10 8 -0.02 0.01 0.03 -0.20 0.06 0.08 -0.05 0.04 0.04 11 6 0.05 -0.03 -0.01 0.26 0.07 -0.19 0.07 -0.04 -0.01 12 8 0.00 0.00 0.01 -0.09 -0.09 -0.09 -0.01 0.01 -0.01 13 6 0.00 0.00 -0.01 0.03 0.00 0.16 0.01 0.01 0.00 14 1 0.33 0.06 0.05 -0.07 0.21 0.13 -0.30 0.14 0.07 15 1 0.36 0.21 0.15 -0.08 -0.12 -0.07 -0.17 0.53 -0.02 16 1 -0.04 -0.19 0.07 -0.03 0.10 -0.04 0.09 0.13 -0.05 17 1 0.05 0.09 0.02 -0.15 -0.24 0.02 -0.06 -0.05 0.02 18 1 -0.32 -0.22 0.13 0.02 0.13 0.05 0.03 -0.20 -0.10 19 1 -0.12 0.00 0.20 -0.01 -0.06 -0.14 -0.02 0.12 0.31 20 1 -0.13 -0.14 0.03 0.09 0.08 -0.05 -0.09 -0.28 0.00 21 1 0.06 -0.01 -0.22 -0.03 -0.01 0.12 0.02 0.13 -0.08 22 1 -0.14 -0.07 0.04 0.07 0.05 -0.05 0.16 -0.09 0.02 23 1 -0.02 0.11 -0.18 0.01 -0.06 0.10 -0.01 0.01 0.00 24 1 -0.01 -0.11 0.13 -0.17 -0.05 -0.07 0.10 0.19 -0.13 25 1 -0.28 -0.20 0.11 0.13 -0.02 -0.01 0.04 -0.02 0.00 26 1 -0.13 0.05 -0.02 -0.01 0.00 0.03 0.08 0.11 -0.15 27 1 0.04 0.01 -0.02 0.13 -0.37 -0.06 -0.01 0.07 -0.02 28 1 0.05 -0.04 -0.04 0.09 0.24 0.17 0.06 -0.12 -0.12 29 1 0.00 -0.01 -0.01 0.14 0.08 0.16 -0.02 -0.01 -0.02 30 1 0.00 -0.01 -0.01 -0.05 -0.01 -0.30 0.01 0.00 0.03 31 1 0.00 0.00 -0.01 0.06 0.12 0.09 -0.02 -0.01 -0.02 37 38 39 A A A Frequencies -- 1092.1955 1111.3462 1130.2837 Red. masses -- 1.8760 2.2047 2.2309 Frc consts -- 1.3185 1.6044 1.6792 IR Inten -- 10.0058 33.4786 82.7648 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.05 0.14 -0.06 -0.06 0.03 -0.02 -0.02 2 6 -0.08 -0.12 -0.01 0.00 0.03 0.01 0.00 -0.01 0.02 3 6 0.01 -0.05 0.03 -0.06 0.01 -0.08 -0.07 -0.01 -0.01 4 6 0.02 0.04 -0.03 0.02 0.00 0.12 -0.01 0.02 0.06 5 6 0.03 0.09 -0.09 -0.03 -0.02 -0.01 -0.02 0.01 -0.03 6 6 0.04 0.02 0.08 0.03 0.02 0.01 0.02 0.01 0.01 7 6 -0.04 0.02 0.01 -0.01 -0.02 -0.10 0.01 -0.01 -0.04 8 6 0.00 -0.03 0.02 -0.07 0.02 0.11 -0.01 0.01 0.02 9 6 -0.04 -0.03 -0.05 -0.03 -0.01 0.03 -0.05 0.03 -0.06 10 8 -0.03 0.02 0.03 0.00 0.02 -0.02 0.14 -0.09 0.00 11 6 0.05 -0.01 -0.02 -0.02 -0.08 0.03 -0.09 0.15 0.01 12 8 -0.01 0.00 -0.01 0.04 0.05 0.05 -0.04 -0.06 -0.06 13 6 0.00 0.00 0.01 -0.01 0.01 -0.08 -0.01 -0.03 0.09 14 1 0.47 -0.09 -0.01 0.05 0.37 0.25 0.18 0.17 0.14 15 1 -0.36 -0.18 -0.15 -0.09 -0.12 -0.05 0.02 0.14 0.04 16 1 0.06 0.02 -0.01 -0.01 0.30 -0.14 0.15 0.25 -0.11 17 1 0.12 0.12 -0.03 0.04 -0.29 -0.07 0.04 -0.09 -0.04 18 1 0.02 -0.18 -0.11 0.02 -0.02 -0.04 -0.12 -0.10 0.03 19 1 0.40 0.20 -0.04 0.05 0.00 -0.02 0.02 0.03 0.06 20 1 -0.13 -0.04 0.12 -0.04 -0.08 -0.01 -0.06 0.08 0.07 21 1 0.02 0.19 -0.10 0.01 0.15 -0.01 0.06 -0.21 -0.21 22 1 -0.07 0.05 -0.01 0.14 0.14 -0.13 0.16 -0.03 -0.02 23 1 -0.11 0.07 0.00 -0.08 -0.01 0.16 -0.15 0.11 0.01 24 1 -0.10 -0.26 0.18 -0.34 -0.18 -0.08 -0.06 -0.03 -0.02 25 1 -0.04 -0.02 0.03 0.25 -0.10 0.03 -0.02 -0.16 0.08 26 1 -0.05 0.02 -0.07 -0.10 -0.03 0.03 0.27 0.16 -0.09 27 1 0.00 0.00 -0.01 0.05 0.11 -0.02 -0.12 -0.17 0.08 28 1 0.05 -0.03 -0.04 -0.05 -0.15 -0.07 0.10 0.31 0.15 29 1 0.01 0.00 0.01 -0.08 -0.05 -0.10 0.15 0.09 0.16 30 1 0.00 0.00 -0.01 0.04 0.00 0.15 -0.08 -0.01 -0.27 31 1 0.00 0.00 0.00 -0.04 -0.07 -0.06 0.09 0.13 0.12 40 41 42 A A A Frequencies -- 1155.6796 1174.0866 1182.0350 Red. masses -- 1.4959 2.1103 1.3061 Frc consts -- 1.1771 1.7139 1.0752 IR Inten -- 47.6899 100.1702 7.4089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.04 0.01 -0.03 -0.03 0.00 0.01 0.01 2 6 -0.04 0.01 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 3 6 -0.06 -0.06 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.01 4 6 0.00 0.05 0.02 -0.03 0.00 -0.01 0.01 0.00 0.00 5 6 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.05 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 8 6 0.02 -0.02 -0.04 0.00 0.03 0.02 0.00 -0.01 0.00 9 6 0.05 -0.07 0.05 0.02 0.00 0.02 0.00 0.00 0.00 10 8 -0.06 0.03 -0.02 0.02 0.00 -0.06 0.00 0.00 0.00 11 6 0.04 -0.04 -0.01 0.08 0.05 0.14 -0.02 -0.01 -0.02 12 8 0.00 0.01 0.01 -0.12 -0.07 -0.11 -0.03 0.06 0.03 13 6 0.01 0.02 -0.03 0.10 0.04 0.07 0.09 -0.10 -0.03 14 1 0.26 0.07 0.12 -0.03 0.07 0.03 0.01 -0.01 0.00 15 1 0.13 0.09 0.06 0.14 -0.05 0.06 -0.02 0.00 -0.01 16 1 0.29 0.24 -0.12 -0.11 -0.07 0.04 0.02 0.02 -0.01 17 1 -0.02 -0.03 -0.01 0.27 0.18 -0.08 -0.05 -0.04 0.01 18 1 -0.11 0.06 0.12 -0.05 0.00 0.04 0.01 0.00 -0.01 19 1 -0.12 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.05 0.17 0.00 0.02 0.04 0.00 0.00 -0.02 -0.01 21 1 0.03 -0.27 -0.09 0.00 -0.08 -0.02 0.00 0.02 0.01 22 1 0.16 -0.15 0.07 -0.05 0.07 -0.04 0.01 -0.01 0.01 23 1 -0.19 0.18 -0.09 -0.05 0.04 -0.01 0.01 -0.01 0.00 24 1 0.13 0.06 0.04 -0.16 -0.18 0.05 0.03 0.04 -0.01 25 1 -0.20 -0.19 0.10 0.11 0.07 -0.04 -0.02 -0.02 0.01 26 1 0.45 0.14 -0.02 -0.09 0.06 -0.02 0.01 0.00 0.00 27 1 0.05 0.07 -0.03 -0.18 0.43 0.07 0.00 -0.09 0.00 28 1 -0.09 -0.10 -0.03 0.01 -0.25 -0.26 0.06 0.06 0.03 29 1 -0.07 -0.05 -0.07 -0.15 -0.06 0.09 0.04 0.23 0.62 30 1 0.04 0.01 0.13 0.06 0.11 0.35 -0.19 0.19 0.01 31 1 -0.05 -0.06 -0.06 -0.20 -0.14 -0.22 -0.29 0.03 -0.59 43 44 45 A A A Frequencies -- 1189.5694 1202.1873 1209.4473 Red. masses -- 1.5271 1.4030 1.5396 Frc consts -- 1.2732 1.1947 1.3269 IR Inten -- 11.2326 3.3768 17.3084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.05 -0.02 0.01 0.02 -0.01 -0.05 0.09 2 6 0.01 -0.02 0.00 0.06 -0.07 0.04 0.05 0.03 -0.09 3 6 0.01 0.01 0.07 0.01 0.05 -0.08 -0.04 0.02 -0.01 4 6 -0.07 0.00 -0.01 0.00 -0.01 0.03 -0.04 0.00 0.01 5 6 0.00 0.01 0.02 -0.05 0.02 0.00 0.01 -0.02 0.07 6 6 -0.03 -0.01 -0.03 -0.03 -0.02 -0.05 0.00 -0.04 -0.03 7 6 0.05 -0.04 0.01 0.00 -0.01 -0.01 0.04 0.00 0.04 8 6 0.01 0.07 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.07 9 6 0.06 0.01 -0.01 0.05 0.04 0.05 -0.01 0.06 -0.01 10 8 -0.03 0.00 0.02 0.01 -0.01 -0.01 0.03 -0.01 0.00 11 6 -0.03 -0.02 -0.05 -0.01 0.01 0.00 -0.01 0.01 0.02 12 8 0.04 0.04 0.04 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 13 6 -0.02 -0.03 -0.03 0.02 0.02 -0.01 0.00 0.00 0.01 14 1 0.01 0.10 0.08 0.04 -0.13 -0.08 0.18 0.11 0.24 15 1 0.13 0.07 0.06 -0.15 0.20 -0.05 -0.24 -0.09 -0.25 16 1 -0.15 -0.09 0.07 -0.02 0.05 -0.02 0.14 0.10 -0.05 17 1 0.45 0.34 -0.12 -0.13 -0.15 0.03 0.02 0.04 0.00 18 1 -0.15 -0.02 0.12 -0.34 -0.12 0.20 0.11 0.11 0.01 19 1 0.15 0.04 -0.09 0.50 0.13 -0.26 0.00 -0.04 -0.11 20 1 0.03 0.14 0.02 0.00 0.31 0.10 0.10 -0.25 -0.18 21 1 -0.01 -0.10 0.02 -0.02 -0.11 0.03 -0.09 0.41 0.28 22 1 -0.01 0.03 -0.02 0.09 -0.06 0.01 0.12 -0.19 0.09 23 1 -0.23 0.21 -0.08 -0.07 0.04 0.00 -0.22 0.25 -0.16 24 1 -0.27 -0.37 0.14 0.06 0.09 -0.05 0.07 -0.03 0.09 25 1 0.12 0.12 -0.07 -0.06 -0.07 0.03 -0.14 0.00 -0.02 26 1 0.08 -0.05 0.02 -0.20 -0.24 0.16 -0.21 -0.03 0.01 27 1 0.04 -0.14 -0.03 0.04 0.02 -0.01 -0.04 0.03 0.02 28 1 -0.02 