Entering Gaussian System, Link 0=/apps/gaussian/g09/g09/g03 Initial command: /apps/gaussian/g09/g03/l1.exe /var/condor/execute/dir_3459/Gau-3497.inp -scrdir=/var/condor/execute/dir_3459/ Entering Link 1 = /apps/gaussian/g09/g03/l1.exe PID= 3498. 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 MOMOendo -------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 7.4435 -5.3923 3.0311 C 0 7.9446 -4.1775 2.3096 C 0 6.5121 -4.6246 2.1196 C 0 6.1221 -5.4833 0.9677 C 0 7.9419 -2.884 3.0656 C 0 6.4904 -2.5318 3.3499 C 0 6.9378 -6.7639 1.0891 C 0 7.7164 -6.7225 2.3976 C 0 5.5958 -3.5665 2.6553 O 0 4.6993 -4.1666 3.5828 C 0 3.5712 -3.3903 3.8778 O 0 2.7554 -3.3825 2.7374 C 0 2.1879 -4.6352 2.421 H 0 7.3379 -5.3778 4.1201 H 0 8.6987 -4.2816 1.5234 H 0 5.0316 -5.7028 1.0181 H 0 6.3249 -4.9743 0. H 0 8.4241 -2.087 2.4574 H 0 8.5155 -2.9809 4.0136 H 0 6.2934 -2.5465 4.4444 H 0 6.255 -1.5141 2.9733 H 0 7.6377 -6.8539 0.2299 H 0 6.2675 -7.6499 1.0674 H 0 8.8048 -6.8556 2.2119 H 0 7.3845 -7.5403 3.0743 H 0 5.0095 -3.1019 1.8251 H 0 3.8166 -2.3196 4.0712 H 0 3.0892 -3.8951 4.7486 H 0 1.6115 -4.4508 1.4887 H 0 2.9857 -5.3896 2.2501 H 0 1.5141 -4.9697 3.2389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4991 estimate D2E/DX2 ! ! R2 R(1,3) 1.5125 estimate D2E/DX2 ! ! R3 R(1,8) 1.4984 estimate D2E/DX2 ! ! R4 R(1,14) 1.0942 estimate D2E/DX2 ! ! R5 R(2,3) 1.5126 estimate D2E/DX2 ! ! R6 R(2,5) 1.4982 estimate D2E/DX2 ! ! R7 R(2,15) 1.0944 estimate D2E/DX2 ! ! R8 R(3,4) 1.4887 estimate D2E/DX2 ! ! R9 R(3,9) 1.4987 estimate D2E/DX2 ! ! R10 R(4,7) 1.5232 estimate D2E/DX2 ! ! R11 R(4,16) 1.1135 estimate D2E/DX2 ! ! R12 R(4,17) 1.112 estimate D2E/DX2 ! ! R13 R(5,6) 1.5204 estimate D2E/DX2 ! ! R14 R(5,18) 1.1125 estimate D2E/DX2 ! ! R15 R(5,19) 1.1123 estimate D2E/DX2 ! ! R16 R(6,9) 1.5341 estimate D2E/DX2 ! ! R17 R(6,20) 1.1122 estimate D2E/DX2 ! ! R18 R(6,21) 1.1104 estimate D2E/DX2 ! ! R19 R(7,8) 1.5232 estimate D2E/DX2 ! ! R20 R(7,22) 1.1118 estimate D2E/DX2 ! ! R21 R(7,23) 1.1112 estimate D2E/DX2 ! ! R22 R(8,24) 1.1121 estimate D2E/DX2 ! ! R23 R(8,25) 1.1121 estimate D2E/DX2 ! ! R24 R(9,10) 1.4227 estimate D2E/DX2 ! ! R25 R(9,26) 1.1175 estimate D2E/DX2 ! ! R26 R(10,11) 1.4008 estimate D2E/DX2 ! ! R27 R(11,12) 1.4022 estimate D2E/DX2 ! ! R28 R(11,27) 1.1154 estimate D2E/DX2 ! ! R29 R(11,28) 1.116 estimate D2E/DX2 ! ! R30 R(12,13) 1.4112 estimate D2E/DX2 ! ! R31 R(13,29) 1.1115 estimate D2E/DX2 ! ! R32 R(13,30) 1.1112 estimate D2E/DX2 ! ! R33 R(13,31) 1.1112 estimate D2E/DX2 ! ! A1 A(2,1,8) 117.0659 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.0337 estimate D2E/DX2 ! ! A3 A(3,1,8) 107.936 estimate D2E/DX2 ! ! A4 A(3,1,14) 122.2502 estimate D2E/DX2 ! ! A5 A(8,1,14) 116.7509 estimate D2E/DX2 ! ! A6 A(1,2,5) 117.1391 estimate D2E/DX2 ! ! A7 A(1,2,15) 119.9343 estimate D2E/DX2 ! ! A8 A(3,2,5) 108.4733 estimate D2E/DX2 ! ! A9 A(3,2,15) 122.2911 estimate D2E/DX2 ! ! A10 A(5,2,15) 116.4794 estimate D2E/DX2 ! ! A11 A(1,3,4) 109.563 estimate D2E/DX2 ! ! A12 A(1,3,9) 121.2938 estimate D2E/DX2 ! ! A13 A(2,3,4) 121.0487 estimate D2E/DX2 ! ! A14 A(2,3,9) 108.9913 estimate D2E/DX2 ! ! A15 A(4,3,9) 121.5756 estimate D2E/DX2 ! ! A16 A(3,4,7) 106.4382 estimate D2E/DX2 ! ! A17 A(3,4,16) 109.5867 estimate D2E/DX2 ! ! A18 A(3,4,17) 111.1939 estimate D2E/DX2 ! ! A19 A(7,4,16) 110.8009 estimate D2E/DX2 ! ! A20 A(7,4,17) 110.8864 estimate D2E/DX2 ! ! A21 A(16,4,17) 107.9514 estimate D2E/DX2 ! ! A22 A(2,5,6) 107.2213 estimate D2E/DX2 ! ! A23 A(2,5,18) 109.9909 estimate D2E/DX2 ! ! A24 A(2,5,19) 110.7281 estimate D2E/DX2 ! ! A25 A(6,5,18) 110.4912 estimate D2E/DX2 ! ! A26 A(6,5,19) 110.6792 estimate D2E/DX2 ! ! A27 A(18,5,19) 107.7491 estimate D2E/DX2 ! ! A28 A(5,6,9) 108.4098 estimate D2E/DX2 ! ! A29 A(5,6,20) 110.4903 estimate D2E/DX2 ! ! A30 A(5,6,21) 110.5654 estimate D2E/DX2 ! ! A31 A(9,6,20) 109.4737 estimate D2E/DX2 ! ! A32 A(9,6,21) 109.9369 estimate D2E/DX2 ! ! A33 A(20,6,21) 107.9587 estimate D2E/DX2 ! ! A34 A(4,7,8) 108.6242 estimate D2E/DX2 ! ! A35 A(4,7,22) 110.095 estimate D2E/DX2 ! ! A36 A(4,7,23) 110.2281 estimate D2E/DX2 ! ! A37 A(8,7,22) 110.1377 estimate D2E/DX2 ! ! A38 A(8,7,23) 110.2913 estimate D2E/DX2 ! ! A39 A(22,7,23) 107.4632 estimate D2E/DX2 ! ! A40 A(1,8,7) 107.111 estimate D2E/DX2 ! ! A41 A(1,8,24) 110.7985 estimate D2E/DX2 ! ! A42 A(1,8,25) 109.9492 estimate D2E/DX2 ! ! A43 A(7,8,24) 110.7055 estimate D2E/DX2 ! ! A44 A(7,8,25) 110.4975 estimate D2E/DX2 ! ! A45 A(24,8,25) 107.7979 estimate D2E/DX2 ! ! A46 A(3,9,6) 106.3493 estimate D2E/DX2 ! ! A47 A(3,9,10) 108.6925 estimate D2E/DX2 ! ! A48 A(3,9,26) 110.4103 estimate D2E/DX2 ! ! A49 A(6,9,10) 110.9028 estimate D2E/DX2 ! ! A50 A(6,9,26) 111.2176 estimate D2E/DX2 ! ! A51 A(10,9,26) 109.2129 estimate D2E/DX2 ! ! A52 A(9,10,11) 114.2676 estimate D2E/DX2 ! ! A53 A(10,11,12) 107.4785 estimate D2E/DX2 ! ! A54 A(10,11,27) 113.0367 estimate D2E/DX2 ! ! A55 A(10,11,28) 105.1573 estimate D2E/DX2 ! ! A56 A(12,11,27) 105.2894 estimate D2E/DX2 ! ! A57 A(12,11,28) 112.6964 estimate D2E/DX2 ! ! A58 A(27,11,28) 113.2004 estimate D2E/DX2 ! ! A59 A(11,12,13) 114.2919 estimate D2E/DX2 ! ! A60 A(12,13,29) 104.4383 estimate D2E/DX2 ! ! A61 A(12,13,30) 110.3903 estimate D2E/DX2 ! ! A62 A(12,13,31) 110.2445 estimate D2E/DX2 ! ! A63 A(29,13,30) 110.8513 estimate D2E/DX2 ! ! A64 A(29,13,31) 110.6623 estimate D2E/DX2 ! ! A65 A(30,13,31) 110.131 estimate D2E/DX2 ! ! D1 D(8,1,2,5) -167.1319 estimate D2E/DX2 ! ! D2 D(8,1,2,15) -16.2843 estimate D2E/DX2 ! ! D3 D(14,1,2,5) -15.5768 estimate D2E/DX2 ! ! D4 D(14,1,2,15) 135.2708 estimate D2E/DX2 ! ! D5 D(8,1,3,4) 3.7341 estimate D2E/DX2 ! ! D6 D(8,1,3,9) 153.7679 estimate D2E/DX2 ! ! D7 D(14,1,3,4) -136.0518 estimate D2E/DX2 ! ! D8 D(14,1,3,9) 13.982 estimate D2E/DX2 ! ! D9 D(2,1,8,7) -65.3889 estimate D2E/DX2 ! ! D10 D(2,1,8,24) 55.4523 estimate D2E/DX2 ! ! D11 D(2,1,8,25) 174.511 estimate D2E/DX2 ! ! D12 D(3,1,8,7) -0.1898 estimate D2E/DX2 ! ! D13 D(3,1,8,24) 120.6514 estimate D2E/DX2 ! ! D14 D(3,1,8,25) -120.2899 estimate D2E/DX2 ! ! D15 D(14,1,8,7) 142.1133 estimate D2E/DX2 ! ! D16 D(14,1,8,24) -97.0455 estimate D2E/DX2 ! ! D17 D(14,1,8,25) 22.0132 estimate D2E/DX2 ! ! D18 D(5,2,3,4) 153.0765 estimate D2E/DX2 ! ! D19 D(5,2,3,9) 4.4753 estimate D2E/DX2 ! ! D20 D(15,2,3,4) 12.9709 estimate D2E/DX2 ! ! D21 D(15,2,3,9) -135.6303 estimate D2E/DX2 ! ! D22 D(1,2,5,6) -65.2074 estimate D2E/DX2 ! ! D23 D(1,2,5,18) 174.6103 estimate D2E/DX2 ! ! D24 D(1,2,5,19) 55.6295 estimate D2E/DX2 ! ! D25 D(3,2,5,6) 0.2137 estimate D2E/DX2 ! ! D26 D(3,2,5,18) -119.9686 estimate D2E/DX2 ! ! D27 D(3,2,5,19) 121.0506 estimate D2E/DX2 ! ! D28 D(15,2,5,6) 142.9325 estimate D2E/DX2 ! ! D29 D(15,2,5,18) 22.7502 estimate D2E/DX2 ! ! D30 D(15,2,5,19) -96.2306 estimate D2E/DX2 ! ! D31 D(1,3,4,7) -5.6961 estimate D2E/DX2 ! ! D32 D(1,3,4,16) 114.1703 estimate D2E/DX2 ! ! D33 D(1,3,4,17) -126.5651 estimate D2E/DX2 ! ! D34 D(2,3,4,7) 59.6967 estimate D2E/DX2 ! ! D35 D(2,3,4,16) 179.5631 estimate D2E/DX2 ! ! D36 D(2,3,4,17) -61.1724 estimate D2E/DX2 ! ! D37 D(9,3,4,7) -155.6303 estimate D2E/DX2 ! ! D38 D(9,3,4,16) -35.764 estimate D2E/DX2 ! ! D39 D(9,3,4,17) 83.5006 estimate D2E/DX2 ! ! D40 D(1,3,9,6) 57.8907 estimate D2E/DX2 ! ! D41 D(1,3,9,10) -61.5667 estimate D2E/DX2 ! ! D42 D(1,3,9,26) 178.66 estimate D2E/DX2 ! ! D43 D(2,3,9,6) -7.2395 estimate D2E/DX2 ! ! D44 D(2,3,9,10) -126.6969 estimate D2E/DX2 ! ! D45 D(2,3,9,26) 113.5298 estimate D2E/DX2 ! ! D46 D(4,3,9,6) -155.6443 estimate D2E/DX2 ! ! D47 D(4,3,9,10) 84.8984 estimate D2E/DX2 ! ! D48 D(4,3,9,26) -34.8749 estimate D2E/DX2 ! ! D49 D(3,4,7,8) 5.546 estimate D2E/DX2 ! ! D50 D(3,4,7,22) -115.1276 estimate D2E/DX2 ! ! D51 D(3,4,7,23) 126.4896 estimate D2E/DX2 ! ! D52 D(16,4,7,8) -113.53 estimate D2E/DX2 ! ! D53 D(16,4,7,22) 125.7964 estimate D2E/DX2 ! ! D54 D(16,4,7,23) 7.4136 estimate D2E/DX2 ! ! D55 D(17,4,7,8) 126.6122 estimate D2E/DX2 ! ! D56 D(17,4,7,22) 5.9387 estimate D2E/DX2 ! ! D57 D(17,4,7,23) -112.4442 estimate D2E/DX2 ! ! D58 D(2,5,6,9) -4.7022 estimate D2E/DX2 ! ! D59 D(2,5,6,20) 115.2626 estimate D2E/DX2 ! ! D60 D(2,5,6,21) -125.2807 estimate D2E/DX2 ! ! D61 D(18,5,6,9) 115.1608 estimate D2E/DX2 ! ! D62 D(18,5,6,20) -124.8744 estimate D2E/DX2 ! ! D63 D(18,5,6,21) -5.4177 estimate D2E/DX2 ! ! D64 D(19,5,6,9) -125.5701 estimate D2E/DX2 ! ! D65 D(19,5,6,20) -5.6053 estimate D2E/DX2 ! ! D66 D(19,5,6,21) 113.8514 estimate D2E/DX2 ! ! D67 D(5,6,9,3) 7.3642 estimate D2E/DX2 ! ! D68 D(5,6,9,10) 125.3701 estimate D2E/DX2 ! ! D69 D(5,6,9,26) -112.8843 estimate D2E/DX2 ! ! D70 D(20,6,9,3) -113.2336 estimate D2E/DX2 ! ! D71 D(20,6,9,10) 4.7722 estimate D2E/DX2 ! ! D72 D(20,6,9,26) 126.5178 estimate D2E/DX2 ! ! D73 D(21,6,9,3) 128.3321 estimate D2E/DX2 ! ! D74 D(21,6,9,10) -113.662 estimate D2E/DX2 ! ! D75 D(21,6,9,26) 8.0836 estimate D2E/DX2 ! ! D76 D(4,7,8,1) -3.3201 estimate D2E/DX2 ! ! D77 D(4,7,8,24) -124.2202 estimate D2E/DX2 ! ! D78 D(4,7,8,25) 116.429 estimate D2E/DX2 ! ! D79 D(22,7,8,1) 117.3271 estimate D2E/DX2 ! ! D80 D(22,7,8,24) -3.573 estimate D2E/DX2 ! ! D81 D(22,7,8,25) -122.9237 estimate D2E/DX2 ! ! D82 D(23,7,8,1) -124.2248 estimate D2E/DX2 ! ! D83 D(23,7,8,24) 114.8751 estimate D2E/DX2 ! ! D84 D(23,7,8,25) -4.4757 estimate D2E/DX2 ! ! D85 D(3,9,10,11) -163.3094 estimate D2E/DX2 ! ! D86 D(6,9,10,11) 80.1187 estimate D2E/DX2 ! ! D87 D(26,9,10,11) -42.7933 estimate D2E/DX2 ! ! D88 D(9,10,11,12) 70.5611 estimate D2E/DX2 ! ! D89 D(9,10,11,27) -45.1806 estimate D2E/DX2 ! ! D90 D(9,10,11,28) -169.147 estimate D2E/DX2 ! ! D91 D(10,11,12,13) 67.0594 estimate D2E/DX2 ! ! D92 D(27,11,12,13) -172.1837 estimate D2E/DX2 ! ! D93 D(28,11,12,13) -48.334 estimate D2E/DX2 ! ! D94 D(11,12,13,29) -178.2201 estimate D2E/DX2 ! ! D95 D(11,12,13,30) -59.0224 estimate D2E/DX2 ! ! D96 D(11,12,13,31) 62.8776 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 7.443500 -5.392300 3.031100 2 6 0 7.944600 -4.177500 2.309600 3 6 0 6.512100 -4.624600 2.119600 4 6 0 6.122100 -5.483300 0.967700 5 6 0 7.941900 -2.884000 3.065600 6 6 0 6.490400 -2.531800 3.349900 7 6 0 6.937800 -6.763900 1.089100 8 6 0 7.716400 -6.722500 2.397600 9 6 0 5.595800 -3.566500 2.655300 10 8 0 4.699300 -4.166600 3.582800 11 6 0 3.571200 -3.390300 3.877800 12 8 0 2.755400 -3.382500 2.737400 13 6 0 2.187900 -4.635200 2.421000 14 1 0 7.337900 -5.377800 4.120100 15 1 0 8.698700 -4.281600 1.523400 16 1 0 5.031600 -5.702800 1.018100 17 1 0 6.324900 -4.974300 0.000000 18 1 0 8.424100 -2.087000 2.457400 19 1 0 8.515500 -2.980900 4.013600 20 1 0 6.293400 -2.546500 4.444400 21 1 0 6.255000 -1.514100 2.973300 22 1 0 7.637700 -6.853900 0.229900 23 1 0 6.267500 -7.649900 1.067400 24 1 0 8.804800 -6.855600 2.211900 25 1 0 7.384500 -7.540300 3.074300 26 1 0 5.009500 -3.101900 1.825100 27 1 0 3.816600 -2.319600 4.071200 28 1 0 3.089200 -3.895100 4.748600 29 1 0 1.611500 -4.450800 1.488700 30 1 0 2.985700 -5.389600 2.250100 31 1 0 1.514100 -4.969700 3.238900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499134 0.000000 3 C 1.512515 1.512632 0.000000 4 C 2.451938 2.612913 1.488737 0.000000 5 C 2.557569 1.498227 2.443140 3.803842 0.000000 6 C 3.031912 2.430072 2.427740 3.810758 1.520435 7 C 2.430717 3.031952 2.412417 1.523168 4.468601 8 C 1.498409 2.556725 2.434914 2.474272 3.902711 9 C 2.624646 2.451467 1.498718 2.607510 2.477567 10 O 3.055707 3.486134 2.374229 3.255274 3.525197 11 C 4.440677 4.712278 3.641930 4.399593 4.474263 12 O 5.109191 5.267147 4.004658 4.345097 5.220728 13 C 5.344788 5.775941 4.334704 4.278935 6.049027 14 H 1.094204 2.255375 2.291562 3.380374 2.774135 15 H 2.254405 1.094356 2.292231 2.896852 2.214591 16 H 3.156872 3.532716 2.137217 1.113513 4.539574 17 H 3.257845 2.931309 2.156395 1.112049 4.047462 18 H 3.495099 2.149873 3.195194 4.365004 1.112490 19 H 2.815908 2.159026 3.209766 4.611711 1.112255 20 H 3.379160 3.153410 3.125864 4.554293 2.175442 21 H 4.056638 3.223189 3.235756 4.449117 2.175035 22 H 3.165550 3.403301 3.131728 2.172541 4.888132 23 H 3.214942 4.051332 3.212381 2.173761 5.432331 24 H 2.159971 2.814553 3.200368 3.260080 4.152952 25 H 2.149244 3.493838 3.189646 3.203540 4.689552 26 H 3.553129 3.163300 2.159433 2.764793 3.191440 27 H 4.865973 4.857511 4.048146 4.995602 4.283442 28 H 4.914402 5.440899 4.377220 5.100595 5.234836 29 H 6.105542 6.391927 4.944100 4.656502 6.709355 30 H 4.525699 5.105234 3.610783 3.389740 5.613109 31 H 5.948072 6.545419 5.133413 5.162925 6.759940 6 7 8 9 10 6 C 0.000000 7 C 4.818927 0.000000 8 C 4.468995 1.523189 0.000000 9 C 1.534074 3.804906 3.810996 0.000000 10 O 2.436155 4.239739 4.127980 1.422705 0.000000 11 C 3.088273 5.521958 5.520619 2.371615 1.400813 12 O 3.879313 5.625231 5.990207 2.847537 2.260146 13 C 4.878386 5.372790 5.909457 3.579218 2.806509 14 H 3.067765 3.356831 2.217766 2.908842 2.952610 15 H 3.357751 3.074280 2.772568 3.379431 4.499950 16 H 4.197693 2.182790 3.186057 2.750004 3.007993 17 H 4.149099 2.182763 3.277341 3.092589 4.016393 18 H 2.175684 5.094578 4.689592 3.198025 4.411961 19 H 2.177893 5.035169 4.153262 3.273004 4.019310 20 H 1.112185 5.427684 4.863465 2.174379 2.430686 21 H 1.110385 5.619326 5.440087 2.178994 3.134876 22 H 5.452637 1.111838 2.173104 4.567157 5.205546 23 H 5.608426 1.111202 2.174584 4.432467 4.573824 24 H 5.034554 2.180545 1.112122 4.616542 5.095608 25 H 5.095139 2.177925 1.112150 4.377910 4.341742 26 H 2.200703 4.203603 4.556732 1.117512 2.078297 27 H 2.777500 6.195693 6.115137 2.593277 2.104543 28 H 3.922131 6.036031 5.910361 3.282214 2.006296 29 H 5.563299 5.820617 6.576969 4.244713 3.741729 30 H 4.653977 4.342317 4.917103 3.209440 2.491635 31 H 5.542494 6.103877 6.499894 4.355437 3.302838 11 12 13 14 15 11 C 0.000000 12 O 1.402178 0.000000 13 C 2.363379 1.411178 0.000000 14 H 4.265782 5.185787 5.473655 0.000000 15 H 5.712169 6.132291 6.581887 3.129901 0.000000 16 H 3.957058 3.677074 3.345822 3.879053 3.965194 17 H 5.012909 4.771637 4.805309 4.261949 2.904394 18 H 5.221759 5.821587 6.736827 3.843666 2.400840 19 H 4.963079 5.913436 6.731390 2.672679 2.815400 20 H 2.905754 4.016241 5.031098 3.035195 4.162725 21 H 3.397209 3.974137 5.156317 4.173248 3.966477 22 H 6.468394 6.494230 6.278843 4.171619 3.068483 23 H 5.771705 5.773599 5.250122 3.953122 4.179009 24 H 6.494159 6.995271 6.982640 2.824343 2.666602 25 H 5.692923 6.231322 5.989245 2.402556 3.840773 26 H 2.522986 2.447855 3.266119 3.983490 3.884960 27 H 1.115358 2.008712 3.276862 4.664175 5.845993 28 H 1.115993 2.102167 2.603423 4.543662 6.482113 29 H 3.266938 2.002255 1.111496 6.369871 7.089304 30 H 2.643751 2.078208 1.111221 4.736949 5.864651 31 H 2.671022 2.076423 1.111241 5.904211 7.418551 16 17 18 19 20 16 H 0.000000 17 H 1.799962 0.000000 18 H 5.162814 4.333815 0.000000 19 H 5.340348 4.988122 1.796989 0.000000 20 H 4.826376 5.064375 2.949439 2.304782 0.000000 21 H 4.781707 4.562717 2.302034 2.888527 1.797626 22 H 2.956019 2.304169 5.320105 5.485166 6.174370 23 H 2.306746 2.881228 6.126082 5.960970 6.119599 24 H 4.122032 3.818599 4.790068 4.282887 5.464387 25 H 3.624983 4.142273 5.585679 4.790571 5.292042 26 H 2.723310 2.926969 3.617916 4.134756 2.969445 27 H 4.716321 5.469339 4.887485 4.745555 2.515015 28 H 4.577917 5.846677 6.081117 5.551641 3.489722 29 H 3.672336 4.970555 7.275813 7.496729 5.855144 30 H 2.408656 4.047923 6.366030 6.284143 4.882525 31 H 4.224002 5.799508 7.527868 7.319500 5.492435 21 22 23 24 25 21 H 0.000000 22 H 6.160484 0.000000 23 H 6.425002 1.792337 0.000000 24 H 5.967649 2.300098 2.894596 0.000000 25 H 6.131970 2.936983 2.299424 1.797164 0.000000 26 H 2.321797 4.850732 4.779224 5.352026 5.186571 27 H 2.792850 7.065145 6.591041 6.993885 6.401518 28 H 4.340869 7.061303 6.144213 6.918634 5.877105 29 H 5.691251 6.608673 5.664810 7.619032 6.736963 30 H 5.121605 5.278872 4.156675 6.001045 4.965305 31 H 5.872635 7.078331 5.873133 7.600372 6.410669 26 27 28 29 30 26 H 0.000000 27 H 2.660821 0.000000 28 H 3.586582 1.862842 0.000000 29 H 3.671389 4.009213 3.622064 0.000000 30 H 3.083823 3.664928 2.913202 1.830164 0.000000 31 H 4.207770 3.607944 2.432057 1.828098 1.821990 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 1.796662 0.060248 0.851403 2 6 0 1.985992 0.937366 -0.349522 3 6 0 0.850165 -0.061232 -0.322091 4 6 0 0.995510 -1.406686 -0.942548 5 6 0 1.406381 2.317477 -0.286033 6 6 0 -0.104944 2.168081 -0.213224 7 6 0 2.156192 -2.087395 -0.228759 8 6 0 2.614946 -1.193337 0.915928 9 6 0 -0.451950 0.680226 -0.351984 10 8 0 -1.251624 0.241537 0.739879 11 6 0 -2.609180 0.567978 0.626953 12 8 0 -3.150391 -0.228204 -0.392503 13 6 0 -3.193268 -1.606331 -0.091923 14 1 0 1.489758 0.497764 1.806218 15 1 0 2.864588 0.806045 -0.988614 16 1 0 0.053561 -1.984556 -0.805768 17 1 0 1.193232 -1.326869 -2.033963 18 1 0 1.697523 2.894289 -1.191659 19 1 0 1.790204 2.865145 0.602702 20 1 0 -0.487403 2.548878 0.759234 21 1 0 -0.593750 2.748099 -1.024151 22 1 0 2.993743 -2.259325 -0.939487 23 1 0 1.839741 -3.079149 0.159895 24 1 0 3.698979 -0.962459 0.824381 25 1 0 2.456629 -1.699930 1.893260 26 1 0 -0.993307 0.478699 -1.308620 27 1 0 -2.779211 1.620593 0.299669 28 1 0 -3.047757 0.342563 1.628091 29 1 0 -3.612057 -2.076825 -1.007716 30 1 0 -2.171193 -1.988945 0.117312 31 1 0 -3.856185 -1.789055 0.781009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2235390 0.6042719 0.4602709 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 878.0355511833 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) = -580.416923798 A.U. after 14 cycles Convg = 0.3035D-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 -- -19.14459 -19.14025 -10.27557 -10.22593 -10.22447 Alpha occ. eigenvalues -- -10.17861 -10.17819 -10.17798 -10.17717 -10.17513 Alpha occ. eigenvalues -- -10.17483 -10.17479 -10.17457 -1.06558 -0.99832 Alpha occ. eigenvalues -- -0.89185 -0.79696 -0.74173 -0.72352 -0.70543 Alpha occ. eigenvalues -- -0.68164 -0.62458 -0.58856 -0.57878 -0.54401 Alpha occ. eigenvalues -- -0.53042 -0.50073 -0.49624 -0.48236 -0.46919 Alpha occ. eigenvalues -- -0.45597 -0.43669 -0.42888 -0.42028 -0.41054 Alpha occ. eigenvalues -- -0.40164 -0.38688 -0.36871 -0.36347 -0.35552 Alpha occ. eigenvalues -- -0.33611 -0.33048 -0.32628 -0.31813 -0.31707 Alpha occ. eigenvalues -- -0.29092 -0.26926 -0.25831 -0.25438 -0.24605 Alpha virt. eigenvalues -- 0.07511 0.09010 0.09570 0.09927 0.10855 Alpha virt. eigenvalues -- 0.11102 0.12218 0.13679 0.14613 0.15551 Alpha virt. eigenvalues -- 0.15777 0.16362 0.16596 0.17393 0.17933 Alpha virt. eigenvalues -- 0.18786 0.19408 0.19737 0.20068 0.22109 Alpha virt. eigenvalues -- 0.23399 0.23793 0.24584 0.26276 0.26749 Alpha virt. eigenvalues -- 0.27856 0.28445 0.29435 0.32432 0.33439 Alpha virt. eigenvalues -- 0.34484 0.36744 0.38891 0.50627 0.51284 Alpha virt. eigenvalues -- 0.52003 0.52341 0.54429 0.54972 0.55319 Alpha virt. eigenvalues -- 0.56137 0.57360 0.58620 0.59241 0.60352 Alpha virt. eigenvalues -- 0.61368 0.62689 0.64464 0.65472 0.66614 Alpha virt. eigenvalues -- 0.66984 0.68739 0.69620 0.70454 0.72798 Alpha virt. eigenvalues -- 0.73074 0.76875 0.78011 0.78159 0.79013 Alpha virt. eigenvalues -- 0.79614 0.80228 0.81582 0.82256 0.82639 Alpha virt. eigenvalues -- 0.83596 0.83852 0.84280 0.84683 0.85295 Alpha virt. eigenvalues -- 0.86212 0.87169 0.87396 0.87762 0.88730 Alpha virt. eigenvalues -- 0.89848 0.91178 0.92423 0.92614 0.93214 Alpha virt. eigenvalues -- 0.94042 0.95748 0.98581 1.01541 1.03288 Alpha virt. eigenvalues -- 1.10263 1.12326 1.13624 1.15428 1.19300 Alpha virt. eigenvalues -- 1.23030 1.26320 1.28961 1.32528 1.33150 Alpha virt. eigenvalues -- 1.34151 1.37737 1.41579 1.46049 1.50411 Alpha virt. eigenvalues -- 1.53413 1.55804 1.57807 1.59779 1.61605 Alpha virt. eigenvalues -- 1.63277 1.63723 1.65359 1.67146 1.69154 Alpha virt. eigenvalues -- 1.70830 1.70981 1.73249 1.74551 1.74816 Alpha virt. eigenvalues -- 1.76232 1.79624 1.80746 1.81554 1.82785 Alpha virt. eigenvalues -- 1.89446 1.89997 1.90945 1.92583 1.93326 Alpha virt. eigenvalues -- 1.93828 1.94962 1.96272 1.97091 1.97790 Alpha virt. eigenvalues -- 1.98858 1.99411 2.00807 2.01196 2.02037 Alpha virt. eigenvalues -- 2.03199 2.03468 2.04824 2.06475 2.06866 Alpha virt. eigenvalues -- 2.07045 2.09131 2.10770 2.11652 2.15394 Alpha virt. eigenvalues -- 2.18450 2.20993 2.22621 2.23837 2.26168 Alpha virt. eigenvalues -- 2.26544 2.27518 2.29205 2.31238 2.34258 Alpha virt. eigenvalues -- 2.35243 2.37468 2.39816 2.40493 2.41426 Alpha virt. eigenvalues -- 2.43152 2.45567 2.46755 2.47872 2.49015 Alpha virt. eigenvalues -- 2.50571 2.50973 2.51916 2.52963 2.53439 Alpha virt. eigenvalues -- 2.54345 2.56036 2.57809 2.59209 2.61047 Alpha virt. eigenvalues -- 2.61808 2.63486 2.64191 2.67284 2.67885 Alpha virt. eigenvalues -- 2.68505 2.69280 2.71868 2.73335 2.73758 Alpha virt. eigenvalues -- 2.74818 2.76128 2.78345 2.79733 2.81792 Alpha virt. eigenvalues -- 2.82643 2.84673 2.84745 2.86471 2.87191 Alpha virt. eigenvalues -- 2.94156 2.96733 2.97124 2.99511 3.04632 Alpha virt. eigenvalues -- 3.05761 3.06539 3.10118 3.12019 3.16502 Alpha virt. eigenvalues -- 3.19762 3.21580 3.27306 3.27978 3.32364 Alpha virt. eigenvalues -- 3.33464 3.35055 3.36337 3.37322 3.38162 Alpha virt. eigenvalues -- 3.40400 3.40998 3.44273 3.45862 3.49011 Alpha virt. eigenvalues -- 3.55140 3.58258 3.97602 4.05660 4.31805 Alpha virt. eigenvalues -- 4.40177 4.42837 4.44622 4.50702 4.51832 Alpha virt. eigenvalues -- 4.58059 4.70705 4.77933 4.80372 4.90402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077320 0.220480 0.284763 -0.053958 -0.020198 -0.006283 2 C 0.220480 5.107975 0.273420 -0.042939 0.378237 -0.065557 3 C 0.284763 0.273420 4.994156 0.400511 -0.036660 -0.052887 4 C -0.053958 -0.042939 0.400511 4.949309 0.003945 0.007145 5 C -0.020198 0.378237 -0.036660 0.003945 4.912668 0.353265 6 C -0.006283 -0.065557 -0.052887 0.007145 0.353265 5.098710 7 C -0.070760 0.003148 -0.054855 0.353134 -0.000334 -0.000380 8 C 0.384280 -0.026386 -0.034995 -0.080198 0.001954 -0.000306 9 C -0.034664 -0.031155 0.412924 -0.034287 -0.066302 0.333763 10 O -0.001094 0.003910 -0.051560 0.001011 0.002983 -0.052783 11 C 0.000238 -0.000273 0.004810 -0.000007 0.000195 -0.007260 12 O 0.000003 0.000000 -0.000427 0.000084 -0.000006 -0.000497 13 C -0.000001 0.000002 -0.000034 -0.000562 0.000001 0.000045 14 H 0.385627 -0.029407 -0.030575 0.003297 -0.005873 -0.000495 15 H -0.028463 0.375503 -0.029066 -0.003423 -0.036782 0.005438 16 H -0.002108 0.006806 -0.038323 0.371834 -0.000211 0.000121 17 H 0.008081 -0.010995 -0.038953 0.376074 0.000333 -0.000058 18 H 0.004884 -0.031556 -0.000681 0.000009 0.373546 -0.030932 19 H -0.013643 -0.036694 0.005035 -0.000158 0.375208 -0.036228 20 H 0.001770 0.002560 -0.002343 -0.000149 -0.025879 0.362326 21 H -0.000151 0.004011 0.004234 -0.000255 -0.031426 0.364277 22 H 0.002142 0.001612 0.001134 -0.033017 0.000004 0.000009 23 H 0.004837 -0.000505 0.003343 -0.030753 0.000007 0.000004 24 H -0.036409 -0.013612 0.004166 0.005084 0.000374 0.000006 25 H -0.031332 0.005371 -0.000658 0.004194 -0.000143 0.000022 26 H 0.007067 0.000418 -0.044410 -0.008566 0.004841 -0.055865 27 H -0.000018 0.000031 0.000073 -0.000003 -0.000214 0.007886 28 H -0.000025 0.000008 -0.000382 0.000008 -0.000002 -0.000087 29 H 0.000000 0.000000 -0.000009 -0.000002 0.000000 0.000001 30 H 0.000003 0.000012 0.000473 -0.000458 -0.000001 0.000067 31 H -0.000001 0.000000 -0.000015 0.000020 0.000000 0.000000 7 8 9 10 11 12 1 C -0.070760 0.384280 -0.034664 -0.001094 0.000238 0.000003 2 C 0.003148 -0.026386 -0.031155 0.003910 -0.000273 0.000000 3 C -0.054855 -0.034995 0.412924 -0.051560 0.004810 -0.000427 4 C 0.353134 -0.080198 -0.034287 0.001011 -0.000007 0.000084 5 C -0.000334 0.001954 -0.066302 0.002983 0.000195 -0.000006 6 C -0.000380 -0.000306 0.333763 -0.052783 -0.007260 -0.000497 7 C 4.977049 0.371354 0.005766 -0.000147 0.000004 0.000000 8 C 0.371354 4.910245 0.003978 0.000040 0.000005 0.000000 9 C 0.005766 0.003978 4.749935 0.202173 -0.021807 -0.005556 10 O -0.000147 0.000040 0.202173 8.332845 0.244549 -0.077552 11 C 0.000004 0.000005 -0.021807 0.244549 4.556997 0.254216 12 O 0.000000 0.000000 -0.005556 -0.077552 0.254216 8.235547 13 C 0.000012 0.000000 -0.000320 -0.003593 -0.036137 0.246542 14 H 0.005316 -0.036486 -0.004693 0.003142 -0.000116 0.000002 15 H -0.000819 -0.005946 0.001578 -0.000058 0.000003 0.000000 16 H -0.031731 0.003207 -0.006523 0.002622 -0.000213 0.000050 17 H -0.039244 0.004517 -0.000972 -0.000026 0.000010 -0.000005 18 H 0.000019 -0.000148 0.002751 -0.000074 -0.000003 0.000000 19 H 0.000007 0.000359 0.004076 0.000010 -0.000013 0.000000 20 H 0.000011 0.000003 -0.029985 0.000422 -0.000119 0.000113 21 H 0.000004 0.000007 -0.026058 0.003012 0.000167 0.000112 22 H 0.377679 -0.034130 -0.000118 -0.000001 0.000000 0.000000 23 H 0.380067 -0.033018 -0.000241 0.000010 0.000000 0.000000 24 H -0.039512 0.376972 -0.000212 -0.000002 0.000000 0.000000 25 H -0.032307 0.374925 -0.000023 0.000009 -0.000001 0.000000 26 H 0.000060 -0.000171 0.368181 -0.045984 -0.007476 0.017452 27 H 0.000000 0.000000 -0.009083 -0.034814 0.375875 -0.046687 28 H 0.000000 0.000000 0.006449 -0.047133 0.372138 -0.035773 29 H 0.000000 0.000000 -0.000039 0.000069 0.005309 -0.036286 30 H -0.000044 0.000000 -0.001008 0.015138 -0.007690 -0.041349 31 H 0.000000 0.000000 0.000167 -0.001006 -0.008261 -0.038880 13 14 15 16 17 18 1 C -0.000001 0.385627 -0.028463 -0.002108 0.008081 0.004884 2 C 0.000002 -0.029407 0.375503 0.006806 -0.010995 -0.031556 3 C -0.000034 -0.030575 -0.029066 -0.038323 -0.038953 -0.000681 4 C -0.000562 0.003297 -0.003423 0.371834 0.376074 0.000009 5 C 0.000001 -0.005873 -0.036782 -0.000211 0.000333 0.373546 6 C 0.000045 -0.000495 0.005438 0.000121 -0.000058 -0.030932 7 C 0.000012 0.005316 -0.000819 -0.031731 -0.039244 0.000019 8 C 0.000000 -0.036486 -0.005946 0.003207 0.004517 -0.000148 9 C -0.000320 -0.004693 0.001578 -0.006523 -0.000972 0.002751 10 O -0.003593 0.003142 -0.000058 0.002622 -0.000026 -0.000074 11 C -0.036137 -0.000116 0.000003 -0.000213 0.000010 -0.000003 12 O 0.246542 0.000002 0.000000 0.000050 -0.000005 0.000000 13 C 4.739543 0.000000 0.000000 -0.000151 0.000016 0.000000 14 H 0.000000 0.617606 0.001850 0.000159 -0.000156 0.000130 15 H 0.000000 0.001850 0.639240 0.000022 0.002717 -0.007151 16 H -0.000151 0.000159 0.000022 0.637759 -0.038133 -0.000001 17 H 0.000016 -0.000156 0.002717 -0.038133 0.650445 -0.000031 18 H 0.000000 0.000130 -0.007151 -0.000001 -0.000031 0.644492 19 H 0.000000 0.003859 0.002342 0.000008 -0.000012 -0.037243 20 H 0.000001 0.000798 -0.000181 0.000000 -0.000002 0.004360 21 H -0.000006 -0.000052 -0.000125 -0.000002 0.000009 -0.014175 22 H 0.000000 -0.000149 0.000411 0.004502 -0.011240 -0.000003 23 H 0.000002 -0.000168 -0.000037 -0.012712 0.004608 0.000000 24 H 0.000000 0.002493 0.004165 -0.000207 0.000180 -0.000015 25 H 0.000000 -0.006509 0.000100 0.000008 -0.000212 0.000002 26 H -0.000526 0.000135 -0.000021 -0.000010 0.002223 -0.000179 27 H 0.006882 0.000003 0.000000 0.000011 0.000001 0.000008 28 H -0.009106 0.000015 0.000000 0.000016 0.000000 0.000000 29 H 0.392750 0.000000 0.000000 0.000106 -0.000002 0.000000 30 H 0.371244 -0.000004 0.000000 0.003807 -0.000018 0.000000 31 H 0.367284 0.000000 0.000000 -0.000004 0.000000 0.000000 19 20 21 22 23 24 1 C -0.013643 0.001770 -0.000151 0.002142 0.004837 -0.036409 2 C -0.036694 0.002560 0.004011 0.001612 -0.000505 -0.013612 3 C 0.005035 -0.002343 0.004234 0.001134 0.003343 0.004166 4 C -0.000158 -0.000149 -0.000255 -0.033017 -0.030753 0.005084 5 C 0.375208 -0.025879 -0.031426 0.000004 0.000007 0.000374 6 C -0.036228 0.362326 0.364277 0.000009 0.000004 0.000006 7 C 0.000007 0.000011 0.000004 0.377679 0.380067 -0.039512 8 C 0.000359 0.000003 0.000007 -0.034130 -0.033018 0.376972 9 C 0.004076 -0.029985 -0.026058 -0.000118 -0.000241 -0.000212 10 O 0.000010 0.000422 0.003012 -0.000001 0.000010 -0.000002 11 C -0.000013 -0.000119 0.000167 0.000000 0.000000 0.000000 12 O 0.000000 0.000113 0.000112 0.000000 0.000000 0.000000 13 C 0.000000 0.000001 -0.000006 0.000000 0.000002 0.000000 14 H 0.003859 0.000798 -0.000052 -0.000149 -0.000168 0.002493 15 H 0.002342 -0.000181 -0.000125 0.000411 -0.000037 0.004165 16 H 0.000008 0.000000 -0.000002 0.004502 -0.012712 -0.000207 17 H -0.000012 -0.000002 0.000009 -0.011240 0.004608 0.000180 18 H -0.037243 0.004360 -0.014175 -0.000003 0.000000 -0.000015 19 H 0.645839 -0.012096 0.004509 0.000000 0.000000 -0.000010 20 H -0.012096 0.619911 -0.031926 0.000000 0.000000 0.000000 21 H 0.004509 -0.031926 0.633145 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.639388 -0.034484 -0.011909 23 H 0.000000 0.000000 0.000000 -0.034484 0.630151 0.004799 24 H -0.000010 0.000000 0.000000 -0.011909 0.004799 0.649453 25 H -0.000015 -0.000002 0.000000 0.004751 -0.013576 -0.037916 26 H -0.000217 0.005250 -0.006541 -0.000001 0.000003 0.000005 27 H 0.000009 0.001498 -0.000938 0.000000 0.000000 0.000000 28 H 0.000000 -0.000244 0.000016 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 -0.000001 -0.000005 0.000001 0.000009 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.031332 0.007067 -0.000018 -0.000025 0.000000 0.000003 2 C 0.005371 0.000418 0.000031 0.000008 0.000000 0.000012 3 C -0.000658 -0.044410 0.000073 -0.000382 -0.000009 0.000473 4 C 0.004194 -0.008566 -0.000003 0.000008 -0.000002 -0.000458 5 C -0.000143 0.004841 -0.000214 -0.000002 0.000000 -0.000001 6 C 0.000022 -0.055865 0.007886 -0.000087 0.000001 0.000067 7 C -0.032307 0.000060 0.000000 0.000000 0.000000 -0.000044 8 C 0.374925 -0.000171 0.000000 0.000000 0.000000 0.000000 9 C -0.000023 0.368181 -0.009083 0.006449 -0.000039 -0.001008 10 O 0.000009 -0.045984 -0.034814 -0.047133 0.000069 0.015138 11 C -0.000001 -0.007476 0.375875 0.372138 0.005309 -0.007690 12 O 0.000000 0.017452 -0.046687 -0.035773 -0.036286 -0.041349 13 C 0.000000 -0.000526 0.006882 -0.009106 0.392750 0.371244 14 H -0.006509 0.000135 0.000003 0.000015 0.000000 -0.000004 15 H 0.000100 -0.000021 0.000000 0.000000 0.000000 0.000000 16 H 0.000008 -0.000010 0.000011 0.000016 0.000106 0.003807 17 H -0.000212 0.002223 0.000001 0.000000 -0.000002 -0.000018 18 H 0.000002 -0.000179 0.000008 0.000000 0.000000 0.000000 19 H -0.000015 -0.000217 0.000009 0.000000 0.000000 0.000000 20 H -0.000002 0.005250 0.001498 -0.000244 0.000000 -0.000001 21 H 0.000000 -0.006541 -0.000938 0.000016 0.000000 -0.000005 22 H 0.004751 -0.000001 0.000000 0.000000 0.000000 0.000001 23 H -0.013576 0.000003 0.000000 0.000000 0.000000 0.000009 24 H -0.037916 0.000005 0.000000 0.000000 0.000000 0.000000 25 H 0.639138 -0.000001 0.000000 0.000000 0.000000 0.000000 26 H -0.000001 0.673588 -0.001511 0.000508 -0.000043 -0.001074 27 H 0.000000 -0.001511 0.651703 -0.043019 -0.000236 0.000174 28 H 0.000000 0.000508 -0.043019 0.659921 -0.000148 -0.001524 29 H 0.000000 -0.000043 -0.000236 -0.000148 0.593021 -0.033863 30 H 0.000000 -0.001074 0.000174 -0.001524 -0.033863 0.626891 31 H 0.000000 0.000132 -0.000093 0.012546 -0.032353 -0.044933 31 1 C -0.000001 2 C 0.000000 3 C -0.000015 4 C 0.000020 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000167 10 O -0.001006 11 C -0.008261 12 O -0.038880 13 C 0.367284 14 H 0.000000 15 H 0.000000 16 H -0.000004 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 0.000132 27 H -0.000093 28 H 0.012546 29 H -0.032353 30 H -0.044933 31 H 0.656404 Mulliken atomic charges: 1 1 C -0.082387 2 C -0.094425 3 C 0.027790 4 C -0.186925 5 C -0.183530 6 C -0.223469 7 C -0.203497 8 C -0.180061 9 C 0.181307 10 O -0.496119 11 C 0.274858 12 O -0.471102 13 C -0.073887 14 H 0.090250 15 H 0.078702 16 H 0.099291 17 H 0.090845 18 H 0.091988 19 H 0.095066 20 H 0.103908 21 H 0.098158 22 H 0.093420 23 H 0.097655 24 H 0.092107 25 H 0.094173 26 H 0.092732 27 H 0.092462 28 H 0.085819 29 H 0.111725 30 H 0.114154 31 H 0.088993 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007862 2 C -0.015723 3 C 0.027790 4 C 0.003211 5 C 0.003524 6 C -0.021403 7 C -0.012423 8 C 0.006219 9 C 0.274039 10 O -0.496119 11 C 0.453139 12 O -0.471102 13 C 0.240985 