0.08 0.09 -0.08 -0.01 0.03 0.03 -0.01 -0.03 29 1 0.06 0.05 0.04 -0.06 -0.04 -0.04 0.01 0.01 0.01 30 1 -0.05 -0.02 -0.13 0.03 0.02 0.12 0.00 0.00 -0.01 31 1 0.03 0.06 0.00 -0.04 -0.05 -0.04 0.01 0.01 0.03 46 47 48 A A A Frequencies -- 1239.6286 1247.0797 1257.4103 Red. masses -- 1.6349 1.5501 1.3273 Frc consts -- 1.4802 1.4204 1.2365 IR Inten -- 14.8696 2.9330 4.1870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 -0.01 0.04 -0.02 0.05 0.02 2 6 0.00 0.01 0.00 -0.03 0.01 0.01 -0.03 -0.01 -0.02 3 6 0.04 0.04 0.00 0.11 0.07 -0.08 0.04 -0.05 0.02 4 6 -0.01 0.00 0.00 -0.01 0.01 0.04 -0.02 0.02 0.05 5 6 0.00 -0.01 -0.02 0.02 -0.01 -0.06 0.02 0.01 0.02 6 6 0.01 0.00 0.03 -0.01 0.03 0.07 0.00 -0.01 0.00 7 6 0.02 -0.01 0.02 0.04 -0.06 0.00 0.00 -0.03 -0.11 8 6 -0.01 0.01 -0.02 -0.03 0.01 -0.04 -0.01 -0.01 0.03 9 6 -0.03 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 -0.02 10 8 0.03 -0.02 0.05 -0.01 0.01 -0.02 0.00 0.00 0.01 11 6 -0.03 0.06 -0.10 0.01 -0.01 0.03 0.00 0.01 -0.02 12 8 -0.05 -0.06 0.06 0.01 0.02 -0.02 0.00 -0.01 0.01 13 6 0.08 0.09 -0.05 -0.02 -0.02 0.01 0.01 0.01 -0.01 14 1 -0.01 0.00 0.02 0.00 -0.13 -0.05 0.06 -0.06 -0.04 15 1 -0.08 -0.03 -0.04 -0.13 0.01 -0.04 0.11 0.07 0.05 16 1 -0.02 -0.03 0.02 -0.25 -0.04 0.07 -0.38 -0.06 0.09 17 1 -0.04 -0.01 0.02 -0.05 -0.10 0.00 0.41 0.13 -0.14 18 1 0.12 -0.01 -0.11 0.18 -0.02 -0.18 0.02 0.04 0.02 19 1 -0.15 -0.03 0.10 -0.31 -0.07 0.20 -0.01 0.00 -0.02 20 1 -0.05 -0.01 0.05 -0.10 0.05 0.12 0.04 -0.11 -0.07 21 1 0.02 -0.04 -0.07 0.06 -0.33 -0.19 -0.03 0.11 0.07 22 1 0.01 -0.04 0.03 0.19 -0.14 0.04 0.22 0.05 -0.11 23 1 -0.10 0.10 -0.04 -0.38 0.31 -0.08 -0.08 0.00 0.09 24 1 -0.06 -0.09 0.05 -0.04 -0.02 0.01 0.17 0.38 -0.22 25 1 0.01 0.07 -0.05 -0.06 0.01 -0.02 -0.14 -0.39 0.22 26 1 0.08 -0.04 0.00 -0.26 -0.13 0.05 -0.10 0.00 -0.01 27 1 0.27 -0.26 -0.06 -0.08 0.09 0.02 0.02 -0.05 -0.01 28 1 -0.17 0.20 0.21 0.04 -0.06 -0.06 0.00 0.04 0.03 29 1 -0.27 -0.15 -0.17 0.07 0.04 0.04 -0.03 -0.02 -0.02 30 1 0.15 0.09 0.53 -0.04 -0.02 -0.14 0.02 0.01 0.06 31 1 -0.17 -0.26 -0.14 0.04 0.07 0.03 -0.02 -0.03 -0.01 49 50 51 A A A Frequencies -- 1281.6354 1284.2953 1317.7235 Red. masses -- 1.7110 1.4376 1.4448 Frc consts -- 1.6559 1.3971 1.4781 IR Inten -- 3.6698 0.7768 1.6299 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 -0.07 -0.04 -0.02 0.02 0.01 0.02 2 6 0.06 0.01 -0.04 -0.05 -0.04 -0.05 -0.03 0.01 -0.04 3 6 -0.07 0.16 0.06 -0.04 0.06 -0.02 -0.04 -0.04 -0.01 4 6 -0.03 -0.08 -0.02 0.06 0.01 -0.03 -0.06 -0.03 0.02 5 6 0.02 0.00 -0.05 0.06 0.02 0.01 -0.02 0.03 -0.01 6 6 -0.02 -0.02 0.00 -0.04 -0.01 0.02 0.00 -0.06 0.03 7 6 0.03 0.02 -0.03 -0.01 -0.03 0.00 -0.02 0.05 -0.01 8 6 -0.03 -0.05 0.04 0.04 0.02 0.05 0.01 0.00 -0.01 9 6 0.03 -0.03 0.01 0.05 0.02 -0.02 0.09 0.09 -0.02 10 8 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.18 0.06 0.14 0.61 0.13 0.21 -0.02 -0.01 0.01 15 1 -0.40 -0.31 -0.28 0.23 0.28 0.11 0.11 0.00 0.03 16 1 -0.11 -0.16 0.04 -0.15 -0.11 0.05 0.35 0.16 -0.11 17 1 0.17 0.12 -0.02 -0.28 -0.13 0.09 0.23 0.08 -0.08 18 1 -0.11 -0.10 0.03 0.01 0.06 0.05 0.30 0.00 -0.24 19 1 -0.17 -0.03 0.11 -0.16 -0.02 0.09 -0.16 0.00 0.14 20 1 -0.06 0.25 0.15 0.07 -0.08 -0.06 -0.10 0.26 0.23 21 1 0.00 -0.09 -0.02 -0.04 0.00 0.04 0.01 -0.10 -0.06 22 1 -0.16 0.13 -0.08 -0.18 0.21 -0.08 0.05 -0.06 0.03 23 1 0.12 -0.05 0.01 0.02 -0.06 0.04 0.24 -0.17 0.03 24 1 0.15 0.31 -0.16 -0.01 -0.01 -0.01 0.01 -0.04 0.06 25 1 0.03 -0.02 0.01 0.13 0.00 0.02 -0.04 -0.08 0.04 26 1 0.29 0.02 0.01 -0.16 -0.20 0.06 -0.21 -0.43 0.18 27 1 0.01 0.02 -0.01 0.00 -0.01 0.00 0.09 0.02 -0.02 28 1 -0.04 -0.02 0.00 -0.01 0.01 0.01 -0.09 -0.01 0.02 29 1 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 30 1 -0.01 0.00 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 31 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 1334.3679 1336.5678 1340.9922 Red. masses -- 1.3770 1.3829 1.4061 Frc consts -- 1.4446 1.4555 1.4898 IR Inten -- 5.7601 4.3715 5.9695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 0.01 -0.01 0.01 0.06 0.02 -0.02 2 6 0.03 0.03 0.01 -0.01 0.01 0.02 -0.05 -0.05 0.01 3 6 0.01 -0.04 0.01 -0.02 0.00 -0.01 -0.01 0.01 0.01 4 6 0.06 0.04 -0.02 0.03 0.01 0.01 0.00 -0.01 0.03 5 6 -0.03 0.01 0.00 0.08 0.04 -0.06 0.09 0.03 -0.04 6 6 0.04 -0.07 -0.03 -0.02 -0.08 -0.04 -0.03 -0.01 0.00 7 6 -0.02 -0.03 0.00 -0.05 0.02 -0.01 -0.01 0.04 0.00 8 6 0.04 0.05 -0.02 0.04 0.04 -0.03 -0.05 -0.08 0.02 9 6 -0.06 0.02 0.02 0.02 0.00 0.02 0.00 0.02 -0.03 10 8 0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 0.02 11 6 0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.01 12 8 -0.01 0.02 -0.04 0.01 -0.01 0.03 0.00 0.01 -0.03 13 6 -0.01 -0.02 0.02 0.00 0.01 -0.02 0.00 -0.01 0.02 14 1 0.00 0.06 0.05 -0.10 -0.03 -0.02 -0.08 -0.03 -0.08 15 1 -0.06 -0.04 -0.04 -0.07 -0.08 -0.01 0.10 0.05 0.10 16 1 -0.26 -0.10 0.08 -0.13 -0.03 0.03 -0.05 0.03 0.00 17 1 -0.14 -0.04 0.05 -0.04 -0.06 0.01 0.07 -0.01 -0.01 18 1 0.13 -0.01 -0.11 -0.29 -0.06 0.20 -0.31 -0.03 0.25 19 1 -0.03 0.01 0.05 -0.30 -0.03 0.25 -0.14 -0.01 0.12 20 1 -0.08 0.28 0.19 -0.01 0.27 0.14 0.06 -0.13 -0.10 21 1 -0.02 0.22 0.07 -0.08 0.23 0.18 -0.05 0.11 0.10 22 1 0.05 0.01 -0.01 0.20 -0.16 0.06 0.26 -0.27 0.11 23 1 -0.07 0.00 0.05 0.08 -0.11 0.07 -0.02 0.07 -0.06 24 1 -0.06 -0.13 0.07 -0.09 -0.22 0.13 0.04 0.08 -0.05 25 1 -0.09 -0.17 0.10 -0.09 -0.13 0.07 0.15 0.39 -0.22 26 1 0.27 -0.02 0.06 -0.14 0.19 -0.07 0.04 -0.13 0.04 27 1 0.46 0.17 -0.08 -0.33 -0.10 0.06 0.36 0.09 -0.06 28 1 -0.43 -0.16 0.05 0.24 0.09 -0.02 -0.31 -0.10 0.04 29 1 0.06 0.03 0.04 -0.03 -0.01 -0.02 0.04 0.01 0.02 30 1 -0.04 -0.01 -0.10 0.03 0.00 0.07 -0.03 0.00 -0.06 31 1 0.02 0.07 -0.01 0.00 -0.04 0.01 0.01 0.04 -0.01 55 56 57 A A A Frequencies -- 1342.5502 1352.9796 1381.3260 Red. masses -- 1.4180 1.4151 1.4830 Frc consts -- 1.5059 1.5262 1.6672 IR Inten -- 1.1642 1.0235 8.4956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.04 0.02 0.01 0.05 0.01 0.00 2 6 0.01 0.01 0.02 -0.03 -0.01 0.02 0.02 0.03 0.01 3 6 0.03 0.05 -0.02 0.03 -0.04 -0.03 -0.09 -0.07 0.06 4 6 -0.04 -0.04 0.01 -0.05 0.01 -0.01 0.06 0.05 -0.03 5 6 0.05 -0.02 -0.02 0.05 0.03 -0.03 0.01 0.00 -0.02 6 6 -0.03 0.08 0.04 0.00 -0.05 -0.02 -0.01 0.02 0.04 7 6 -0.03 0.01 -0.01 0.10 -0.07 0.03 0.02 -0.04 0.01 8 6 0.05 0.09 -0.04 -0.04 0.02 0.02 -0.01 0.00 -0.01 9 6 -0.01 -0.01 -0.02 -0.01 0.02 0.00 0.02 0.08 -0.04 10 8 0.01 0.00 0.01 0.01 -0.01 0.01 -0.02 0.00 -0.03 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 13 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 14 1 -0.08 -0.08 -0.01 -0.18 -0.07 -0.09 -0.23 0.03 -0.02 15 1 -0.15 -0.06 -0.06 0.02 0.03 0.05 -0.07 -0.18 -0.05 16 1 