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2616.4256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1348 Y= -0.0754 Z= 0.0759 Tot= 0.1721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.8333 YY= -76.2541 ZZ= -79.3895 XY= 1.0322 XZ= -3.3632 YZ= -0.0115 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3410 YY= 2.2382 ZZ= -0.8972 XY= 1.0322 XZ= -3.3632 YZ= -0.0115 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.8786 YYY= -2.0652 ZZZ= 2.4370 XYY= -16.9139 XXY= -7.0709 XXZ= 9.1738 XZZ= -6.6374 YZZ= 0.9826 YYZ= 0.4416 XYZ= -2.4945 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2133.6063 YYYY= -1081.7467 ZZZZ= -305.8296 XXXY= 27.3438 XXXZ= -52.8836 YYYX= 11.2997 YYYZ= -3.1389 ZZZX= -0.6956 ZZZY= 0.5949 XXYY= -509.6368 XXZZ= -394.3338 YYZZ= -225.3837 XXYZ= 6.9783 YYXZ= 4.9611 ZZXY= 3.8810 N-N= 8.780355511833D+02 E-N=-3.105762135095D+03 KE= 5.751780965051D+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 -0.002820187 0.007518035 0.015439762 2 6 0.006790036 -0.007593149 -0.010920872 3 6 0.003682786 0.007182131 0.001620100 4 6 -0.017330139 0.003708995 -0.018635653 5 6 0.023062805 0.015032868 0.006497141 6 6 -0.011078923 0.021766660 0.012661554 7 6 0.002177752 -0.022143555 -0.024113899 8 6 0.014654717 -0.018950285 0.011873729 9 6 -0.005954225 0.005243773 -0.004355218 10 8 0.001968685 -0.005198918 0.015262463 11 6 0.001358525 -0.006013117 -0.010234550 12 8 -0.012509101 0.016356228 0.005221734 13 6 -0.001758522 -0.002021922 -0.006745367 14 1 0.000306981 0.004145071 -0.003700599 15 1 -0.003044727 -0.004039542 0.001344367 16 1 0.009944717 0.003627892 -0.002039646 17 1 -0.005965970 -0.003864952 0.006465739 18 1 -0.002154734 -0.007970208 0.006960678 19 1 -0.001806023 0.004173838 -0.008993555 20 1 -0.001008426 0.001329659 -0.011438423 21 1 0.002027321 -0.007254232 0.007083277 22 1 -0.008217474 -0.002346373 0.006899565 23 1 0.008202561 0.006728831 -0.003185572 24 1 -0.008735888 -0.002354406 0.004121427 25 1 0.005586335 0.007412480 -0.005241240 26 1 0.006050947 -0.006293119 0.008398094 27 1 -0.003076122 -0.011580000 0.002246419 28 1 0.002674330 0.008630288 -0.006776468 29 1 0.004234333 -0.007731432 0.010402009 30 1 -0.010285288 0.003675205 0.000950031 31 1 0.003022918 -0.001176743 -0.007067029 ------------------------------------------------------------------- Cartesian Forces: Max 0.024113899 RMS 0.009020155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036547811 RMS 0.005981722 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 --- 0.00505 0.00560 0.01164 0.01253 0.01391 Eigenvalues --- 0.01544 0.01663 0.01681 0.01959 0.02087 Eigenvalues --- 0.02502 0.02853 0.03161 0.03370 0.04051 Eigenvalues --- 0.04298 0.04675 0.05040 0.05151 0.05553 Eigenvalues --- 0.05591 0.05671 0.05793 0.06457 0.06920 Eigenvalues --- 0.07212 0.07504 0.07566 0.07591 0.07632 Eigenvalues --- 0.07670 0.07714 0.08839 0.08876 0.09647 Eigenvalues --- 0.09954 0.10070 0.10323 0.10820 0.10896 Eigenvalues --- 0.11623 0.11747 0.12865 0.14224 0.14530 Eigenvalues --- 0.14594 0.16000 0.16000 0.16000 0.19631 Eigenvalues --- 0.19875 0.22226 0.22316 0.22602 0.25000 Eigenvalues --- 0.25000 0.27077 0.28659 0.28926 0.29207 Eigenvalues --- 0.30961 0.31269 0.31562 0.31817 0.31974 Eigenvalues --- 0.32039 0.32231 0.32338 0.32362 0.32370 Eigenvalues --- 0.32373 0.32376 0.32384 0.32395 0.32406 Eigenvalues --- 0.32442 0.32469 0.32471 0.32473 0.32559 Eigenvalues --- 0.33038 0.34314 0.34331 0.42056 0.43817 Eigenvalues --- 0.45262 0.454861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.54293197D-02 EMin= 5.04773109D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.858 Iteration 1 RMS(Cart)= 0.09558271 RMS(Int)= 0.00221266 Iteration 2 RMS(Cart)= 0.00420227 RMS(Int)= 0.00026572 Iteration 3 RMS(Cart)= 0.00000733 RMS(Int)= 0.00026569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83295 0.00266 0.00000 0.00614 0.00619 2.83914 R2 2.85824 0.00453 0.00000 0.00879 0.00862 2.86686 R3 2.83158 0.01866 0.00000 0.04418 0.04412 2.87571 R4 2.06775 -0.00365 0.00000 -0.00850 -0.00850 2.05924 R5 2.85846 0.00503 0.00000 0.01001 0.00990 2.86836 R6 2.83124 0.01796 0.00000 0.04390 0.04382 2.87506 R7 2.06803 -0.00268 0.00000 -0.00624 -0.00624 2.06179 R8 2.81331 0.02009 0.00000 0.04756 0.04754 2.86084 R9 2.83217 0.01224 0.00000 0.02801 0.02801 2.86018 R10 2.87837 0.01781 0.00000 0.04946 0.04956 2.92793 R11 2.10423 -0.01055 0.00000 -0.02603 -0.02603 2.07821 R12 2.10147 -0.00849 0.00000 -0.02085 -0.02085 2.08062 R13 2.87321 0.01819 0.00000 0.05094 0.05101 2.92422 R14 2.10230 -0.01045 0.00000 -0.02570 -0.02570 2.07660 R15 2.10186 -0.00896 0.00000 -0.02203 -0.02203 2.07983 R16 2.89898 0.01355 0.00000 0.03885 0.03896 2.93794 R17 2.10172 -0.01110 0.00000 -0.02727 -0.02727 2.07445 R18 2.09832 -0.00948 0.00000 -0.02316 -0.02316 2.07516 R19 2.87841 0.01992 0.00000 0.05418 0.05426 2.93267 R20 2.10107 -0.01032 0.00000 -0.02533 -0.02533 2.07574 R21 2.09987 -0.01025 0.00000 -0.02512 -0.02512 2.07475 R22 2.10161 -0.00896 0.00000 -0.02200 -0.02200 2.07960 R23 2.10166 -0.01030 0.00000 -0.02532 -0.02532 2.07634 R24 2.68852 0.01330 0.00000 0.02558 0.02558 2.71410 R25 2.11179 -0.01203 0.00000 -0.03003 -0.03003 2.08176 R26 2.64715 0.01070 0.00000 0.01911 0.01911 2.66627 R27 2.64973 0.00789 0.00000 0.01415 0.01415 2.66388 R28 2.10772 -0.01140 0.00000 -0.02829 -0.02829 2.07943 R29 2.10892 -0.01035 0.00000 -0.02572 -0.02572 2.08320 R30 2.66674 0.00893 0.00000 0.01653 0.01653 2.68327 R31 2.10042 -0.01220 0.00000 -0.02992 -0.02992 2.07050 R32 2.09990 -0.01002 0.00000 -0.02456 -0.02456 2.07534 R33 2.09994 -0.00668 0.00000 -0.01638 -0.01638 2.08357 A1 2.04319 -0.00145 0.00000 -0.00351 -0.00354 2.03965 A2 2.09498 -0.00024 0.00000 -0.01084 -0.01085 2.08413 A3 1.88384 0.00044 0.00000 0.00446 0.00442 1.88826 A4 2.13367 -0.00110 0.00000 -0.01069 -0.01078 2.12288 A5 2.03769 0.00128 0.00000 0.01293 0.01301 2.05069 A6 2.04446 -0.00112 0.00000 -0.00445 -0.00442 2.04004 A7 2.09325 -0.00040 0.00000 -0.01076 -0.01080 2.08245 A8 1.89322 0.00067 0.00000 0.00494 0.00490 1.89812 A9 2.13438 -0.00122 0.00000 -0.01228 -0.01233 2.12205 A10 2.03295 0.00121 0.00000 0.01427 0.01431 2.04726 A11 1.91224 0.00153 0.00000 0.00293 0.00284 1.91508 A12 2.11698 -0.00162 0.00000 -0.01645 -0.01641 2.10056 A13 2.11270 -0.00135 0.00000 -0.00727 -0.00732 2.10538 A14 1.90226 0.00192 0.00000 0.00555 0.00553 1.90779 A15 2.12189 -0.00020 0.00000 0.00868 0.00869 2.13059 A16 1.85770 0.00116 0.00000 0.00393 0.00387 1.86157 A17 1.91265 -0.00058 0.00000 -0.00169 -0.00172 1.91093 A18 1.94070 0.00023 0.00000 0.00471 0.00467 1.94537 A19 1.93384 0.00034 0.00000 0.00404 0.00408 1.93792 A20 1.93533 0.00053 0.00000 0.00851 0.00845 1.94378 A21 1.88411 -0.00164 0.00000 -0.01899 -0.01897 1.86513 A22 1.87137 -0.00136 0.00000 -0.00554 -0.00557 1.86579 A23 1.91970 0.00022 0.00000 0.00008 0.00006 1.91977 A24 1.93257 0.00097 0.00000 0.00777 0.00782 1.94039 A25 1.92844 0.00175 0.00000 0.01224 0.01227 1.94071 A26 1.93172 0.00069 0.00000 0.00581 0.00580 1.93751 A27 1.88058 -0.00219 0.00000 -0.01984 -0.01984 1.86074 A28 1.89211 -0.00249 0.00000 -0.00789 -0.00771 1.88440 A29 1.92842 0.00257 0.00000 0.01778 0.01775 1.94617 A30 1.92973 0.00057 0.00000 0.00200 0.00193 1.93166 A31 1.91068 -0.00063 0.00000 -0.00764 -0.00768 1.90299 A32 1.91876 0.00209 0.00000 0.01287 0.01287 1.93163 A33 1.88424 -0.00206 0.00000 -0.01695 -0.01691 1.86732 A34 1.89585 -0.00502 0.00000 -0.01575 -0.01560 1.88025 A35 1.92152 0.00242 0.00000 0.01378 0.01374 1.93526 A36 1.92384 0.00164 0.00000 0.00516 0.00518 1.92902 A37 1.92227 0.00237 0.00000 0.01497 0.01496 1.93722 A38 1.92495 0.00174 0.00000 0.00445 0.00444 1.92938 A39 1.87559 -0.00302 0.00000 -0.02216 -0.02214 1.85344 A40 1.86944 0.00185 0.00000 0.00334 0.00325 1.87268 A41 1.93380 -0.00011 0.00000 0.00352 0.00356 1.93736 A42 1.91898 -0.00080 0.00000 -0.00149 -0.00158 1.91740 A43 1.93218 -0.00028 0.00000 0.00366 0.00359 1.93577 A44 1.92855 0.00093 0.00000 0.01090 0.01100 1.93954 A45 1.88143 -0.00156 0.00000 -0.01949 -0.01949 1.86193 A46 1.85615 0.00144 0.00000 0.00418 0.00399 1.86013 A47 1.89704 -0.00008 0.00000 0.00768 0.00729 1.90433 A48 1.92702 -0.00174 0.00000 -0.01509 -0.01509 1.91194 A49 1.93562 0.00293 0.00000 0.02805 0.02790 1.96352 A50 1.94111 -0.00058 0.00000 -0.00441 -0.00434 1.93677 A51 1.90612 -0.00188 0.00000 -0.01950 -0.01945 1.88668 A52 1.99435 0.00458 0.00000 0.01428 0.01428 2.00862 A53 1.87585 0.03655 0.00000 0.13399 0.13293 2.00878 A54 1.97286 -0.00923 0.00000 -0.02863 -0.02999 1.94287 A55 1.83534 -0.00519 0.00000 -0.00606 -0.00686 1.82849 A56 1.83765 -0.00620 0.00000 -0.01146 -0.01258 1.82507 A57 1.96692 -0.01026 0.00000 -0.03515 -0.03666 1.93026 A58 1.97572 -0.00354 0.00000 -0.04383 -0.04523 1.93049 A59 1.99477 -0.00092 0.00000 -0.00287 -0.00287 1.99190 A60 1.82279 0.00780 0.00000 0.03664 0.03624 1.85903 A61 1.92667 0.00465 0.00000 0.02157 0.02125 1.94792 A62 1.92413 0.00344 0.00000 0.01526 0.01500 1.93913 A63 1.93472 -0.00484 0.00000 -0.02098 -0.02144 1.91328 A64 1.93142 -0.00543 0.00000 -0.02545 -0.02578 1.90564 A65 1.92215 -0.00491 0.00000 -0.02371 -0.02391 1.89823 D1 -2.91700 0.00308 0.00000 0.01631 0.01615 -2.90085 D2 -0.28421 0.00279 0.00000 0.01853 0.01847 -0.26575 D3 -0.27187 0.00254 0.00000 0.01701 0.01695 -0.25491 D4 2.36092 0.00224 0.00000 0.01922 0.01927 2.38019 D5 0.06517 -0.00059 0.00000 -0.00396 -0.00396 0.06121 D6 2.68376 -0.00107 0.00000 -0.00926 -0.00919 2.67456 D7 -2.37455 -0.00203 0.00000 -0.01892 -0.01886 -2.39341 D8 0.24403 -0.00250 0.00000 -0.02423 -0.02409 0.21994 D9 -1.14125 0.00026 0.00000 0.00973 0.00986 -1.13139 D10 0.96783 0.00101 0.00000 0.01835 0.01841 0.98624 D11 3.04579 -0.00151 0.00000 -0.00456 -0.00447 3.04132 D12 -0.00331 0.00092 0.00000 0.01230 0.01236 0.00904 D13 2.10576 0.00167 0.00000 0.02091 0.02091 2.12667 D14 -2.09945 -0.00085 0.00000 -0.00199 -0.00198 -2.10144 D15 2.48034 0.00119 0.00000 0.01572 0.01582 2.49617 D16 -1.69376 0.00194 0.00000 0.02434 0.02438 -1.66939 D17 0.38420 -0.00058 0.00000 0.00143 0.00149 0.38569 D18 2.67169 -0.00065 0.00000 0.00056 0.00056 2.67225 D19 0.07811 -0.00133 0.00000 -0.01451 -0.01453 0.06358 D20 0.22638 -0.00213 0.00000 -0.01544 -0.01536 0.21102 D21 -2.36719 -0.00281 0.00000 -0.03052 -0.03045 -2.39765 D22 -1.13808 0.00031 0.00000 0.00957 0.00964 -1.12844 D23 3.04753 -0.00111 0.00000 -0.00192 -0.00185 3.04567 D24 0.97092 0.00086 0.00000 0.01775 0.01781 0.98873 D25 0.00373 0.00073 0.00000 0.01131 0.01126 0.01499 D26 -2.09385 -0.00068 0.00000 -0.00018 -0.00023 -2.09408 D27 2.11273 0.00128 0.00000 0.01949 0.01943 2.13216 D28 2.49464 0.00103 0.00000 0.01456 0.01461 2.50925 D29 0.39707 -0.00038 0.00000 0.00308 0.00312 0.40018 D30 -1.67954 0.00158 0.00000 0.02274 0.02278 -1.65677 D31 -0.09942 -0.00019 0.00000 -0.00646 -0.00650 -0.10591 D32 1.99265 0.00058 0.00000 -0.00028 -0.00031 1.99234 D33 -2.20898 -0.00169 0.00000 -0.02200 -0.02203 -2.23100 D34 1.04190 -0.00056 0.00000 -0.00733 -0.00737 1.03453 D35 3.13397 0.00020 0.00000 -0.00116 -0.00119 3.13278 D36 -1.06766 -0.00206 0.00000 -0.02287 -0.02290 -1.09056 D37 -2.71626 0.00079 0.00000 0.00774 0.00775 -2.70852 D38 -0.62420 0.00155 0.00000 0.01392 0.01393 -0.61027 D39 1.45736 -0.00072 0.00000 -0.00779 -0.00778 1.44958 D40 1.01038 0.00101 0.00000 0.01100 0.01095 1.02134 D41 -1.07454 -0.00320 0.00000 -0.02848 -0.02850 -1.10304 D42 3.11821 0.00021 0.00000 -0.00027 -0.00028 3.11792 D43 -0.12635 0.00117 0.00000 0.01127 0.01135 -0.11500 D44 -2.21128 -0.00304 0.00000 -0.02820 -0.02810 -2.23938 D45 1.98147 0.00036 0.00000 0.00001 0.00012 1.98158 D46 -2.71651 0.00090 0.00000 0.00206 0.00198 -2.71452 D47 1.48176 -0.00330 0.00000 -0.03742 -0.03747 1.44429 D48 -0.60868 0.00010 0.00000 -0.00921 -0.00925 -0.61793 D49 0.09680 0.00032 0.00000 0.01294 0.01287 0.10967 D50 -2.00935 -0.00092 0.00000 -0.00397 -0.00399 -2.01334 D51 2.20766 0.00029 0.00000 0.01163 0.01163 2.21929 D52 -1.98147 0.00014 0.00000 0.01040 0.01035 -1.97113 D53 2.19556 -0.00110 0.00000 -0.00651 -0.00651 2.18905 D54 0.12939 0.00011 0.00000 0.00909 0.00910 0.13849 D55 2.20980 0.00162 0.00000 0.02599 0.02596 2.23576 D56 0.10365 0.00038 0.00000 0.00909 0.00911 0.11275 D57 -1.96252 0.00159 0.00000 0.02469 0.02472 -1.93780 D58 -0.08207 0.00026 0.00000 -0.00350 -0.00341 -0.08548 D59 2.01171 -0.00052 0.00000 -0.00712 -0.00707 2.00464 D60 -2.18656 -0.00107 0.00000 -0.01554 -0.01551 -2.20207 D61 2.00994 0.00069 0.00000 0.00023 0.00027 2.01021 D62 -2.17947 -0.00009 0.00000 -0.00339 -0.00339 -2.18286 D63 -0.09456 -0.00064 0.00000 -0.01181 -0.01182 -0.10638 D64 -2.19161 -0.00047 0.00000 -0.01291 -0.01286 -2.20447 D65 -0.09783 -0.00125 0.00000 -0.01653 -0.01652 -0.11435 D66 1.98708 -0.00180 0.00000 -0.02496 -0.02496 1.96213 D67 0.12853 -0.00107 0.00000 -0.00526 -0.00527 0.12326 D68 2.18812 0.00125 0.00000 0.02141 0.02152 2.20965 D69 -1.97020 0.00048 0.00000 0.01294 0.01297 -1.95723 D70 -1.97630 -0.00231 0.00000 -0.01754 -0.01760 -1.99390 D71 0.08329 0.00001 0.00000 0.00914 0.00919 0.09249 D72 2.20815 -0.00076 0.00000 0.00066 0.00064 2.20879 D73 2.23982 -0.00066 0.00000 0.00007 0.00005 2.23987 D74 -1.98378 0.00166 0.00000 0.02675 0.02685 -1.95693 D75 0.14109 0.00088 0.00000 0.01827 0.01829 0.15938 D76 -0.05795 -0.00085 0.00000 -0.01580 -0.01571 -0.07366 D77 -2.16805 -0.00171 0.00000 -0.02432 -0.02424 -2.19229 D78 2.03207 -0.00017 0.00000 -0.00939 -0.00929 2.02278 D79 2.04774 0.00041 0.00000 0.00037 0.00038 2.04813 D80 -0.06236 -0.00044 0.00000 -0.00815 -0.00814 -0.07050 D81 -2.14542 0.00110 0.00000 0.00678 0.00681 -2.13862 D82 -2.16813 -0.00076 0.00000 -0.01492 -0.01492 -2.18305 D83 2.00495 -0.00162 0.00000 -0.02344 -0.02344 1.98150 D84 -0.07812 -0.00008 0.00000 -0.00851 -0.00850 -0.08661 D85 -2.85029 0.00218 0.00000 0.01621 0.01633 -2.83396 D86 1.39834 -0.00118 0.00000 -0.00941 -0.00961 1.38872 D87 -0.74688 -0.00111 0.00000 -0.00916 -0.00907 -0.75595 D88 1.23152 0.00307 0.00000 0.02839 0.02747 1.25899 D89 -0.78855 -0.00705 0.00000 -0.02534 -0.02496 -0.81351 D90 -2.95217 0.00664 0.00000 0.05111 0.05165 -2.90053 D91 1.17041 0.00309 0.00000 0.03114 0.03015 1.20056 D92 -3.00517 0.00754 0.00000 0.05949 0.05962 -2.94556 D93 -0.84359 -0.00738 0.00000 -0.02432 -0.02345 -0.86704 D94 -3.11053 -0.00045 0.00000 -0.00274 -0.00285 -3.11338 D95 -1.03014 0.00063 0.00000 0.00423 0.00446 -1.02568 D96 1.09742 -0.00016 0.00000 -0.00104 -0.00116 1.09627 Item Value Threshold Converged? Maximum Force 0.036548 0.000450 NO RMS Force 0.005982 0.000300 NO Maximum Displacement 0.600555 0.001800 NO RMS Displacement 0.094104 0.001200 NO Predicted change in Energy=-1.360564D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.491110 -5.387546 3.037278 2 6 0 7.999603 -4.177261 2.306610 3 6 0 6.564353 -4.628745 2.106223 4 6 0 6.188902 -5.506951 0.931632 5 6 0 7.996337 -2.861095 3.069770 6 6 0 6.516786 -2.513210 3.360363 7 6 0 7.029423 -6.802303 1.058947 8 6 0 7.787102 -6.742976 2.412020 9 6 0 5.626886 -3.573729 2.652946 10 8 0 4.692754 -4.194222 3.550262 11 6 0 3.537576 -3.434202 3.830707 12 8 0 2.612520 -3.339396 2.771254 13 6 0 1.953560 -4.559341 2.465164 14 1 0 7.371506 -5.348134 4.119683 15 1 0 8.751931 -4.301339 1.526223 16 1 0 5.112572 -5.729509 0.969202 17 1 0 6.376834 -4.999354 -0.027152 18 1 0 8.478166 -2.077209 2.469000 19 1 0 8.573545 -2.941445 4.003413 20 1 0 6.303875 -2.528017 4.437169 21 1 0 6.277794 -1.503848 2.999873 22 1 0 7.730788 -6.898084 0.219021 23 1 0 6.381032 -7.687398 1.018902 24 1 0 8.868682 -6.880828 2.262916 25 1 0 7.456917 -7.545190 3.086324 26 1 0 5.057659 -3.121799 1.825115 27 1 0 3.793298 -2.390826 4.069081 28 1 0 3.079620 -3.930283 4.702155 29 1 0 1.293700 -4.352198 1.615367 30 1 0 2.668095 -5.347893 2.193644 31 1 0 1.347676 -4.908068 3.317787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502409 0.000000 3 C 1.517077 1.517872 0.000000 4 C 2.478659 2.633872 1.513894 0.000000 5 C 2.576677 1.521419 2.470543 3.852143 0.000000 6 C 3.052130 2.465401 2.459800 3.868944 1.547429 7 C 2.475578 3.064108 2.457118 1.549394 4.528957 8 C 1.521758 2.576657 2.461422 2.504706 3.942767 9 C 2.629253 2.472647 1.513542 2.648798 2.509160 10 O 3.085121 3.533017 2.403528 3.289216 3.594685 11 C 4.480571 4.773332 3.682684 4.441898 4.559389 12 O 5.297766 5.471616 4.209712 4.568699 5.413259 13 C 5.628294 6.060178 4.625264 4.603022 6.305929 14 H 1.089705 2.247817 2.285396 3.404033 2.770937 15 H 2.247844 1.091053 2.286720 2.894159 2.242267 16 H 3.170381 3.540209 2.147595 1.099741 4.577803 17 H 3.283754 2.958997 2.173431 1.101018 4.097056 18 H 3.500793 2.160002 3.210081 4.400836 1.098891 19 H 2.844028 2.176187 3.237771 4.658775 1.100598 20 H 3.397959 3.183517 3.148685 4.601745 2.201170 21 H 4.068986 3.254593 3.262776 4.506702 2.190981 22 H 3.206516 3.439937 3.173641 2.195559 4.949198 23 H 3.255063 4.074190 3.251343 2.190634 5.487118 24 H 2.174220 2.840156 3.225889 3.292579 4.191688 25 H 2.158472 3.499344 3.203580 3.225676 4.715081 26 H 3.539016 3.162416 2.149427 2.786929 3.202025 27 H 4.870191 4.898025 4.066920 5.029188 4.345723 28 H 4.935248 5.477761 4.401145 5.135208 5.289797 29 H 6.442179 6.743705 5.300680 5.075820 7.018833 30 H 4.896403 5.459681 3.963035 3.743536 5.944907 31 H 6.168498 6.767917 5.362801 5.430458 6.961056 6 7 8 9 10 6 C 0.000000 7 C 4.894449 0.000000 8 C 4.517076 1.551903 0.000000 9 C 1.554690 3.864147 3.843007 0.000000 10 O 2.487762 4.297529 4.167341 1.436242 0.000000 11 C 3.153593 5.587464 5.569482 2.402459 1.410927 12 O 4.033972 5.867943 6.204007 3.025775 2.380116 13 C 5.080459 5.724745 6.229069 3.807889 2.968827 14 H 3.056780 3.405838 2.243750 2.888516 2.971778 15 H 3.399609 3.072491 2.770762 3.400709 4.537084 16 H 4.246651 2.198467 3.203427 2.783325 3.032363 17 H 4.204255 2.203658 3.313402 3.126941 4.035128 18 H 2.198097 5.139418 4.717011 3.225399 4.469923 19 H 2.197079 5.095137 4.195553 3.302475 4.103089 20 H 1.097753 5.496210 4.905819 2.176069 2.481643 21 H 1.098127 5.692606 5.483798 2.197372 3.170708 22 H 5.528919 1.098437 2.199199 4.626200 5.257156 23 H 5.680941 1.097910 2.193113 4.490113 4.632532 24 H 5.080540 2.199678 1.100478 4.647394 5.129668 25 H 5.126379 2.201111 1.098752 4.394239 4.368619 26 H 2.203729 4.245112 4.572443 1.101620 2.063826 27 H 2.816850 6.244560 6.134943 2.601296 2.080968 28 H 3.952546 6.092816 5.942755 3.288610 1.999680 29 H 5.805818 6.261879 6.965252 4.523173 3.914376 30 H 4.920273 4.735401 5.310195 3.480383 2.696407 31 H 5.697093 6.400995 6.756738 4.531459 3.428289 11 12 13 14 15 11 C 0.000000 12 O 1.409666 0.000000 13 C 2.374816 1.419924 0.000000 14 H 4.294841 5.338655 5.719595 0.000000 15 H 5.766461 6.337808 6.867752 3.118876 0.000000 16 H 3.992150 3.900037 3.685994 3.895350 3.949035 17 H 5.039263 4.975601 5.096137 4.278698 2.922548 18 H 5.301425 6.007518 6.980793 3.827322 2.431158 19 H 5.062966 6.100034 6.986272 2.692688 2.831537 20 H 2.973445 4.130340 5.190406 3.032110 4.196577 21 H 3.453310 4.105574 5.321743 4.150748 4.014842 22 H 6.528843 6.736084 6.625047 4.212670 3.081330 23 H 5.837908 6.014777 5.610609 4.008496 4.164604 24 H 6.538952 7.206922 7.297200 2.835185 2.685165 25 H 5.728487 6.423096 6.291906 2.429441 3.825382 26 H 2.535873 2.630824 3.480175 3.946580 3.889511 27 H 1.100386 1.994587 3.264911 4.642391 5.891029 28 H 1.102380 2.072610 2.582219 4.557396 6.511477 29 H 3.284118 2.025124 1.095664 6.648549 7.458937 30 H 2.664242 2.090641 1.098225 5.082489 6.209170 31 H 2.689057 2.087884 1.102576 6.092883 7.642043 16 17 18 19 20 16 H 0.000000 17 H 1.767543 0.000000 18 H 5.188054 4.380103 0.000000 19 H 5.381270 5.030506 1.763640 0.000000 20 H 4.867807 5.103233 2.967231 2.347439 0.000000 21 H 4.830898 4.625068 2.334996 2.888642 1.765056 22 H 2.963679 2.344988 5.372319 5.539572 6.239097 23 H 2.333407 2.884411 6.162384 6.019841 6.189484 24 H 4.136133 3.872165 4.823870 4.316848 5.500234 25 H 3.643468 4.164325 5.596682 4.825182 5.322247 26 H 2.745133 2.948954 3.633954 4.139924 2.954396 27 H 4.743051 5.500745 4.960503 4.812302 2.541122 28 H 4.615739 5.863521 6.129042 5.625767 3.525959 29 H 4.110754 5.380979 7.584248 7.790323 6.032583 30 H 2.760500 4.336838 6.673089 6.628771 5.118984 31 H 4.512767 6.040645 7.718684 7.520032 5.610843 21 22 23 24 25 21 H 0.000000 22 H 6.240362 0.000000 23 H 6.493935 1.756321 0.000000 24 H 6.013961 2.339360 2.895950 0.000000 25 H 6.155942 2.952148 2.334949 1.764217 0.000000 26 H 2.342339 4.897498 4.821410 5.370835 5.187820 27 H 2.846516 7.116330 6.637291 7.012979 6.399639 28 H 4.360466 7.109128 6.211408 6.940378 5.902473 29 H 5.905180 7.061687 6.112306 8.012094 7.095362 30 H 5.334474 5.650937 4.543040 6.387642 5.343951 31 H 5.999654 7.369304 6.192272 7.846660 6.658140 26 27 28 29 30 26 H 0.000000 27 H 2.677370 0.000000 28 H 3.583803 1.811091 0.000000 29 H 3.965509 4.014435 3.591070 0.000000 30 H 3.286537 3.677987 2.910601 1.792979 0.000000 31 H 4.379818 3.589153 2.423256 1.791687 1.789036 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 1.839077 0.040302 0.855489 2 6 0 2.057381 0.911184 -0.349144 3 6 0 0.899271 -0.069816 -0.330328 4 6 0 1.036247 -1.437117 -0.965623 5 6 0 1.501196 2.325855 -0.285278 6 6 0 -0.038989 2.200484 -0.203747 7 6 0 2.208315 -2.147358 -0.242826 8 6 0 2.656042 -1.241117 0.934744 9 6 0 -0.405916 0.696385 -0.345568 10 8 0 -1.237593 0.229857 0.728423 11 6 0 -2.604773 0.558633 0.612483 12 8 0 -3.309309 -0.154820 -0.378361 13 6 0 -3.481404 -1.534163 -0.088569 14 1 0 1.523760 0.494807 1.794349 15 1 0 2.935612 0.746567 -0.975250 16 1 0 0.097672 -1.996141 -0.839129 