0.15 0.01 -0.03 0.34 0.12 -0.08 -0.20 -0.06 0.05 17 1 0.08 0.00 -0.03 -0.07 0.00 0.00 -0.18 -0.01 0.07 18 1 -0.26 -0.02 0.19 -0.15 -0.02 0.11 -0.13 -0.06 0.07 19 1 -0.05 -0.05 -0.02 -0.15 -0.01 0.14 -0.03 -0.01 0.02 20 1 0.08 -0.39 -0.24 -0.01 0.11 0.06 -0.02 -0.19 -0.06 21 1 0.01 -0.16 -0.02 -0.05 0.18 0.12 0.01 -0.08 0.01 22 1 -0.06 0.05 -0.02 -0.50 0.43 -0.16 -0.08 0.07 -0.03 23 1 0.20 -0.21 0.11 -0.19 0.18 -0.07 -0.16 0.12 -0.02 24 1 -0.11 -0.23 0.14 0.00 0.14 -0.10 0.00 0.01 -0.01 25 1 -0.17 -0.39 0.21 -0.04 -0.14 0.07 -0.07 -0.06 0.03 26 1 -0.03 -0.13 0.03 -0.12 0.09 -0.03 0.29 -0.61 0.27 27 1 0.24 0.07 -0.04 0.08 0.02 -0.01 -0.06 -0.04 0.01 28 1 -0.19 -0.06 0.02 -0.11 -0.03 0.02 0.31 0.06 -0.09 29 1 0.02 0.01 0.01 0.01 0.00 0.00 -0.02 0.00 0.01 30 1 -0.02 0.00 -0.04 -0.01 0.00 -0.01 0.02 -0.01 0.02 31 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 -0.03 0.02 58 59 60 A A A Frequencies -- 1400.4911 1442.3433 1445.5010 Red. masses -- 1.7427 2.4819 1.1983 Frc consts -- 2.0138 3.0420 1.4753 IR Inten -- 33.6974 1.7809 13.2711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.19 0.00 0.10 -0.03 0.00 -0.02 2 6 -0.04 -0.05 0.00 -0.09 -0.14 -0.12 0.01 0.02 0.02 3 6 0.13 0.07 -0.05 -0.09 0.15 0.04 0.03 -0.02 -0.01 4 6 -0.06 -0.04 0.03 0.04 -0.02 -0.01 -0.01 0.00 0.00 5 6 0.02 0.01 0.01 -0.01 0.03 0.06 0.00 -0.01 -0.01 6 6 0.02 -0.04 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 7 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.01 -0.03 0.04 -0.05 0.00 -0.01 0.01 9 6 -0.15 0.02 0.04 0.00 -0.03 -0.01 -0.04 0.03 -0.01 10 8 -0.01 0.02 -0.05 0.02 -0.01 0.00 0.02 -0.02 -0.01 11 6 0.00 -0.01 0.02 0.02 0.01 0.00 0.08 0.02 -0.01 12 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 0.03 0.03 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.02 14 1 0.10 -0.05 -0.02 -0.44 -0.16 -0.09 0.06 0.02 0.01 15 1 0.08 0.23 0.07 0.34 0.27 0.10 -0.05 -0.03 -0.01 16 1 0.17 0.04 -0.03 -0.20 -0.06 0.01 0.03 0.01 0.00 17 1 0.13 0.00 -0.06 -0.15 -0.02 0.10 0.02 0.00 -0.02 18 1 0.04 0.03 0.00 0.23 0.00 -0.12 -0.04 0.00 0.02 19 1 -0.03 0.00 0.01 0.10 0.03 -0.17 -0.02 -0.01 0.02 20 1 -0.05 0.02 0.04 0.03 0.04 0.00 0.01 -0.06 -0.02 21 1 -0.03 0.24 0.15 0.00 0.02 -0.01 0.00 0.03 -0.01 22 1 0.02 -0.02 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 23 1 0.07 -0.06 0.02 -0.03 0.02 0.01 0.00 0.00 0.00 24 1 -0.03 -0.04 0.01 -0.05 -0.11 0.13 0.00 0.02 -0.02 25 1 0.04 0.02 -0.01 -0.12 -0.24 0.08 0.02 0.04 -0.01 26 1 0.62 -0.32 0.23 0.16 0.08 -0.05 0.12 -0.15 0.07 27 1 -0.05 -0.01 0.01 -0.21 -0.07 0.04 -0.59 -0.22 0.13 28 1 0.37 0.03 -0.13 -0.22 -0.07 0.03 -0.56 -0.19 0.06 29 1 0.00 0.02 0.03 -0.02 -0.03 -0.05 -0.06 -0.12 -0.17 30 1 0.02 -0.01 0.04 -0.01 0.00 -0.06 -0.01 -0.01 -0.23 31 1 0.01 -0.03 0.04 -0.04 -0.01 -0.04 -0.15 -0.05 -0.16 61 62 63 A A A Frequencies -- 1486.6545 1497.1821 1500.4155 Red. masses -- 1.1508 1.0580 1.0785 Frc consts -- 1.4985 1.3973 1.4305 IR Inten -- 5.4822 1.4978 4.2221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.01 0.03 0.03 6 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.03 -0.02 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.06 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.01 0.01 12 8 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.05 0.03 0.07 -0.03 0.04 0.03 -0.01 0.01 0.02 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 15 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 16 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.02 0.02 17 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 -0.02 18 1 0.00 0.07 0.00 -0.01 0.21 0.01 0.03 -0.39 -0.03 19 1 0.04 0.02 0.06 0.11 0.04 0.17 -0.20 -0.08 -0.32 20 1 -0.05 0.01 0.02 -0.12 -0.03 0.03 0.48 0.15 -0.11 21 1 0.00 -0.01 0.06 0.01 -0.06 0.11 -0.05 0.23 -0.46 22 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 24 1 0.00 0.00 0.01 0.01 0.00 0.02 -0.02 -0.01 -0.03 25 1 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.03 0.02 0.00 26 1 -0.05 0.05 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.01 27 1 0.27 -0.15 0.01 0.02 0.11 -0.04 0.08 -0.08 0.01 28 1 0.24 -0.06 -0.23 0.04 0.08 0.09 0.06 -0.04 -0.10 29 1 -0.31 -0.33 -0.27 0.40 0.18 -0.06 0.15 0.04 -0.07 30 1 -0.14 0.11 -0.56 0.44 -0.46 -0.11 0.15 -0.16 -0.05 31 1 -0.26 -0.14 -0.22 -0.34 -0.25 -0.23 -0.14 -0.07 -0.12 64 65 66 A A A Frequencies -- 1505.8218 1507.7490 1509.0589 Red. masses -- 1.0895 1.0879 1.0958 Frc consts -- 1.4555 1.4571 1.4703 IR Inten -- 0.6437 1.5388 1.5721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 4 6 -0.01 0.03 0.00 -0.02 0.05 0.00 0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 6 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 7 6 0.02 0.01 -0.02 -0.03 -0.02 0.03 0.01 0.01 -0.02 8 6 -0.06 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.06 -0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.02 0.02 14 1 0.00 0.01 -0.01 -0.02 0.00 0.00 0.02 0.01 0.00 15 1 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.01 16 1 0.08 -0.15 0.14 0.21 -0.33 0.30 -0.08 0.14 -0.12 17 1 0.04 -0.17 -0.14 0.09 -0.38 -0.29 -0.03 0.16 0.12 18 1 -0.01 0.01 0.01 0.01 -0.14 -0.01 0.01 -0.21 -0.01 19 1 0.01 0.00 0.01 -0.06 -0.02 -0.12 -0.12 -0.04 -0.17 20 1 0.04 0.01 -0.01 -0.09 -0.03 0.02 -0.01 -0.02 0.00 21 1 0.00 0.02 -0.04 0.01 -0.04 0.08 0.00 0.01 0.02 22 1 -0.18 -0.21 0.03 0.28 0.29 -0.04 -0.15 -0.16 0.02 23 1 -0.08 0.03 0.26 0.10 -0.02 -0.38 -0.05 0.01 0.21 24 1 0.32 0.10 0.50 0.01 0.00 0.03 0.02 0.01 0.02 25 1 0.52 -0.30 -0.12 0.03 -0.01 -0.01 0.03 -0.01 -0.01 26 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.01 -0.02 0.00 27 1 0.01 -0.04 0.01 -0.06 0.21 -0.06 -0.13 0.51 -0.14 28 1 0.00 -0.02 -0.03 0.01 0.12 0.20 0.03 0.28 0.46 29 1 0.01 0.00 0.00 -0.08 -0.03 0.02 -0.20 -0.09 0.04 30 1 0.00 0.01 0.02 -0.01 0.01 -0.10 -0.04 0.04 -0.22 31 1 0.01 0.02 0.00 -0.03 -0.08 0.01 -0.05 -0.17 0.04 67 68 69 A A A Frequencies -- 1515.1460 1526.0247 1526.6840 Red. masses -- 1.1020 1.0577 1.1059 Frc consts -- 1.4906 1.4512 1.5186 IR Inten -- 5.0409 2.8083 0.4111 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 5 6 -0.02 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 -0.04 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.01 9 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.03 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.01 -0.03 0.05 0.00 0.00 0.00 14 1 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 15 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.03 0.02 0.00 16 1 0.02 -0.05 0.04 -0.01 0.02 -0.02 0.17 -0.26 0.24 17 1 0.01 -0.05 -0.04 -0.01 0.02 0.02 0.07 -0.30 -0.25 18 1 -0.04 0.48 0.04 0.01 -0.05 -0.01 0.02 0.02 -0.01 19 1 0.26 0.09 0.39 -0.03 -0.01 -0.04 0.01 0.01 0.00 20 1 0.40 0.12 -0.09 -0.05 -0.02 0.01 -0.03 0.00 0.01 21 1 -0.05 0.20 -0.39 0.00 -0.01 0.05 0.00 -0.01 0.03 22 1 0.04 0.04 -0.01 0.02 0.02 0.00 -0.31 -0.34 0.05 23 1 0.01 0.00 -0.05 0.01 0.00 -0.03 -0.11 0.04 0.44 24 1 -0.01 -0.01 -0.02 0.01 0.00 0.02 -0.18 -0.06 -0.29 25 1 -0.03 0.00 0.01 0.02 -0.01 0.00 -0.30 0.18 0.06 26 1 0.04 -0.04 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 27 1 -0.07 0.20 -0.06 -0.03 0.14 -0.05 0.00 0.00 0.00 28 1 0.03 0.11 0.18 0.09 0.11 0.12 0.01 0.00 0.00 29 1 -0.09 -0.06 -0.02 0.31 -0.15 -0.50 0.02 -0.01 -0.03 30 1 -0.08 0.09 -0.02 -0.11 0.12 0.21 -0.01 0.01 0.02 31 1 0.04 0.04 0.02 -0.05 0.57 -0.39 0.00 0.04 -0.03 70 71 72 A A A Frequencies -- 2991.9984 2998.1027 3005.4148 Red. masses -- 1.0817 1.0483 1.0519 Frc consts -- 5.7053 5.5518 5.5979 IR Inten -- 20.2921 65.8922 96.8966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.03 -0.07 0.00 0.01 0.02 0.00 0.00 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.02 0.00 -0.01 0.04 0.00 0.01 -0.05 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 -0.02 0.03 0.01 -0.02 0.03 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.02 -0.03 0.00 0.01 0.02 0.00 -0.02 -0.02 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 0.04 -0.08 0.01 -0.01 0.02 -0.01 0.01 -0.03 21 1 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 26 1 -0.05 0.37 0.88 0.01 -0.09 -0.21 0.00 0.05 0.12 27 1 -0.03 -0.04 -0.16 -0.04 -0.07 -0.30 0.05 0.10 0.42 28 1 0.06 -0.15 0.11 0.16 -0.37 0.26 -0.20 0.50 -0.34 29 1 -0.04 0.07 -0.04 -0.27 0.55 -0.28 -0.22 0.44 -0.23 30 1 -0.02 -0.02 0.00 -0.15 -0.16 0.03 -0.12 -0.12 0.02 31 1 0.04 -0.02 -0.03 0.24 -0.13 -0.18 0.18 -0.09 -0.13 73 74 75 A A A Frequencies -- 3028.4572 3037.7379 3044.7338 Red. masses -- 1.0689 1.0609 1.0592 Frc consts -- 5.7762 5.7679 5.7856 IR Inten -- 46.0029 52.7064 44.8154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.06 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 8 6 0.01 0.00 0.00 0.05 -0.01 0.04 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.04 16 1 -0.04 0.58 0.74 0.01 -0.06 -0.08 0.00 -0.01 -0.01 17 1 -0.13 0.11 -0.24 0.01 -0.01 0.02 0.00 0.00 0.00 18 1 0.01 0.00 0.01 -0.02 0.00 -0.03 0.40 -0.06 0.56 19 1 0.00 0.01 0.00 0.01 -0.05 0.01 -0.19 0.68 -0.10 20 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 -0.02 0.05 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.01 22 1 0.01 -0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 23 1 -0.03 -0.05 -0.01 0.07 0.08 0.02 0.01 0.01 0.00 24 1 -0.05 0.05 0.03 -0.40 0.34 0.24 -0.02 0.02 0.01 25 1 -0.03 -0.03 -0.08 -0.25 -0.26 -0.71 -0.02 -0.02 -0.05 26 1 -0.01 0.02 0.04 0.00 -0.01 -0.02 0.00 0.00 -0.01 27 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 28 1 -0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3057.4801 3059.4100 3060.3363 Red. masses -- 1.0692 1.0933 1.0912 Frc consts -- 5.8888 6.0291 6.0214 IR Inten -- 14.4746 7.5091 48.7389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.02 -0.04 -0.01 0.03 -0.05 7 6 0.03 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.02 -0.01 0.07 -0.02 0.01 -0.06 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.01 0.00 0.02 -0.03 0.01 0.02 -0.03 15 1 0.02 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.07 0.07 -0.13 0.00 0.00 0.00 -0.01 0.01 -0.01 18 1 0.00 0.00 0.00 -0.11 0.01 -0.15 -0.11 0.01 -0.16 19 1 0.01 -0.02 0.00 -0.02 0.10 -0.01 -0.03 0.14 -0.02 20 1 -0.02 0.02 -0.04 0.23 -0.26 0.52 0.25 -0.27 0.55 21 1 0.01 0.00 0.00 -0.16 -0.02 -0.02 -0.17 -0.02 -0.02 22 1 -0.06 0.23 0.79 0.00 0.01 0.05 0.00 0.00 0.02 23 1 -0.26 -0.32 -0.09 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 24 1 0.18 -0.14 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.08 -0.07 -0.20 -0.01 -0.01 -0.02 0.00 0.00 -0.01 26 1 0.00 0.00 -0.01 -0.01 0.02 0.04 0.00 0.03 0.09 27 1 0.00 0.00 0.02 -0.07 -0.14 -0.57 0.07 0.14 0.55 28 1 0.01 -0.01 0.01 -0.13 0.32 -0.21 0.11 -0.29 0.19 29 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 30 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 -0.01 -0.02 79 80 81 A A A Frequencies -- 3074.2158 3076.9089 3084.6102 Red. masses -- 1.0948 1.0981 1.1018 Frc consts -- 6.0963 6.1253 6.1765 IR Inten -- 44.4195 40.9069 39.4561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.06 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 7 6 0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.03 0.05 0.06 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.05 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 15 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.02 16 1 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.03 -0.03 0.06 0.01 -0.01 0.01 18 1 -0.02 0.00 -0.03 -0.01 0.00 -0.01 -0.38 0.04 -0.53 19 1 -0.01 0.04 0.00 0.00 0.00 0.00 -0.17 0.64 -0.07 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.12 -0.24 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.02 0.01 22 1 0.00 0.00 0.00 0.01 -0.05 -0.18 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.22 0.27 0.06 -0.01 -0.01 0.00 24 1 0.00 0.00 0.00 0.54 -0.45 -0.29 -0.01 0.01 0.00 25 1 0.00 0.00 0.00 -0.17 -0.15 -0.44 0.00 0.00 0.00 26 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 27 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 28 1 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.16 0.36 -0.20 0.00 0.00 0.00 0.01 -0.02 0.01 30 1 0.17 0.14 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 31 1 -0.64 0.29 0.49 0.00 0.00 0.00 0.03 -0.01 -0.02 82 83 84 A A A Frequencies -- 3094.8607 3107.3805 3137.6962 Red. masses -- 1.0936 1.1047 1.1012 Frc consts -- 6.1715 6.2847 6.3874 IR Inten -- 28.9039 48.1058 30.1670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 -0.07 -0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.03 0.01 -0.03 -0.06 -0.05 0.00 0.00 0.00 8 6 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.05 -0.03 14 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.02 0.00 -0.05 0.00 0.00 0.00 16 1 -0.02 0.14 0.16 -0.01 0.12 0.15 0.00 0.00 0.00 17 1 0.40 -0.39 0.68 0.15 -0.14 0.25 0.00 0.00 0.00 18 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 22 1 0.01 -0.01 -0.04 -0.05 0.13 0.50 0.00 0.00 0.00 23 1 -0.25 -0.30 -0.06 0.46 0.56 0.11 0.00 0.00 0.00 24 1 0.01 -0.01 -0.01 -0.09 0.08 0.05 0.00 0.00 0.00 25 1 -0.02 -0.02 -0.06 0.06 0.05 0.16 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 27 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.11 0.05 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.66 -0.65 0.11 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 0.12 0.17 85 86 87 A A A Frequencies -- 3147.1412 3151.6855 3156.9636 