17 1 0 1.219545 -1.361567 -2.048644 18 1 0 1.807183 2.890509 -1.176960 19 1 0 1.899348 2.870715 0.584158 20 1 0 -0.423008 2.573855 0.754473 21 1 0 -0.518609 2.792772 -0.994343 22 1 0 3.040608 -2.332714 -0.935282 23 1 0 1.892629 -3.131736 0.126968 24 1 0 3.733748 -1.025995 0.877076 25 1 0 2.484142 -1.734177 1.901490 26 1 0 -0.933410 0.507007 -1.293962 27 1 0 -2.740233 1.616360 0.340981 28 1 0 -3.027828 0.356892 1.610264 29 1 0 -4.011662 -1.968230 -0.943490 30 1 0 -2.517215 -2.042856 0.044353 31 1 0 -4.085754 -1.675993 0.822649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2089952 0.5622218 0.4338168 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 864.2510275493 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) = -580.428246384 A.U. after 12 cycles Convg = 0.4407D-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 -0.001442532 -0.000370403 0.002403528 2 6 0.000694093 0.000199931 -0.002238336 3 6 0.001614082 0.002590949 -0.000084652 4 6 -0.004057277 0.000847092 -0.004328761 5 6 0.005776433 0.003053938 0.001929390 6 6 -0.003317422 0.003806558 0.002491722 7 6 0.000929961 -0.003770005 -0.005010492 8 6 0.003755675 -0.004201336 0.003424927 9 6 -0.001023696 0.001182372 -0.001926163 10 8 -0.006492926 -0.000585791 0.000191292 11 6 0.000480541 -0.000180791 0.000375078 12 8 0.004183996 0.000559884 0.000557183 13 6 0.000306131 -0.000191768 -0.000502771 14 1 -0.000000602 0.001950934 -0.001216616 15 1 -0.001415796 -0.002017943 0.000455513 16 1 0.002266735 0.000549891 0.000410205 17 1 -0.001743016 -0.001143450 0.001581062 18 1 -0.001423720 -0.001690627 0.001130135 19 1 -0.000296087 0.001325924 -0.002409967 20 1 0.000102468 -0.000544645 -0.002205066 21 1 0.000323473 -0.001944414 0.001909556 22 1 -0.001487386 0.000404000 0.002088108 23 1 0.001862647 0.001532028 -0.000663114 24 1 -0.002180324 -0.001021070 0.001161908 25 1 0.000458043 0.001797602 -0.001426422 26 1 0.001608886 -0.000841559 0.001548580 27 1 -0.000649041 -0.002110285 0.000654360 28 1 0.000817852 0.001692819 -0.001144891 29 1 0.001142625 -0.001399185 0.001910787 30 1 -0.001357629 0.000544814 0.000070751 31 1 0.000563810 -0.000025464 -0.001136836 ------------------------------------------------------------------- Cartesian Forces: Max 0.006492926 RMS 0.002050018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006333985 RMS 0.001262868 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= -1.13D-02 DEPred=-1.36D-02 R= 8.32D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9980D-01 Trust test= 8.32D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.00562 0.01165 0.01251 0.01391 Eigenvalues --- 0.01544 0.01669 0.01694 0.01942 0.02063 Eigenvalues --- 0.02483 0.02849 0.03158 0.03344 0.04027 Eigenvalues --- 0.04241 0.04655 0.05002 0.05121 0.05531 Eigenvalues --- 0.05568 0.05643 0.05716 0.06485 0.06923 Eigenvalues --- 0.07218 0.07579 0.07592 0.07601 0.07624 Eigenvalues --- 0.07639 0.07702 0.07773 0.08949 0.09717 Eigenvalues --- 0.09908 0.10124 0.10138 0.10627 0.10861 Eigenvalues --- 0.11619 0.12671 0.13019 0.14650 0.14682 Eigenvalues --- 0.14717 0.15973 0.16000 0.16006 0.19643 Eigenvalues --- 0.19889 0.22212 0.22550 0.24580 0.24916 Eigenvalues --- 0.25414 0.27801 0.28602 0.28965 0.29218 Eigenvalues --- 0.30857 0.31426 0.31575 0.31636 0.31869 Eigenvalues --- 0.31998 0.32076 0.32247 0.32344 0.32366 Eigenvalues --- 0.32371 0.32375 0.32381 0.32399 0.32434 Eigenvalues --- 0.32453 0.32464 0.32470 0.32537 0.32668 Eigenvalues --- 0.33208 0.34320 0.34328 0.41988 0.43817 Eigenvalues --- 0.45339 0.473981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.42175882D-03 EMin= 5.04601564D-03 Quartic linear search produced a step of 0.08528. Iteration 1 RMS(Cart)= 0.05189691 RMS(Int)= 0.00093049 Iteration 2 RMS(Cart)= 0.00158868 RMS(Int)= 0.00012421 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00012421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83914 0.00071 0.00053 0.00578 0.00646 2.84560 R2 2.86686 0.00056 0.00074 -0.00127 -0.00062 2.86623 R3 2.87571 0.00308 0.00376 0.00825 0.01196 2.88767 R4 2.05924 -0.00114 -0.00073 -0.00332 -0.00404 2.05520 R5 2.86836 0.00024 0.00084 -0.00417 -0.00347 2.86489 R6 2.87506 0.00357 0.00374 0.01067 0.01435 2.88941 R7 2.06179 -0.00107 -0.00053 -0.00319 -0.00372 2.05807 R8 2.86084 0.00323 0.00405 0.00887 0.01295 2.87379 R9 2.86018 0.00043 0.00239 -0.00116 0.00125 2.86143 R10 2.92793 0.00313 0.00423 0.01110 0.01537 2.94330 R11 2.07821 -0.00232 -0.00222 -0.00700 -0.00922 2.06899 R12 2.08062 -0.00220 -0.00178 -0.00673 -0.00851 2.07212 R13 2.92422 0.00327 0.00435 0.01309 0.01745 2.94167 R14 2.07660 -0.00245 -0.00219 -0.00741 -0.00960 2.06700 R15 2.07983 -0.00230 -0.00188 -0.00701 -0.00889 2.07094 R16 2.93794 0.00121 0.00332 0.00508 0.00846 2.94640 R17 2.07445 -0.00218 -0.00233 -0.00647 -0.00879 2.06566 R18 2.07516 -0.00248 -0.00198 -0.00754 -0.00952 2.06564 R19 2.93267 0.00365 0.00463 0.01234 0.01698 2.94965 R20 2.07574 -0.00258 -0.00216 -0.00786 -0.01002 2.06573 R21 2.07475 -0.00231 -0.00214 -0.00695 -0.00909 2.06566 R22 2.07960 -0.00217 -0.00188 -0.00659 -0.00847 2.07113 R23 2.07634 -0.00232 -0.00216 -0.00700 -0.00916 2.06718 R24 2.71410 0.00198 0.00218 0.00437 0.00655 2.72066 R25 2.08176 -0.00234 -0.00256 -0.00706 -0.00962 2.07214 R26 2.66627 -0.00494 0.00163 -0.01220 -0.01057 2.65569 R27 2.66388 -0.00388 0.00121 -0.00960 -0.00839 2.65550 R28 2.07943 -0.00201 -0.00241 -0.00595 -0.00837 2.07106 R29 2.08320 -0.00201 -0.00219 -0.00603 -0.00823 2.07497 R30 2.68327 0.00055 0.00141 0.00090 0.00231 2.68558 R31 2.07050 -0.00243 -0.00255 -0.00722 -0.00977 2.06073 R32 2.07534 -0.00129 -0.00209 -0.00359 -0.00568 2.06966 R33 2.08357 -0.00118 -0.00140 -0.00346 -0.00485 2.07871 A1 2.03965 -0.00013 -0.00030 0.00318 0.00285 2.04250 A2 2.08413 -0.00038 -0.00093 -0.00871 -0.00973 2.07440 A3 1.88826 0.00039 0.00038 0.00393 0.00424 1.89251 A4 2.12288 -0.00055 -0.00092 -0.01064 -0.01166 2.11122 A5 2.05069 0.00049 0.00111 0.00835 0.00961 2.06031 A6 2.04004 -0.00066 -0.00038 -0.00519 -0.00549 2.03455 A7 2.08245 -0.00027 -0.00092 -0.00619 -0.00720 2.07525 A8 1.89812 0.00022 0.00042 0.00167 0.00194 1.90006 A9 2.12205 -0.00074 -0.00105 -0.01181 -0.01288 2.10917 A10 2.04726 0.00088 0.00122 0.01330 0.01462 2.06189 A11 1.91508 0.00055 0.00024 0.00094 0.00097 1.91605 A12 2.10056 -0.00085 -0.00140 -0.01522 -0.01669 2.08387 A13 2.10538 -0.00008 -0.00062 -0.00029 -0.00105 2.10433 A14 1.90779 0.00022 0.00047 0.00278 0.00311 1.91090 A15 2.13059 0.00001 0.00074 0.00545 0.00636 2.13695 A16 1.86157 -0.00042 0.00033 -0.00431 -0.00441 1.85716 A17 1.91093 0.00007 -0.00015 -0.00120 -0.00122 1.90971 A18 1.94537 0.00019 0.00040 0.00348 0.00401 1.94938 A19 1.93792 0.00008 0.00035 0.00202 0.00248 1.94041 A20 1.94378 0.00045 0.00072 0.00377 0.00462 1.94840 A21 1.86513 -0.00034 -0.00162 -0.00364 -0.00533 1.85980 A22 1.86579 -0.00085 -0.00048 -0.00631 -0.00735 1.85845 A23 1.91977 0.00046 0.00001 0.00467 0.00477 1.92454 A24 1.94039 0.00033 0.00067 0.00252 0.00344 1.94383 A25 1.94071 0.00027 0.00105 0.00204 0.00329 1.94400 A26 1.93751 0.00028 0.00049 0.00151 0.00215 1.93966 A27 1.86074 -0.00046 -0.00169 -0.00414 -0.00593 1.85481 A28 1.88440 -0.00053 -0.00066 -0.00282 -0.00391 1.88049 A29 1.94617 0.00046 0.00151 0.00430 0.00594 1.95211 A30 1.93166 0.00017 0.00016 0.00125 0.00153 1.93320 A31 1.90299 -0.00004 -0.00066 -0.00080 -0.00139 1.90160 A32 1.93163 0.00023 0.00110 0.00072 0.00204 1.93367 A33 1.86732 -0.00028 -0.00144 -0.00259 -0.00411 1.86322 A34 1.88025 -0.00018 -0.00133 -0.00089 -0.00265 1.87760 A35 1.93526 0.00029 0.00117 0.00454 0.00580 1.94106 A36 1.92902 -0.00002 0.00044 -0.00171 -0.00111 1.92791 A37 1.93722 0.00025 0.00128 0.00315 0.00455 1.94177 A38 1.92938 -0.00012 0.00038 -0.00237 -0.00187 1.92751 A39 1.85344 -0.00022 -0.00189 -0.00269 -0.00464 1.84880 A40 1.87268 -0.00039 0.00028 -0.00517 -0.00543 1.86726 A41 1.93736 0.00027 0.00030 0.00375 0.00425 1.94162 A42 1.91740 0.00018 -0.00013 0.00208 0.00207 1.91947 A43 1.93577 0.00013 0.00031 0.00267 0.00310 1.93887 A44 1.93954 0.00026 0.00094 0.00195 0.00309 1.94263 A45 1.86193 -0.00042 -0.00166 -0.00505 -0.00680 1.85513 A46 1.86013 0.00090 0.00034 -0.00099 -0.00107 1.85907 A47 1.90433 -0.00057 0.00062 -0.00015 0.00057 1.90490 A48 1.91194 -0.00022 -0.00129 -0.00071 -0.00189 1.91005 A49 1.96352 0.00029 0.00238 0.00594 0.00837 1.97189 A50 1.93677 -0.00032 -0.00037 -0.00064 -0.00085 1.93592 A51 1.88668 -0.00010 -0.00166 -0.00348 -0.00521 1.88146 A52 2.00862 -0.00357 0.00122 -0.01568 -0.01447 1.99416 A53 2.00878 -0.00633 0.01134 -0.03392 -0.02264 1.98614 A54 1.94287 0.00181 -0.00256 0.00977 0.00712 1.94999 A55 1.82849 0.00176 -0.00058 0.00829 0.00765 1.83614 A56 1.82507 0.00194 -0.00107 0.00981 0.00866 1.83373 A57 1.93026 0.00187 -0.00313 0.01020 0.00696 1.93723 A58 1.93049 -0.00106 -0.00386 -0.00405 -0.00806 1.92243 A59 1.99190 -0.00370 -0.00024 -0.01578 -0.01603 1.97588 A60 1.85903 0.00125 0.00309 0.00749 0.01052 1.86955 A61 1.94792 0.00065 0.00181 0.00363 0.00540 1.95332 A62 1.93913 0.00030 0.00128 0.00147 0.00271 1.94184 A63 1.91328 -0.00087 -0.00183 -0.00502 -0.00692 1.90636 A64 1.90564 -0.00072 -0.00220 -0.00391 -0.00616 1.89949 A65 1.89823 -0.00062 -0.00204 -0.00375 -0.00581 1.89242 D1 -2.90085 0.00110 0.00138 0.00642 0.00745 -2.89340 D2 -0.26575 0.00126 0.00157 0.01427 0.01569 -0.25006 D3 -0.25491 0.00121 0.00145 0.01485 0.01608 -0.23883 D4 2.38019 0.00136 0.00164 0.02270 0.02431 2.40451 D5 0.06121 0.00001 -0.00034 -0.00182 -0.00218 0.05903 D6 2.67456 -0.00045 -0.00078 -0.01497 -0.01551 2.65906 D7 -2.39341 -0.00068 -0.00161 -0.00815 -0.00978 -2.40320 D8 0.21994 -0.00114 -0.00205 -0.02130 -0.02311 0.19683 D9 -1.13139 0.00037 0.00084 0.03440 0.03537 -1.09602 D10 0.98624 0.00043 0.00157 0.03662 0.03824 1.02448 D11 3.04132 0.00019 -0.00038 0.03398 0.03374 3.07505 D12 0.00904 0.00033 0.00105 0.03349 0.03457 0.04361 D13 2.12667 0.00039 0.00178 0.03570 0.03743 2.16410 D14 -2.10144 0.00015 -0.00017 0.03306 0.03293 -2.06850 D15 2.49617 0.00052 0.00135 0.03105 0.03241 2.52857 D16 -1.66939 0.00058 0.00208 0.03326 0.03527 -1.63412 D17 0.38569 0.00034 0.00013 0.03062 0.03077 0.41646 D18 2.67225 0.00006 0.00005 0.00377 0.00383 2.67608 D19 0.06358 -0.00022 -0.00124 -0.01181 -0.01316 0.05042 D20 0.21102 -0.00083 -0.00131 -0.00651 -0.00770 0.20333 D21 -2.39765 -0.00111 -0.00260 -0.02208 -0.02468 -2.42233 D22 -1.12844 0.00035 0.00082 0.04260 0.04352 -1.08492 D23 3.04567 0.00028 -0.00016 0.04128 0.04129 3.08696 D24 0.98873 0.00035 0.00152 0.04191 0.04349 1.03221 D25 0.01499 0.00039 0.00096 0.04162 0.04256 0.05755 D26 -2.09408 0.00031 -0.00002 0.04030 0.04032 -2.05376 D27 2.13216 0.00039 0.00166 0.04092 0.04252 2.17468 D28 2.50925 0.00053 0.00125 0.04054 0.04174 2.55099 D29 0.40018 0.00045 0.00027 0.03922 0.03951 0.43969 D30 -1.65677 0.00053 0.00194 0.03984 0.04170 -1.61506 D31 -0.10591 -0.00034 -0.00055 -0.03036 -0.03094 -0.13685 D32 1.99234 -0.00045 -0.00003 -0.03113 -0.03121 1.96112 D33 -2.23100 -0.00072 -0.00188 -0.03427 -0.03613 -2.26714 D34 1.03453 0.00007 -0.00063 -0.02596 -0.02661 1.00792 D35 3.13278 -0.00005 -0.00010 -0.02673 -0.02689 3.10589 D36 -1.09056 -0.00032 -0.00195 -0.02987 -0.03181 -1.12237 D37 -2.70852 0.00044 0.00066 -0.00952 -0.00881 -2.71732 D38 -0.61027 0.00032 0.00119 -0.01028 -0.00908 -0.61935 D39 1.44958 0.00005 -0.00066 -0.01342 -0.01400 1.43558 D40 1.02134 0.00003 0.00093 -0.01931 -0.01852 1.00281 D41 -1.10304 -0.00053 -0.00243 -0.02576 -0.02826 -1.13130 D42 3.11792 0.00005 -0.00002 -0.02105 -0.02119 3.09673 D43 -0.11500 -0.00013 0.00097 -0.02287 -0.02190 -0.13690 D44 -2.23938 -0.00069 -0.00240 -0.02932 -0.03163 -2.27101 D45 1.98158 -0.00010 0.00001 -0.02460 -0.02456 1.95702 D46 -2.71452 -0.00037 0.00017 -0.03661 -0.03654 -2.75106 D47 1.44429 -0.00094 -0.00320 -0.04306 -0.04628 1.39801 D48 -0.61793 -0.00035 -0.00079 -0.03835 -0.03921 -0.65714 D49 0.10967 0.00048 0.00110 0.05046 0.05153 0.16120 D50 -2.01334 0.00011 -0.00034 0.04438 0.04408 -1.96926 D51 2.21929 0.00021 0.00099 0.04597 0.04693 2.26621 D52 -1.97113 0.00061 0.00088 0.05341 0.05431 -1.91682 D53 2.18905 0.00024 -0.00056 0.04733 0.04686 2.23591 D54 0.13849 0.00035 0.00078 0.04892 0.04971 0.18820 D55 2.23576 0.00070 0.00221 0.05419 0.05634 2.29211 D56 0.11275 0.00033 0.00078 0.04811 0.04889 0.16165 D57 -1.93780 0.00043 0.00211 0.04970 0.05174 -1.88606 D58 -0.08548 -0.00037 -0.00029 -0.05517 -0.05528 -0.14076 D59 2.00464 -0.00048 -0.00060 -0.05538 -0.05594 1.94870 D60 -2.20207 -0.00043 -0.00132 -0.05502 -0.05621 -2.25828 D61 2.01021 -0.00019 0.00002 -0.05225 -0.05217 1.95804 D62 -2.18286 -0.00030 -0.00029 -0.05246 -0.05284 -2.23570 D63 -0.10638 -0.00024 -0.00101 -0.05209 -0.05311 -0.15949 D64 -2.20447 -0.00041 -0.00110 -0.05513 -0.05608 -2.26055 D65 -0.11435 -0.00051 -0.00141 -0.05534 -0.05674 -0.17110 D66 1.96213 -0.00046 -0.00213 -0.05498 -0.05702 1.90511 D67 0.12326 0.00032 -0.00045 0.04814 0.04768 0.17094 D68 2.20965 0.00038 0.00184 0.05074 0.05254 2.26219 D69 -1.95723 0.00022 0.00111 0.04995 0.05107 -1.90617 D70 -1.99390 0.00010 -0.00150 0.04510 0.04365 -1.95025 D71 0.09249 0.00016 0.00078 0.04770 0.04851 0.14100 D72 2.20879 0.00000 0.00005 0.04691 0.04704 2.25583 D73 2.23987 0.00033 0.00000 0.04832 0.04830 2.28817 D74 -1.95693 0.00039 0.00229 0.05092 0.05316 -1.90377 D75 0.15938 0.00023 0.00156 0.05013 0.05169 0.21106 D76 -0.07366 -0.00052 -0.00134 -0.05207 -0.05333 -0.12699 D77 -2.19229 -0.00068 -0.00207 -0.05496 -0.05693 -2.24922 D78 2.02278 -0.00040 -0.00079 -0.05163 -0.05242 1.97036 D79 2.04813 -0.00013 0.00003 -0.04513 -0.04510 2.00303 D80 -0.07050 -0.00028 -0.00069 -0.04802 -0.04870 -0.11920 D81 -2.13862 -0.00001 0.00058 -0.04469 -0.04419 -2.18280 D82 -2.18305 -0.00032 -0.00127 -0.04799 -0.04920 -2.23226 D83 1.98150 -0.00047 -0.00200 -0.05089 -0.05280 1.92870 D84 -0.08661 -0.00020 -0.00072 -0.04756 -0.04829 -0.13490 D85 -2.83396 0.00057 0.00139 0.00452 0.00575 -2.82821 D86 1.38872 -0.00036 -0.00082 0.00221 0.00153 1.39026 D87 -0.75595 -0.00008 -0.00077 0.00157 0.00081 -0.75515 D88 1.25899 -0.00067 0.00234 -0.03235 -0.03008 1.22891 D89 -0.81351 -0.00012 -0.00213 -0.02869 -0.03077 -0.84428 D90 -2.90053 -0.00086 0.00440 -0.03393 -0.02951 -2.93003 D91 1.20056 -0.00055 0.00257 -0.02368 -0.02118 1.17937 D92 -2.94556 -0.00070 0.00508 -0.02485 -0.01978 -2.96534 D93 -0.86704 0.00011 -0.00200 -0.01883 -0.02074 -0.88778 D94 -3.11338 -0.00017 -0.00024 -0.00973 -0.00999 -3.12337 D95 -1.02568 -0.00009 0.00038 -0.00910 -0.00869 -1.03437 D96 1.09627 -0.00022 -0.00010 -0.01035 -0.01046 1.08580 Item Value Threshold Converged? Maximum Force 0.006334 0.000450 NO RMS Force 0.001263 0.000300 NO Maximum Displacement 0.188037 0.001800 NO RMS Displacement 0.051761 0.001200 NO Predicted change in Energy=-1.367048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.487746 -5.370435 3.037789 2 6 0 7.980718 -4.170540 2.273103 3 6 0 6.544026 -4.626955 2.111967 4 6 0 6.143866 -5.527378 0.953615 5 6 0 7.995147 -2.839123 3.024764 6 6 0 6.516737 -2.527451 3.399419 7 6 0 7.025881 -6.806220 1.065420 8 6 0 7.774322 -6.744518 2.433779 9 6 0 5.613698 -3.578447 2.684624 10 8 0 4.677569 -4.213621 3.575118 11 6 0 3.535730 -3.444358 3.856897 12 8 0 2.657263 -3.313548 2.767930 13 6 0 2.027889 -4.535298 2.406165 14 1 0 7.384266 -5.298170 4.118007 15 1 0 8.706162 -4.317163 1.474142 16 1 0 5.079821 -5.772519 1.033875 17 1 0 6.277329 -5.027474 -0.013149 18 1 0 8.421151 -2.052943 2.394796 19 1 0 8.626614 -2.892076 3.918871 20 1 0 6.348572 -2.589610 4.477716 21 1 0 6.245770 -1.512812 3.096218 22 1 0 7.729445 -6.875634 0.231678 23 1 0 6.405376 -7.704419 1.009899 24 1 0 8.850652 -6.903837 2.302094 25 1 0 7.428493 -7.530272 3.111730 26 1 0 5.041720 -3.115096 1.871899 27 1 0 3.797273 -2.417541 4.136844 28 1 0 3.046441 -3.952760 4.698198 29 1 0 1.389114 -4.325368 1.547639 30 1 0 2.757024 -5.305664 2.133397 31 1 0 1.404784 -4.921149 3.226455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505827 0.000000 3 C 1.516746 1.516036 0.000000 4 C 2.484840 2.637439 1.520746 0.000000 5 C 2.581699 1.529011 2.476953 3.865698 0.000000 6 C 3.025921 2.472159 2.462965 3.888516 1.556663 7 C 2.482949 3.052379 2.465083 1.557526 4.529499 8 C 1.528090 2.587235 2.470074 2.516089 3.956026 9 C 2.616870 2.474411 1.514205 2.660039 2.516664 10 O 3.086104 3.550760 2.407347 3.278454 3.632969 11 C 4.472040 4.774271 3.673304 4.423843 4.576587 12 O 5.257107 5.414652 4.154786 4.511006 5.365076 13 C 5.559357 5.965478 4.526637 4.476091 6.234408 14 H 1.087567 2.242984 2.276122 3.406539 2.759578 15 H 2.244752 1.089085 2.275439 2.881134 2.257117 16 H 3.158394 3.537970 2.149069 1.094864 4.589944 17 H 3.300145 2.977049 2.178913 1.096517 4.119308 18 H 3.505772 2.166335 3.198301 4.397127 1.093809 19 H 2.866285 2.181789 3.257588 4.679915 1.095893 20 H 3.332282 3.166001 3.128219 4.592568 2.210099 21 H 4.053046 3.278884 3.279573 4.551689 2.196480 22 H 3.193478 3.398248 3.161844 2.202964 4.915827 23 H 3.275873 4.070096 3.271782 2.193413 5.500741 24 H 2.179468 2.868543 3.246669 3.322608 4.216165 25 H 2.161914 3.506572 3.195474 3.212369 4.726049 26 H 3.525465 3.148434 2.144826 2.806613 3.182451 27 H 4.852535 4.903850 4.065254 5.030957 4.363095 28 H 4.948934 5.502327 4.401844 5.108362 5.341372 29 H 6.364435 6.633213 5.194472 4.940178 6.930404 30 H 4.816830 5.347429 3.847400 3.593290 5.858011 31 H 6.102449 6.686942 5.266919 5.290766 6.914361 6 7 8 9 10 6 C 0.000000 7 C 4.900474 0.000000 8 C 4.505290 1.560890 0.000000 9 C 1.559168 3.877448 3.841254 0.000000 10 O 2.501316 4.305196 4.159084 1.439709 0.000000 11 C 3.152207 5.592460 5.557156 2.389592 1.405333 12 O 3.989018 5.846547 6.169887 2.969447 2.354425 13 C 5.016748 5.651071 6.156534 3.721710 2.913885 14 H 2.990963 3.423586 2.254039 2.854285 2.966005 15 H 3.421015 3.030809 2.771513 3.402103 4.544710 16 H 4.265091 2.203788 3.188236 2.797133 3.008303 17 H 4.237105 2.210786 3.343155 3.133380 4.012138 18 H 2.204817 5.129099 4.736115 3.208264 4.480636 19 H 2.203262 5.101475 4.215829 3.327482 4.178470 20 H 1.093100 5.466472 4.844968 2.175550 2.498870 21 H 1.093090 5.723013 5.490542 2.199039 3.159584 22 H 5.514703 1.093136 2.206457 4.622205 5.251557 23 H 5.702912 1.093101 2.196100 4.522732 4.663832 24 H 5.079767 2.206508 1.095997 4.656439 5.125668 25 H 5.093357 2.207653 1.093903 4.369533 4.333876 26 H 2.203253 4.267517 4.577722 1.096529 2.059203 27 H 2.819816 6.254442 6.118830 2.599239 2.077585 28 H 3.970048 6.097150 5.939222 3.284112 1.997482 29 H 5.740568 6.177402 6.885377 4.438213 3.864853 30 H 4.843214 4.649234 5.228174 3.383447 2.638106 31 H 5.647280 6.310332 6.672632 4.450997 3.366493 11 12 13 14 15 11 C 0.000000 12 O 1.405228 0.000000 13 C 2.359737 1.421147 0.000000 14 H 4.279722 5.301507 5.674782 0.000000 15 H 5.759573 6.266603 6.746524 3.114451 0.000000 16 H 3.971650 3.862936 3.567658 3.879091 3.932207 17 H 4.999989 4.876149 4.914577 4.285445 2.935270 18 H 5.285935 5.911916 6.858280 3.817864 2.460798 19 H 5.121128 6.093886 6.966465 2.715211 2.830883 20 H 3.004678 4.131975 5.171588 2.922045 4.190958 21 H 3.413769 4.028375 5.234703 4.082788 4.068052 22 H 6.519441 6.696869 6.535542 4.208456 3.007236 23 H 5.872681 6.034796 5.581691 4.050752 4.121000 24 H 6.529456 7.173927 7.222942 2.833019 2.719791 25 H 5.692413 6.376801 6.215642 2.448843 3.825990 26 H 2.513292 2.554973 3.374254 3.911309 3.877025 27 H 1.095959 1.994085 3.257431 4.600532 5.898791 28 H 1.098026 2.070261 2.574920 4.578588 6.523784 29 H 3.273655 2.030048 1.090491 6.595072 7.317422 30 H 2.653544 2.093110 1.095219 5.034888 6.066630 31 H 2.668201 2.088858 1.100007 6.057327 7.532962 16 17 18 19 20 16 H 0.000000 17 H 1.756525 0.000000 18 H 5.181876 4.386571 0.000000 19 H 5.403693 5.053697 1.751903 0.000000 20 H 4.858054 5.110395 2.986997 2.365010 0.000000 21 H 4.874198 4.692762 2.348620 2.871854 1.754594 22 H 2.980082 2.363107 5.330656 5.501731 6.189157 23 H 2.343055 2.868633 6.157959 6.046045 6.179826 24 H 4.136112 3.937394 4.870753 4.331095 5.441167 25 H 3.594918 4.165818 5.612530 4.857966 5.238539 26 H 2.786689 2.955898 3.580802 4.134163 2.962142 27 H 4.746496 5.494076 4.954585 4.857493 2.579715 28 H 4.568744 5.812954 6.148371 5.733300 3.579226 29 H 3.997439 5.179157 7.438490 7.749741 6.016181 30 H 2.611951 4.132505 6.536884 6.592830 5.076613 31 H 4.363271 5.852182 7.625461 7.533353 5.607385 21 22 23 24 25 21 H 0.000000 22 H 6.258334 0.000000 23 H 6.535610 1.745184 0.000000 24 H 6.039801 2.354681 2.879248 0.000000 25 H 6.132609 2.968808 2.344096 1.752275 0.000000 26 H 2.348618 4.904676 4.864616 5.389582 5.169879 27 H 2.810085 7.112446 6.673159 7.002128 6.354261 28 H 4.330749 7.100951 6.241869 6.938229 5.875189 29 H 5.822000 6.959555 6.072070 7.930463 7.013693 30 H 5.242528 5.550343 4.508519 6.301976 5.265798 31 H 5.921897 7.265675 6.137233 7.760569 6.565497 26 27 28 29 30 26 H 0.000000 27 H 2.676790 0.000000 28 H 3.559604 1.798822 0.000000 29 H 3.861532 4.017837 3.579328 0.000000 30 H 3.175973 3.665674 2.914157 1.781929 0.000000 31 H 4.280648 3.580623 2.408078 1.781467 1.780781 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 1.832867 0.071125 0.841994 2 6 0 2.035109 0.911834 -0.390818 3 6 0 0.879672 -0.067749 -0.329608 4 6 0 1.009548 -1.455860 -0.937021 5 6 0 1.479159 2.335504 -0.346556 6 6 0 -0.061709 2.202591 -0.169753 7 6 0 2.225907 -2.130655 -0.236300 8 6 0 2.655709 -1.211954 0.950138 9 6 0 -0.428652 0.694461 -0.317743 10 8 0 -1.249153 0.207191 0.760268 