Red. masses -- 1.0940 1.0922 1.0886 Frc consts -- 6.3838 6.3919 6.3926 IR Inten -- 10.3893 18.1082 28.0345 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.01 0.05 -0.06 0.00 0.01 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.04 0.00 -0.07 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.08 -0.01 -0.02 -0.03 0.00 -0.01 -0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.21 -0.29 -0.10 -0.53 0.71 -0.02 -0.14 0.19 15 1 0.01 0.00 -0.03 0.12 0.02 -0.24 -0.42 -0.05 0.86 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.04 0.00 0.06 0.00 0.00 0.01 0.03 0.00 0.05 19 1 0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 20 1 0.07 -0.09 0.18 0.05 -0.06 0.12 0.01 -0.02 0.03 21 1 0.89 0.15 0.03 0.31 0.05 0.01 0.11 0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.06 23 1 0.00 -0.01 0.00 0.01 0.01 0.00 0.02 0.02 0.00 24 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 25 1 -0.01 -0.01 -0.02 0.02 0.02 0.04 0.00 0.00 0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 31 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Molecular mass: 182.13068 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1013.350473821.654464319.63072 X 0.99995 0.00727 0.00688 Y -0.00728 0.99997 0.00037 Z -0.00688 -0.00042 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08547 0.02266 0.02005 Rotational constants (GHZ): 1.78096 0.47224 0.41780 Zero-point vibrational energy 728120.7 (Joules/Mol) 174.02502 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.61 100.29 150.95 172.89 225.41 (Kelvin) 286.84 310.76 330.86 379.58 413.69 487.21 532.91 600.53 637.09 720.35 852.77 905.44 947.66 970.19 1136.32 1178.15 1209.84 1261.09 1264.97 1279.07 1315.00 1335.61 1354.72 1372.90 1410.76 1452.99 1457.74 1484.08 1522.81 1549.99 1557.09 1571.42 1598.98 1626.22 1662.76 1689.25 1700.68 1711.52 1729.68 1740.12 1783.55 1794.27 1809.13 1843.99 1847.81 1895.91 1919.86 1923.02 1929.39 1931.63 1946.63 1987.42 2014.99 2075.21 2079.75 2138.96 2154.11 2158.76 2166.54 2169.31 2171.20 2179.95 2195.61 2196.55 4304.81 4313.60 4324.12 4357.27 4370.62 4380.69 4399.03 4401.80 4403.14 4423.11 4426.98 4438.06 4452.81 4470.82 4514.44 4528.03 4534.57 4542.16 Zero-point correction= 0.277327 (Hartree/Particle) Thermal correction to Energy= 0.289642 Thermal correction to Enthalpy= 0.290586 Thermal correction to Gibbs Free Energy= 0.238340 Sum of electronic and zero-point Energies= -580.159395 Sum of electronic and thermal Energies= -580.147079 Sum of electronic and thermal Enthalpies= -580.146135 Sum of electronic and thermal Free Energies= -580.198381 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 181.753 48.012 109.962 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.505 Rotational 0.889 2.981 31.193 Vibrational 179.976 42.050 37.264 Vibration 1 0.594 1.983 5.677 Vibration 2 0.598 1.969 4.162 Vibration 3 0.605 1.945 3.361 Vibration 4 0.609 1.932 3.098 Vibration 5 0.620 1.895 2.590 Vibration 6 0.637 1.841 2.139 Vibration 7 0.645 1.817 1.992 Vibration 8 0.652 1.795 1.879 Vibration 9 0.670 1.739 1.636 Vibration 10 0.685 1.697 1.488 Vibration 11 0.719 1.598 1.219 Vibration 12 0.742 1.533 1.078 Vibration 13 0.780 1.432 0.901 Vibration 14 0.802 1.377 0.818 Vibration 15 0.856 1.249 0.656 Vibration 16 0.950 1.047 0.462 Q Log10(Q) Ln(Q) Total Bot 0.235259-109 -109.628455 -252.428845 Total V=0 0.856283D+18 17.932618 41.291378 Vib (Bot) 0.166318-123 -123.779060 -285.011818 Vib (Bot) 1 0.638991D+01 0.805495 1.854721 Vib (Bot) 2 0.295901D+01 0.471146 1.084854 Vib (Bot) 3 0.195422D+01 0.290975 0.669994 Vib (Bot) 4 0.170054D+01 0.230586 0.530945 Vib (Bot) 5 0.129174D+01 0.111174 0.255988 Vib (Bot) 6 0.100041D+01 0.000177 0.000408 Vib (Bot) 7 0.917323D+00 -0.037478 -0.086295 Vib (Bot) 8 0.856499D+00 -0.067273 -0.154902 Vib (Bot) 9 0.734833D+00 -0.133812 -0.308112 Vib (Bot) 10 0.665984D+00 -0.176536 -0.406489 Vib (Bot) 11 0.548817D+00 -0.260572 -0.599989 Vib (Bot) 12 0.491402D+00 -0.308563 -0.710494 Vib (Bot) 13 0.421524D+00 -0.375178 -0.863879 Vib (Bot) 14 0.389531D+00 -0.409457 -0.942811 Vib (Bot) 15 0.328070D+00 -0.484034 -1.114529 Vib (Bot) 16 0.253819D+00 -0.595476 -1.371134 Vib (V=0) 0.605358D+04 3.782012 8.708405 Vib (V=0) 1 0.690945D+01 0.839443 1.932889 Vib (V=0) 2 0.350095D+01 0.544186 1.253035 Vib (V=0) 3 0.251717D+01 0.400913 0.923137 Vib (V=0) 4 0.227252D+01 0.356508 0.820890 Vib (V=0) 5 0.188513D+01 0.275341 0.633997 Vib (V=0) 6 0.161840D+01 0.209085 0.481437 Vib (V=0) 7 0.154474D+01 0.188855 0.434856 Vib (V=0) 8 0.149176D+01 0.173699 0.399958 Vib (V=0) 9 0.138881D+01 0.142642 0.328446 Vib (V=0) 10 0.133279D+01 0.124761 0.287273 Vib (V=0) 11 0.124243D+01 0.094272 0.217068 Vib (V=0) 12 0.120105D+01 0.079562 0.183199 Vib (V=0) 13 0.115397D+01 0.062196 0.143212 Vib (V=0) 14 0.113383D+01 0.054546 0.125597 Vib (V=0) 15 0.109802D+01 0.040611 0.093510 Vib (V=0) 16 0.106074D+01 0.025607 0.058962 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.966117D+08 7.985030 18.386211 Rotational 0.146412D+07 6.165575 14.196762 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002121 -0.000010134 0.000000756 2 6 -0.000002666 -0.000008883 -0.000003815 3 6 0.000005280 0.000014539 0.000001665 4 6 -0.000000565 0.000002033 0.000006095 5 6 0.000001298 0.000006638 0.000002675 6 6 -0.000010297 -0.000003103 -0.000005244 7 6 0.000008250 -0.000000020 -0.000004910 8 6 -0.000000186 0.000011511 0.000009839 9 6 0.000007452 -0.000007748 0.000016222 10 8 -0.000002123 0.000002358 -0.000008442 11 6 0.000000475 -0.000011321 0.000002207 12 8 -0.000003887 -0.000001230 -0.000000975 13 6 -0.000003880 -0.000004386 -0.000002931 14 1 0.000000496 0.000004912 -0.000002471 15 1 0.000001876 0.000006646 0.000000051 16 1 0.000003446 -0.000002427 -0.000001105 17 1 0.000007144 -0.000001212 0.000000055 18 1 -0.000003638 0.000002731 -0.000001153 19 1 -0.000004055 0.000003739 -0.000000103 20 1 -0.000003784 0.000001128 -0.000001753 21 1 -0.000003261 0.000004057 -0.000002662 22 1 0.000007034 0.000004430 0.000000714 23 1 0.000006263 0.000001979 0.000002426 24 1 0.000004945 0.000004963 -0.000002587 25 1 0.000006061 0.000001066 0.000001953 26 1 -0.000000101 -0.000003493 -0.000003224 27 1 -0.000003228 -0.000003611 -0.000000299 28 1 -0.000002786 -0.000005470 -0.000001052 29 1 -0.000005735 -0.000004958 -0.000001336 30 1 -0.000007182 -0.000002504 -0.000000720 31 1 -0.000004765 -0.000002232 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016222 RMS 0.000005042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006666 RMS 0.000001571 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00309 0.00331 0.00387 0.00458 0.00624 Eigenvalues --- 0.00652 0.01031 0.01402 0.01517 0.01626 Eigenvalues --- 0.01773 0.02290 0.02501 0.03063 0.03243 Eigenvalues --- 0.03972 0.04068 0.04137 0.04177 0.04234 Eigenvalues --- 0.04411 0.04695 0.05049 0.05245 0.05379 Eigenvalues --- 0.06013 0.06219 0.06245 0.06356 0.06473 Eigenvalues --- 0.06658 0.07122 0.07364 0.07876 0.08003 Eigenvalues --- 0.08757 0.08845 0.08936 0.09215 0.09305 Eigenvalues --- 0.10995 0.11328 0.11495 0.11883 0.13325 Eigenvalues --- 0.13515 0.15717 0.15816 0.16175 0.18112 Eigenvalues --- 0.18621 0.21220 0.21975 0.22372 0.22925 Eigenvalues --- 0.23217 0.23446 0.23720 0.25523 0.26618 Eigenvalues --- 0.27019 0.27679 0.28078 0.29237 0.30305 Eigenvalues --- 0.31119 0.31907 0.32262 0.32492 0.32640 Eigenvalues --- 0.32745 0.32877 0.32930 0.33331 0.33392 Eigenvalues --- 0.33684 0.33793 0.34008 0.34079 0.34238 Eigenvalues --- 0.34567 0.35053 0.35146 0.35264 0.37414 Eigenvalues --- 0.40668 0.445961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 67.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019604 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84881 0.00000 0.00000 0.00001 0.00001 2.84882 R2 2.87814 0.00000 0.00000 0.00000 0.00000 2.87814 R3 2.88378 -0.00001 0.00000 -0.00003 -0.00003 2.88375 R4 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R5 2.87714 0.00000 0.00000 -0.00004 -0.00004 2.87710 R6 2.88278 0.00000 0.00000 0.00002 0.00002 2.88281 R7 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R8 2.86825 0.00000 0.00000 0.00000 0.00000 2.86825 R9 2.85889 -0.00001 0.00000 -0.00003 -0.00003 2.85885 R10 2.92180 0.00000 0.00000 0.00001 0.00001 2.92181 R11 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 R12 2.06802 0.00000 0.00000 0.00000 0.00000 2.06802 R13 2.92405 0.00000 0.00000 0.00002 0.00002 2.92407 R14 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 R15 2.07184 0.00000 0.00000 0.00000 0.00000 2.07183 R16 2.91958 -0.00001 0.00000 -0.00002 -0.00002 2.91956 R17 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R18 2.06093 0.00000 0.00000 0.00001 0.00001 2.06094 R19 2.92609 0.00000 0.00000 0.00002 0.00002 2.92611 R20 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R21 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755 R22 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 R23 2.07359 0.00000 0.00000 0.00000 0.00000 2.07359 R24 2.72460 0.00001 0.00000 0.00004 0.00004 2.72464 R25 2.08182 0.00000 0.00000 -0.00001 -0.00001 2.08181 R26 2.64866 0.00000 0.00000 -0.00001 -0.00001 2.64865 R27 2.66097 0.00000 0.00000 0.00002 0.00002 2.66099 R28 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 R29 2.07888 0.00000 0.00000 0.00000 0.00000 2.07888 R30 2.68496 0.00000 0.00000 0.00000 0.00000 2.68496 R31 2.07993 0.00000 0.00000 0.00000 0.00000 2.07994 R32 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R33 2.07185 0.00000 0.00000 0.00000 0.00000 2.07185 A1 2.05444 0.00000 0.00000 0.00002 0.00002 2.05446 A2 2.07657 0.00000 0.00000 -0.00006 -0.00006 2.07651 A3 1.86944 0.00000 0.00000 0.00003 0.00003 1.86947 A4 2.12512 0.00000 0.00000 -0.00003 -0.00003 2.12509 A5 2.05480 0.00000 0.00000 0.00004 0.00004 2.05483 A6 2.03947 0.00000 0.00000 -0.00003 -0.00003 2.03944 A7 2.08055 0.00000 0.00000 0.00003 0.00003 2.08059 A8 1.87382 0.00000 0.00000 -0.00001 -0.00001 1.87381 A9 2.11939 0.00000 0.00000 0.00003 0.00003 2.11942 A10 2.06249 0.00000 0.00000 -0.00002 -0.00002 2.06247 A11 1.89695 0.00000 0.00000 -0.00001 -0.00001 1.89694 A12 2.08798 0.00000 0.00000 0.00001 0.00001 2.08799 A13 2.10817 0.00000 0.00000 -0.00003 -0.00003 2.10814 A14 1.89232 0.00000 0.00000 0.00004 0.00004 1.89236 A15 2.15685 0.00000 0.00000 -0.00001 -0.00001 2.15683 A16 1.81932 0.00000 0.00000 0.00000 0.00000 1.81932 A17 1.90501 0.00000 0.00000 0.00004 0.00004 1.90505 A18 1.97189 0.00000 0.00000 -0.00002 -0.00002 1.97186 A19 1.93061 0.00000 0.00000 0.00003 0.00003 1.93064 A20 1.96761 0.00000 0.00000 -0.00004 -0.00004 1.96757 A21 1.86959 0.00000 0.00000 0.00000 0.00000 1.86959 A22 1.83186 0.00000 0.00000 0.00002 0.00002 1.83188 A23 1.90195 0.00000 0.00000 -0.00001 -0.00001 1.90194 A24 1.97641 0.00000 0.00000 0.00000 0.00000 1.97641 A25 1.92494 0.00000 0.00000 -0.00001 -0.00001 1.92493 A26 1.95630 0.00000 0.00000 -0.00001 -0.00001 1.95629 A27 1.87236 0.00000 0.00000 0.00001 0.00001 1.87236 A28 1.83630 0.00000 0.00000 0.00002 0.00002 1.83632 A29 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A30 1.98501 0.00000 0.00000 -0.00003 -0.00003 1.98498 A31 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A32 1.94091 0.00000 0.00000 0.00002 0.00002 1.94093 A33 1.87162 0.00000 0.00000 0.00000 0.00000 1.87162 A34 1.83717 0.00000 0.00000 0.00001 0.00001 1.83718 A35 1.91417 0.00000 0.00000 0.00000 0.00000 1.91417 A36 1.96829 0.00000 0.00000 -0.00001 -0.00001 1.96829 A37 1.91970 0.00000 0.00000 -0.00002 -0.00002 1.91968 A38 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A39 1.86206 0.00000 0.00000 0.00002 0.00002 1.86207 A40 1.83724 0.00000 0.00000 -0.00002 -0.00002 1.83723 A41 1.97534 0.00000 0.00000 -0.00001 -0.00001 1.97533 A42 1.89932 0.00000 0.00000 0.00005 0.00005 1.89937 A43 1.95882 0.00000 0.00000 -0.00005 -0.00005 1.95877 A44 1.92546 0.00000 0.00000 0.00003 0.00003 1.92549 A45 1.86767 0.00000 0.00000 0.00001 0.00001 1.86768 A46 1.82279 0.00000 0.00000 0.00002 0.00002 1.82281 A47 1.85971 0.00000 0.00000 0.00000 0.00000 1.85971 A48 1.97132 0.00000 0.00000 0.00000 0.00000 1.97132 A49 1.97168 0.00000 0.00000 -0.00002 -0.00002 1.97166 A50 1.95132 0.00000 0.00000 0.00003 0.00003 1.95134 A51 1.88614 0.00000 0.00000 -0.00003 -0.00003 1.88611 A52 2.02482 0.00000 0.00000 -0.00001 -0.00001 2.02481 A53 2.00397 0.00000 0.00000 -0.00002 -0.00002 2.00395 A54 1.93894 0.00000 0.00000 0.00003 0.00003 1.93897 A55 1.84051 0.00000 0.00000 0.00002 0.00002 1.84053 A56 1.83623 0.00000 0.00000 -0.00001 -0.00001 1.83622 A57 1.92266 0.00000 0.00000 -0.00001 -0.00001 1.92264 A58 1.92256 0.00000 0.00000 -0.00001 -0.00001 1.92255 A59 1.97562 0.00000 0.00000 -0.00002 -0.00002 1.97560 A60 1.94041 0.00000 0.00000 0.00000 0.00000 1.94041 A61 1.86745 0.00000 0.00000 0.00000 0.00000 1.86745 A62 1.95016 0.00000 0.00000 -0.00001 -0.00001 1.95015 A63 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A64 1.89450 0.00000 0.00000 0.00001 0.00001 1.89451 A65 1.90888 0.00000 0.00000 0.00001 0.00001 1.90888 D1 -2.96157 0.00000 0.00000 0.00002 0.00002 -2.96155 D2 -0.29496 0.00000 0.00000 0.00000 0.00000 -0.29496 D3 -0.28963 0.00000 0.00000 0.00003 0.00003 -0.28960 D4 2.37698 0.00000 0.00000 0.00000 0.00000 2.37698 D5 0.04720 0.00000 0.00000 -0.00003 -0.00003 0.04716 D6 2.66134 0.00000 0.00000 -0.00005 -0.00005 2.66129 D7 -2.39186 0.00000 0.00000 -0.00009 -0.00009 -2.39196 D8 0.22228 0.00000 0.00000 -0.00011 -0.00011 0.22217 D9 -0.84944 0.00000 0.00000 0.00002 0.00002 -0.84943 D10 1.29595 0.00000 0.00000 -0.00006 -0.00006 1.29589 D11 -2.91334 0.00000 0.00000 -0.00003 -0.00003 -2.91337 D12 0.28391 0.00000 0.00000 0.00001 0.00001 0.28392 D13 2.42930 0.00000 0.00000 -0.00007 -0.00007 2.42923 D14 -1.77999 0.00000 0.00000 -0.00004 -0.00004 -1.78002 D15 2.75588 0.00000 0.00000 0.00004 0.00004 2.75592 D16 -1.38191 0.00000 0.00000 -0.00005 -0.00005 -1.38195 D17 0.69199 0.00000 0.00000 -0.00001 -0.00001 0.69198 D18 2.68584 0.00000 0.00000 0.00001 0.00001 2.68585 D19 0.04532 0.00000 0.00000 0.00002 0.00002 0.04535 D20 0.23492 0.00000 0.00000 0.00002 0.00002 0.23494 D21 -2.40560 0.00000 0.00000 0.00003 0.00003 -2.40556 D22 -0.84648 0.00000 0.00000 -0.00010 -0.00010 -0.84658 D23 -2.90818 0.00000 0.00000 -0.00010 -0.00010 -2.90827 D24 1.29275 0.00000 0.00000 -0.00010 -0.00010 1.29265 D25 0.28790 0.00000 0.00000 -0.00010 -0.00010 0.28780 D26 -1.77380 0.00000 0.00000 -0.00010 -0.00010 -1.77390 D27 2.42713 0.00000 0.00000 -0.00010 -0.00010 2.42703 D28 2.76505 0.00000 0.00000 -0.00009 -0.00009 2.76496 D29 0.70335 0.00000 0.00000 -0.00008 -0.00008 0.70326 D30 -1.37891 0.00000 0.00000 -0.00009 -0.00009 -1.37900 D31 -0.35795 0.00000 0.00000 0.00004 0.00004 -0.35791 D32 1.70515 0.00000 0.00000 0.00009 0.00009 1.70524 D33 -2.50005 0.00000 0.00000 0.00011 0.00011 -2.49994 D34 0.77374 0.00000 0.00000 0.00005 0.00005 0.77379 D35 2.83684 0.00000 0.00000 0.00010 0.00010 2.83694 D36 -1.36836 0.00000 0.00000 0.00012 0.00012 -1.36825 D37 -2.94667 0.00000 0.00000 0.00005 0.00005 -2.94663 D38 -0.88358 0.00000 0.00000 0.00010 0.00010 -0.88348 D39 1.19441 0.00000 0.00000 0.00011 0.00011 1.19453 D40 0.76780 0.00000 0.00000 0.00009 0.00009 0.76789 D41 2.85862 0.00000 0.00000 0.00009 0.00009 2.85871 D42 -1.35629 0.00000 0.00000 0.00004 0.00004 -1.35624 D43 -0.35970 0.00000 0.00000 0.00006 0.00006 -0.35964 D44 1.73112 0.00000 0.00000 0.00005 0.00005 1.73117 D45 -2.48379 0.00000 0.00000 0.00001 0.00001 -2.48378 D46 -2.98309 0.00000 0.00000 0.00008 0.00008 -2.98302 D47 -0.89227 0.00000 0.00000 0.00007 0.00007 -0.89220 D48 1.17601 0.00000 0.00000 0.00003 0.00003 1.17603 D49 0.52876 0.00000 0.00000 -0.00003 -0.00003 0.52874 D50 -1.53573 0.00000 0.00000 -0.00001 -0.00001 -1.53575 D51 2.67502 0.00000 0.00000 -0.00003 -0.00003 2.67499 D52 -1.51670 0.00000 0.00000 -0.00009 -0.00009 -1.51679 D53 2.70199 0.00000 0.00000 -0.00007 -0.00007 2.70192 D54 0.62956 0.00000 0.00000 -0.00009 -0.00009 0.62947 D55 2.67366 0.00000 0.00000 -0.00008 -0.00008 2.67358 D56 0.60916 0.00000 0.00000 -0.00007 -0.00007 0.60909 D57 -1.46327 0.00000 0.00000 -0.00008 -0.00008 -1.46335 D58 -0.50863 0.00000 0.00000 0.00014 0.00014 -0.50849 D59 1.54017 0.00000 0.00000 0.00015 0.00015 1.54032 D60 -2.63690 0.00000 0.00000 0.00013 0.00013 -2.63678 D61 1.53743 0.00000 0.00000 0.00014 0.00014 1.53757 D62 -2.69695 0.00000 0.00000 0.00015 0.00015 -2.69680 D63 -0.59084 0.00000 0.00000 0.00013 0.00013 -0.59071 D64 -2.66083 0.00000 0.00000 0.00014 0.00014 -2.66069 D65 -0.61202 0.00000 0.00000 0.00015 0.00015 -0.61187 D66 1.49409 0.00000 0.00000 0.00012 0.00012 1.49421 D67 0.53443 0.00000 0.00000 -0.00013 -0.00013 0.53430 D68 -1.47937 0.00000 0.00000 -0.00013 -0.00013 -1.47950 D69 2.67166 0.00000 0.00000 -0.00010 -0.00010 2.67156 D70 -1.53351 0.00000 0.00000 -0.00014 -0.00014 -1.53364 D71 2.73588 0.00000 0.00000 -0.00014 -0.00014 2.73574 D72 0.60372 0.00000 0.00000 -0.00011 -0.00011 0.60361 D73 2.69106 0.00000 0.00000 -0.00015 -0.00015 2.69091 D74 0.67725 0.00000 0.00000 -0.00015 -0.00015 0.67710 D75 -1.45491 0.00000 0.00000 -0.00012 -0.00012 -1.45503 D76 -0.50481 0.00000 0.00000 0.00001 0.00001 -0.50480 D77 -2.66076 0.00000 0.00000 0.00007 0.00007 -2.66069 D78 1.54141 0.00000 0.00000 0.00007 0.00007 1.54149 D79 1.55597 0.00000 0.00000 0.00001 0.00001 1.55597 D80 -0.59998 0.00000 0.00000 0.00006 0.00006 -0.59992 D81 -2.68099 0.00000 0.00000 0.00007 0.00007 -2.68093 D82 -2.65448 0.00000 0.00000 0.00002 0.00002 -2.65446 D83 1.47276 0.00000 0.00000 0.00007 0.00007 1.47283 D84 -0.60825 0.00000 0.00000 0.00007 0.00007 -0.60818 D85 2.82001 0.00000 0.00000 0.00013 0.00013 2.82015 D86 -1.47158 0.00000 0.00000 0.00015 0.00015 -1.47143 D87 0.69671 0.00000 0.00000 0.00015 0.00015 0.69687 D88 1.41313 0.00000 0.00000 0.00021 0.00021 1.41334 D89 -0.66766 0.00000 0.00000 0.00022 0.00022 -0.66744 D90 -2.75030 0.00000 0.00000 0.00020 0.00020 -2.75010 D91 1.19019 0.00000 0.00000 -0.00002 -0.00002 1.19017 D92 -2.95578 0.00000 0.00000 -0.00001 -0.00001 -2.95578 D93 -0.88413 0.00000 0.00000 -0.00003 -0.00003 -0.88416 D94 1.03160 0.00000 0.00000 0.00012 0.00012 1.03171 D95 3.10625 0.00000 0.00000 0.00012 0.00012 3.10637 D96 -1.08802 0.00000 0.00000 0.00011 0.00011 -1.08791 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000900 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-4.002851D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.523 -DE/DX = 0.0 ! ! R3 R(1,8) 1.526 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0879 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5225 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5255 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0877 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5178 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5129 -DE/DX = 0.0 ! ! R10 R(4,7) 1.5461 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0987 -DE/DX = 0.0 ! ! R12 R(4,17) 1.0943 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5473 -DE/DX = 0.0 ! ! R14 R(5,18) 1.0962 -DE/DX = 0.0 ! ! R15 R(5,19) 1.0964 -DE/DX = 0.0 ! ! R16 R(6,9) 1.545 -DE/DX = 0.0 ! ! R17 R(6,20) 1.0959 -DE/DX = 0.0 ! ! R18 R(6,21) 1.0906 -DE/DX = 0.0 ! ! R19 R(7,8) 1.5484 -DE/DX = 0.0 ! ! R20 R(7,22) 1.0954 -DE/DX = 0.0 ! ! R21 R(7,23) 1.0941 -DE/DX = 0.0 ! ! R22 R(8,24) 1.0965 -DE/DX = 0.0 ! ! R23 R(8,25) 1.0973 -DE/DX = 0.0 ! ! R24 R(9,10) 1.4418 -DE/DX = 0.0 ! ! R25 R(9,26) 1.1017 -DE/DX = 0.0 ! ! R26 R(10,11) 1.4016 -DE/DX = 0.0 ! ! R27 R(11,12) 1.4081 -DE/DX = 0.0 ! ! R28 R(11,27) 1.0983 -DE/DX = 0.0 ! ! R29 R(11,28) 1.1001 -DE/DX = 0.0 ! ! R30 R(12,13) 1.4208 -DE/DX = 0.0 ! ! R31 R(13,29) 1.1007 -DE/DX = 0.0 ! ! R32 R(13,30) 1.092 -DE/DX = 0.0 ! ! R33 R(13,31) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,8) 117.7108 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.9785 -DE/DX = 0.0 ! ! A3 A(3,1,8) 107.1113 -DE/DX = 0.0 ! ! A4 A(3,1,14) 121.7605 -DE/DX = 0.0 ! ! A5 A(8,1,14) 117.7312 -DE/DX = 0.0 ! ! A6 A(1,2,5) 116.8528 -DE/DX = 0.0 ! ! A7 A(1,2,15) 119.2069 -DE/DX = 0.0 ! ! A8 A(3,2,5) 107.362 -DE/DX = 0.0 ! ! A9 A(3,2,15) 121.4323 -DE/DX = 0.0 ! ! A10 A(5,2,15) 118.1721 -DE/DX = 0.0 ! ! A11 A(1,3,4) 108.6872 -DE/DX = 0.0 ! ! A12 A(1,3,9) 119.6323 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.7893 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.4222 -DE/DX = 0.0 ! ! A15 A(4,3,9) 123.5781 -DE/DX = 0.0 ! ! A16 A(3,4,7) 104.2394 -DE/DX = 0.0 ! ! A17 A(3,4,16) 109.149 -DE/DX = 0.0 ! ! A18 A(3,4,17) 112.9809 -DE/DX = 0.0 ! ! A19 A(7,4,16) 110.6157 -DE/DX = 0.0 ! ! A20 A(7,4,17) 112.736 -DE/DX = 0.0 ! ! A21 A(16,4,17) 107.1193 -DE/DX = 0.0 ! ! A22 A(2,5,6) 104.9579 -DE/DX = 0.0 ! ! A23 A(2,5,18) 108.9736 -DE/DX = 0.0 ! ! A24 A(2,5,19) 113.2402 -DE/DX = 0.0 ! ! A25 A(6,5,18) 110.2908 -DE/DX = 0.0 ! ! A26 A(6,5,19) 112.0877 -DE/DX = 0.0 ! ! A27 A(18,5,19) 107.2781 -DE/DX = 0.0 ! ! A28 A(5,6,9) 105.2125 -DE/DX = 0.0 ! ! A29 A(5,6,20) 110.5149 -DE/DX = 0.0 ! ! A30 A(5,6,21) 113.7328 -DE/DX = 0.0 ! ! A31 A(9,6,20) 108.8919 -DE/DX = 0.0 ! ! A32 A(9,6,21) 111.2062 -DE/DX = 0.0 ! ! A33 A(20,6,21) 107.2361 -DE/DX = 0.0 ! ! A34 A(4,7,8) 105.2623 -DE/DX = 0.0 ! ! A35 A(4,7,22) 109.6738 -DE/DX = 0.0 ! ! A36 A(4,7,23) 112.7749 -DE/DX = 0.0 ! ! A37 A(8,7,22) 109.9905 -DE/DX = 0.0 ! ! A38 A(8,7,23) 112.4694 -DE/DX = 0.0 ! ! A39 A(22,7,23) 106.6879 -DE/DX = 0.0 ! ! A40 A(1,8,7) 105.2663 -DE/DX = 0.0 ! ! A41 A(1,8,24) 113.1787 -DE/DX = 0.0 ! ! A42 A(1,8,25) 108.823 -DE/DX = 0.0 ! ! A43 A(7,8,24) 112.2322 -DE/DX = 0.0 ! ! A44 A(7,8,25) 110.3208 -DE/DX = 0.0 ! ! A45 A(24,8,25) 107.0094 -DE/DX = 0.0 ! ! A46 A(3,9,6) 104.438 -DE/DX = 0.0 ! ! A47 A(3,9,10) 106.5534 -DE/DX = 0.0 ! ! A48 A(3,9,26) 112.9483 -DE/DX = 0.0 ! ! A49 A(6,9,10) 112.9688 -DE/DX = 0.0 ! ! A50 A(6,9,26) 111.8022 -DE/DX = 0.0 ! ! A51 A(10,9,26) 108.0679 -DE/DX = 0.0 ! ! A52 A(9,10,11) 116.0138 -DE/DX = 0.0 ! ! A53 A(10,11,12) 114.819 -DE/DX = 0.0 ! ! A54 A(10,11,27) 111.0931 -DE/DX = 0.0 ! ! A55 A(10,11,28) 105.4533 -DE/DX = 0.0 ! ! A56 A(12,11,27) 105.2083 -DE/DX = 0.0 ! ! A57 A(12,11,28) 110.16 -DE/DX = 0.0 ! ! A58 A(27,11,28) 110.1547 -DE/DX = 0.0 ! ! A59 A(11,12,13) 113.1945 -DE/DX = 0.0 ! ! A60 A(12,13,29) 111.1775 -DE/DX = 0.0 ! ! A61 A(12,13,30) 106.9971 -DE/DX = 0.0 ! ! A62 A(12,13,31) 111.7362 -DE/DX = 0.0 ! ! A63 A(29,13,30) 108.9616 -DE/DX = 0.0 ! ! A64 A(29,13,31) 108.5468 -DE/DX = 0.0 ! ! A65 A(30,13,31) 109.3706 -DE/DX = 0.0 ! ! D1 D(8,1,2,5) -169.6853 -DE/DX = 0.0 ! ! D2 D(8,1,2,15) -16.8999 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -16.5944 -DE/DX = 0.0 ! ! D4 D(14,1,2,15) 136.191 -DE/DX = 0.0 ! ! D5 D(8,1,3,4) 2.7041 -DE/DX = 0.0 ! ! D6 D(8,1,3,9) 152.4836 -DE/DX = 0.0 ! ! D7 D(14,1,3,4) -137.0438 -DE/DX = 0.0 ! ! D8 D(14,1,3,9) 12.7357 -DE/DX = 0.0 ! ! D9 D(2,1,8,7) -48.6695 -DE/DX = 0.0 ! ! D10 D(2,1,8,24) 74.2526 -DE/DX = 0.0 ! ! D11 D(2,1,8,25) -166.9219 -DE/DX = 0.0 ! ! D12 D(3,1,8,7) 16.2668 -DE/DX = 0.0 ! ! D13 D(3,1,8,24) 139.1889 -DE/DX = 0.0 ! ! D14 D(3,1,8,25) -101.9856 -DE/DX = 0.0 ! ! D15 D(14,1,8,7) 157.9005 -DE/DX = 0.0 ! ! D16 D(14,1,8,24) -79.1775 -DE/DX = 0.0 ! ! D17 D(14,1,8,25) 39.648 -DE/DX = 0.0 ! ! D18 D(5,2,3,4) 153.8872 -DE/DX = 0.0 ! ! D19 D(5,2,3,9) 2.5968 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) 13.4599 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) -137.8305 -DE/DX = 0.0 ! ! D22 D(1,2,5,6) -48.4996 -DE/DX = 0.0 ! ! D23 D(1,2,5,18) -166.6264 -DE/DX = 0.0 ! ! D24 D(1,2,5,19) 74.0691 -DE/DX = 0.0 ! ! D25 D(3,2,5,6) 16.4955 -DE/DX = 0.0 ! ! D26 D(3,2,5,18) -101.6313 -DE/DX = 0.0 ! ! D27 D(3,2,5,19) 139.0642 -DE/DX = 0.0 ! ! D28 D(15,2,5,6) 158.4256 -DE/DX = 0.0 ! ! D29 D(15,2,5,18) 40.2988 -DE/DX = 0.0 ! ! D30 D(15,2,5,19) -79.0057 -DE/DX = 0.0 ! ! D31 D(1,3,4,7) -20.5089 -DE/DX = 0.0 ! ! D32 D(1,3,4,16) 97.6979 -DE/DX = 0.0 ! ! D33 D(1,3,4,17) -143.2422 -DE/DX = 0.0 ! ! D34 D(2,3,4,7) 44.332 -DE/DX = 0.0 ! ! D35 D(2,3,4,16) 162.5387 -DE/DX = 0.0 ! ! D36 D(2,3,4,17) -78.4014 -DE/DX = 0.0 ! ! D37 D(9,3,4,7) -168.8319 -DE/DX = 0.0 ! ! D38 D(9,3,4,16) -50.6252 -DE/DX = 0.0 ! ! D39 D(9,3,4,17) 68.4348 -DE/DX = 0.0 ! ! D40 D(1,3,9,6) 43.9915 -DE/DX = 0.0 ! ! D41 D(1,3,9,10) 163.7869 -DE/DX = 0.0 ! ! D42 D(1,3,9,26) -77.7096 -DE/DX = 0.0 ! ! D43 D(2,3,9,6) -20.6093 -DE/DX = 0.0 ! ! D44 D(2,3,9,10) 99.1861 -DE/DX = 0.0 ! ! D45 D(2,3,9,26) -142.3105 -DE/DX = 0.0 ! ! D46 D(4,3,9,6) -170.9187 -DE/DX = 0.0 ! ! D47 D(4,3,9,10) -51.1233 -DE/DX = 0.0 ! ! D48 D(4,3,9,26) 67.3802 -DE/DX = 0.0 ! ! D49 D(3,4,7,8) 30.296 -DE/DX = 0.0 ! ! D50 D(3,4,7,22) -87.9911 -DE/DX = 0.0 ! ! D51 D(3,4,7,23) 153.2674 -DE/DX = 0.0 ! ! D52 D(16,4,7,8) -86.9005 -DE/DX = 0.0 ! ! D53 D(16,4,7,22) 154.8124 -DE/DX = 0.0 ! ! D54 D(16,4,7,23) 36.0709 -DE/DX = 0.0 ! ! D55 D(17,4,7,8) 153.1894 -DE/DX = 0.0 ! ! D56 D(17,4,7,22) 34.9023 -DE/DX = 0.0 ! ! D57 D(17,4,7,23) -83.8392 -DE/DX = 0.0 ! ! D58 D(2,5,6,9) -29.1426 -DE/DX = 0.0 ! ! D59 D(2,5,6,20) 88.2453 -DE/DX = 0.0 ! ! D60 D(2,5,6,21) -151.0835 -DE/DX = 0.0 ! ! D61 D(18,5,6,9) 88.0884 -DE/DX = 0.0 ! ! D62 D(18,5,6,20) -154.5238 -DE/DX = 0.0 ! ! D63 D(18,5,6,21) -33.8525 -DE/DX = 0.0 ! ! D64 D(19,5,6,9) -152.4541 -DE/DX = 0.0 ! ! D65 D(19,5,6,20) -35.0662 -DE/DX = 0.0 ! ! D66 D(19,5,6,21) 85.6051 -DE/DX = 0.0 ! ! D67 D(5,6,9,3) 30.6207 -DE/DX = 0.0 ! ! D68 D(5,6,9,10) -84.7616 -DE/DX = 0.0 ! ! D69 D(5,6,9,26) 153.0746 -DE/DX = 0.0 ! ! D70 D(20,6,9,3) -87.8634 -DE/DX = 0.0 ! ! D71 D(20,6,9,10) 156.7543 -DE/DX = 0.0 ! ! D72 D(20,6,9,26) 34.5906 -DE/DX = 0.0 ! ! D73 D(21,6,9,3) 154.1861 -DE/DX = 0.0 ! ! D74 D(21,6,9,10) 38.8038 -DE/DX = 0.0 ! ! D75 D(21,6,9,26) -83.3599 -DE/DX = 0.0 ! ! D76 D(4,7,8,1) -28.9235 -DE/DX = 0.0 ! ! D77 D(4,7,8,24) -152.4503 -DE/DX = 0.0 ! ! D78 D(4,7,8,25) 88.3165 -DE/DX = 0.0 ! ! D79 D(22,7,8,1) 89.1504 -DE/DX = 0.0 ! ! D80 D(22,7,8,24) -34.3764 -DE/DX = 0.0 ! ! D81 D(22,7,8,25) -153.6096 -DE/DX = 0.0 ! ! D82 D(23,7,8,1) -152.0905 -DE/DX = 0.0 ! ! D83 D(23,7,8,24) 84.3828 -DE/DX = 0.0 ! ! D84 D(23,7,8,25) -34.8504 -DE/DX = 0.0 ! ! D85 D(3,9,10,11) 161.5748 -DE/DX = 0.0 ! ! D86 D(6,9,10,11) -84.3154 -DE/DX = 0.0 ! ! D87 D(26,9,10,11) 39.9186 -DE/DX = 0.0 ! ! D88 D(9,10,11,12) 80.9663 -DE/DX = 0.0 ! ! D89 D(9,10,11,27) -38.2539 -DE/DX = 0.0 ! ! D90 D(9,10,11,28) -157.5803 -DE/DX = 0.0 ! ! D91 D(10,11,12,13) 68.1928 -DE/DX = 0.0 ! ! D92 D(27,11,12,13) -169.3535 -DE/DX = 0.0 ! ! D93 D(28,11,12,13) -50.657 -DE/DX = 0.0 ! ! D94 D(11,12,13,29) 59.1062 -DE/DX = 0.0 ! ! D95 D(11,12,13,30) 177.9753 -DE/DX = 0.0 ! ! 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I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 1 hours 34 minutes 5.8 seconds. File lengths (MBytes): RWF= 277 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 00:41:46 2010.