11 6 0 -2.610543 0.535803 0.643680 12 8 0 -3.273860 -0.152724 -0.386177 13 6 0 -3.394158 -1.547301 -0.140529 14 1 0 1.520092 0.557206 1.763242 15 1 0 2.899115 0.717338 -1.024670 16 1 0 0.087775 -2.019034 -0.758425 17 1 0 1.142947 -1.411522 -2.024489 18 1 0 1.730319 2.869167 -1.267719 19 1 0 1.922648 2.912150 0.473064 20 1 0 -0.390258 2.553245 0.812064 21 1 0 -0.590443 2.805280 -0.912756 22 1 0 3.050602 -2.284803 -0.937058 23 1 0 1.953389 -3.124045 0.129461 24 1 0 3.730208 -0.998869 0.914706 25 1 0 2.470240 -1.694750 1.914053 26 1 0 -0.965552 0.512411 -1.256345 27 1 0 -2.753309 1.597921 0.414223 28 1 0 -3.048964 0.297954 1.621880 29 1 0 -3.902072 -1.982292 -1.001911 30 1 0 -2.417036 -2.026610 -0.018053 31 1 0 -3.993049 -1.743273 0.761103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2065104 0.5705633 0.4393807 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 865.9392954424 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) = -580.429859789 A.U. after 11 cycles Convg = 0.3128D-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 -0.000070193 -0.002038769 -0.001412108 2 6 -0.000733497 0.001717535 0.000750131 3 6 -0.000035537 0.000217545 -0.000392524 4 6 0.001211086 -0.000039063 0.000778046 5 6 -0.000427128 -0.001565870 0.000458326 6 6 -0.000297761 -0.000940313 -0.001157848 7 6 -0.000725102 0.000904013 0.001218055 8 6 0.000250305 0.001485034 -0.000021785 9 6 0.001460337 -0.000337936 -0.000967652 10 8 0.000250558 0.000504262 0.000653852 11 6 0.000824153 -0.000764493 -0.001262937 12 8 -0.000808470 -0.000364006 -0.000453883 13 6 0.000003247 -0.000136991 0.000215382 14 1 0.000120436 0.000692840 0.000070750 15 1 0.000103244 -0.000694777 0.000245398 16 1 -0.000463965 -0.000744391 0.001161976 17 1 -0.000246811 -0.000011733 -0.000620085 18 1 -0.000956234 0.000503426 -0.001437126 19 1 0.000606673 0.000471929 0.000309466 20 1 0.000464912 -0.001456490 0.000882924 21 1 -0.000133454 0.000809682 0.000503672 22 1 0.001133291 0.001411667 -0.000069287 23 1 -0.000133281 -0.000878078 -0.000542435 24 1 0.000529264 -0.000705538 0.000047493 25 1 -0.001606676 -0.000101603 0.000316673 26 1 0.000171198 0.000783644 -0.000480201 27 1 0.000200007 0.000916147 0.000626652 28 1 -0.000523344 -0.000181651 0.000815725 29 1 -0.000564127 0.000597400 -0.000746811 30 1 0.000542189 -0.000093883 -0.000040613 31 1 -0.000145317 0.000040460 0.000550774 ------------------------------------------------------------------- Cartesian Forces: Max 0.002038769 RMS 0.000768885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001420035 RMS 0.000436485 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= -1.61D-03 DEPred=-1.37D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 3.86D-01 DXNew= 8.4853D-01 1.1594D+00 Trust test= 1.18D+00 RLast= 3.86D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00538 0.01155 0.01247 0.01393 Eigenvalues --- 0.01543 0.01670 0.01737 0.01922 0.02039 Eigenvalues --- 0.02485 0.02853 0.03159 0.03377 0.04009 Eigenvalues --- 0.04248 0.04673 0.04989 0.05108 0.05534 Eigenvalues --- 0.05556 0.05625 0.05775 0.06505 0.06790 Eigenvalues --- 0.07148 0.07540 0.07557 0.07585 0.07605 Eigenvalues --- 0.07613 0.07896 0.07913 0.08953 0.09781 Eigenvalues --- 0.09876 0.10079 0.10165 0.10551 0.10875 Eigenvalues --- 0.11608 0.12545 0.13053 0.14639 0.14700 Eigenvalues --- 0.14781 0.15999 0.16000 0.16267 0.19548 Eigenvalues --- 0.19886 0.22201 0.22541 0.24543 0.25024 Eigenvalues --- 0.27349 0.28502 0.28912 0.29148 0.29306 Eigenvalues --- 0.31105 0.31442 0.31547 0.31832 0.31992 Eigenvalues --- 0.32070 0.32243 0.32343 0.32364 0.32371 Eigenvalues --- 0.32375 0.32381 0.32398 0.32426 0.32441 Eigenvalues --- 0.32463 0.32470 0.32527 0.32608 0.32942 Eigenvalues --- 0.34309 0.34326 0.40601 0.42203 0.44050 Eigenvalues --- 0.45470 0.485641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.53754500D-03 EMin= 2.81703917D-03 Quartic linear search produced a step of 0.40615. Iteration 1 RMS(Cart)= 0.06089955 RMS(Int)= 0.00174301 Iteration 2 RMS(Cart)= 0.00251461 RMS(Int)= 0.00035729 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00035729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84560 0.00015 0.00262 0.00336 0.00626 2.85186 R2 2.86623 -0.00022 -0.00025 -0.00173 -0.00213 2.86410 R3 2.88767 -0.00142 0.00486 -0.00228 0.00248 2.89015 R4 2.05520 0.00011 -0.00164 -0.00038 -0.00202 2.05319 R5 2.86489 -0.00041 -0.00141 -0.00323 -0.00486 2.86003 R6 2.88941 -0.00123 0.00583 -0.00135 0.00440 2.89381 R7 2.05807 -0.00002 -0.00151 -0.00068 -0.00219 2.05588 R8 2.87379 -0.00113 0.00526 -0.00097 0.00436 2.87815 R9 2.86143 -0.00071 0.00051 -0.00177 -0.00120 2.86023 R10 2.94330 -0.00106 0.00624 -0.00042 0.00591 2.94921 R11 2.06899 0.00070 -0.00374 0.00065 -0.00309 2.06590 R12 2.07212 0.00051 -0.00345 0.00020 -0.00326 2.06886 R13 2.94167 -0.00105 0.00709 0.00025 0.00731 2.94898 R14 2.06700 0.00082 -0.00390 0.00106 -0.00284 2.06416 R15 2.07094 0.00057 -0.00361 0.00036 -0.00325 2.06769 R16 2.94640 -0.00123 0.00344 -0.00214 0.00137 2.94777 R17 2.06566 0.00088 -0.00357 0.00128 -0.00229 2.06337 R18 2.06564 0.00065 -0.00387 0.00051 -0.00335 2.06229 R19 2.94965 -0.00092 0.00690 0.00050 0.00739 2.95705 R20 2.06573 0.00069 -0.00407 0.00054 -0.00353 2.06220 R21 2.06566 0.00082 -0.00369 0.00113 -0.00256 2.06310 R22 2.07113 0.00062 -0.00344 0.00056 -0.00288 2.06826 R23 2.06718 0.00078 -0.00372 0.00095 -0.00278 2.06440 R24 2.72066 0.00015 0.00266 0.00214 0.00480 2.72545 R25 2.07214 0.00060 -0.00391 0.00008 -0.00383 2.06831 R26 2.65569 0.00032 -0.00429 0.00064 -0.00365 2.65204 R27 2.65550 0.00097 -0.00341 0.00237 -0.00103 2.65446 R28 2.07106 0.00107 -0.00340 0.00202 -0.00138 2.06968 R29 2.07497 0.00094 -0.00334 0.00168 -0.00166 2.07331 R30 2.68558 -0.00026 0.00094 0.00019 0.00113 2.68671 R31 2.06073 0.00103 -0.00397 0.00163 -0.00234 2.05839 R32 2.06966 0.00044 -0.00231 0.00005 -0.00226 2.06740 R33 2.07871 0.00048 -0.00197 0.00063 -0.00134 2.07738 A1 2.04250 0.00014 0.00116 0.00273 0.00387 2.04637 A2 2.07440 -0.00026 -0.00395 -0.00407 -0.00828 2.06612 A3 1.89251 0.00023 0.00172 0.00178 0.00325 1.89575 A4 2.11122 -0.00027 -0.00474 -0.00748 -0.01234 2.09888 A5 2.06031 0.00016 0.00390 0.00447 0.00874 2.06905 A6 2.03455 -0.00014 -0.00223 -0.00138 -0.00354 2.03100 A7 2.07525 -0.00017 -0.00292 -0.00332 -0.00645 2.06880 A8 1.90006 0.00005 0.00079 0.00012 0.00048 1.90054 A9 2.10917 -0.00016 -0.00523 -0.00488 -0.01010 2.09907 A10 2.06189 0.00027 0.00594 0.00595 0.01221 2.07409 A11 1.91605 -0.00023 0.00039 -0.00158 -0.00173 1.91431 A12 2.08387 -0.00023 -0.00678 -0.00731 -0.01429 2.06958 A13 2.10433 -0.00010 -0.00043 -0.00235 -0.00300 2.10133 A14 1.91090 -0.00027 0.00126 -0.00061 0.00010 1.91099 A15 2.13695 0.00043 0.00258 0.00603 0.00936 2.14632 A16 1.85716 -0.00010 -0.00179 -0.00434 -0.00742 1.84973 A17 1.90971 0.00009 -0.00050 0.00033 0.00021 1.90992 A18 1.94938 0.00001 0.00163 0.00187 0.00390 1.95328 A19 1.94041 -0.00026 0.00101 -0.00104 0.00029 1.94069 A20 1.94840 0.00001 0.00188 -0.00095 0.00136 1.94975 A21 1.85980 0.00024 -0.00217 0.00415 0.00176 1.86156 A22 1.85845 0.00000 -0.00298 -0.00481 -0.00951 1.84894 A23 1.92454 0.00011 0.00194 0.00126 0.00356 1.92810 A24 1.94383 -0.00005 0.00140 0.00168 0.00372 1.94755 A25 1.94400 -0.00032 0.00134 -0.00298 -0.00113 1.94286 A26 1.93966 -0.00001 0.00087 0.00039 0.00180 1.94146 A27 1.85481 0.00027 -0.00241 0.00449 0.00177 1.85658 A28 1.88049 0.00012 -0.00159 -0.00260 -0.00576 1.87473 A29 1.95211 -0.00026 0.00241 -0.00474 -0.00192 1.95019 A30 1.93320 -0.00011 0.00062 0.00191 0.00301 1.93621 A31 1.90160 0.00001 -0.00056 -0.00188 -0.00211 1.89949 A32 1.93367 -0.00001 0.00083 0.00357 0.00501 1.93868 A33 1.86322 0.00025 -0.00167 0.00379 0.00187 1.86508 A34 1.87760 0.00032 -0.00108 -0.00151 -0.00393 1.87366 A35 1.94106 -0.00020 0.00236 -0.00311 -0.00042 1.94065 A36 1.92791 -0.00012 -0.00045 0.00214 0.00215 1.93005 A37 1.94177 -0.00023 0.00185 -0.00367 -0.00141 1.94036 A38 1.92751 -0.00012 -0.00076 0.00187 0.00150 1.92901 A39 1.84880 0.00033 -0.00189 0.00438 0.00228 1.85108 A40 1.86726 -0.00028 -0.00220 -0.00496 -0.00870 1.85856 A41 1.94162 0.00016 0.00173 0.00393 0.00619 1.94781 A42 1.91947 0.00010 0.00084 -0.00052 0.00070 1.92017 A43 1.93887 -0.00002 0.00126 -0.00022 0.00153 1.94039 A44 1.94263 -0.00015 0.00126 -0.00198 -0.00028 1.94235 A45 1.85513 0.00019 -0.00276 0.00383 0.00080 1.85593 A46 1.85907 0.00002 -0.00043 -0.00449 -0.00621 1.85286 A47 1.90490 0.00014 0.00023 0.00163 0.00232 1.90722 A48 1.91005 0.00037 -0.00077 0.00755 0.00712 1.91717 A49 1.97189 -0.00052 0.00340 -0.00576 -0.00203 1.96986 A50 1.93592 -0.00015 -0.00034 0.00021 0.00028 1.93620 A51 1.88146 0.00017 -0.00212 0.00132 -0.00107 1.88039 A52 1.99416 0.00013 -0.00588 -0.00011 -0.00599 1.98817 A53 1.98614 0.00123 -0.00920 0.01122 0.00202 1.98816 A54 1.94999 -0.00038 0.00289 -0.00252 0.00037 1.95036 A55 1.83614 -0.00007 0.00311 0.00122 0.00433 1.84047 A56 1.83373 -0.00013 0.00352 0.00051 0.00403 1.83776 A57 1.93723 -0.00041 0.00283 -0.00313 -0.00030 1.93692 A58 1.92243 -0.00029 -0.00327 -0.00801 -0.01129 1.91114 A59 1.97588 0.00082 -0.00651 0.00234 -0.00417 1.97170 A60 1.86955 -0.00042 0.00427 -0.00045 0.00381 1.87336 A61 1.95332 -0.00032 0.00219 -0.00094 0.00125 1.95457 A62 1.94184 -0.00030 0.00110 -0.00144 -0.00034 1.94150 A63 1.90636 0.00042 -0.00281 0.00163 -0.00119 1.90517 A64 1.89949 0.00033 -0.00250 0.00066 -0.00185 1.89764 A65 1.89242 0.00032 -0.00236 0.00062 -0.00174 1.89068 D1 -2.89340 0.00026 0.00303 0.00061 0.00269 -2.89072 D2 -0.25006 0.00028 0.00637 0.00490 0.01079 -0.23927 D3 -0.23883 0.00039 0.00653 0.00857 0.01450 -0.22433 D4 2.40451 0.00041 0.00988 0.01286 0.02261 2.42712 D5 0.05903 -0.00001 -0.00089 -0.00377 -0.00470 0.05433 D6 2.65906 0.00010 -0.00630 -0.00634 -0.01206 2.64699 D7 -2.40320 -0.00027 -0.00397 -0.00439 -0.00848 -2.41168 D8 0.19683 -0.00016 -0.00939 -0.00696 -0.01584 0.18099 D9 -1.09602 0.00023 0.01437 0.04276 0.05729 -1.03872 D10 1.02448 0.00013 0.01553 0.04165 0.05723 1.08171 D11 3.07505 0.00053 0.01370 0.04847 0.06249 3.13754 D12 0.04361 0.00017 0.01404 0.04201 0.05599 0.09959 D13 2.16410 0.00007 0.01520 0.04090 0.05592 2.22003 D14 -2.06850 0.00047 0.01338 0.04771 0.06118 -2.00732 D15 2.52857 0.00023 0.01316 0.03730 0.05032 2.57889 D16 -1.63412 0.00013 0.01433 0.03619 0.05026 -1.58386 D17 0.41646 0.00052 0.01250 0.04301 0.05552 0.47198 D18 2.67608 0.00032 0.00155 0.00131 0.00309 2.67917 D19 0.05042 0.00008 -0.00535 -0.00616 -0.01166 0.03876 D20 0.20333 -0.00002 -0.00313 -0.00290 -0.00572 0.19761 D21 -2.42233 -0.00027 -0.01003 -0.01036 -0.02047 -2.44281 D22 -1.08492 0.00023 0.01768 0.04809 0.06591 -1.01901 D23 3.08696 0.00055 0.01677 0.05390 0.07105 -3.12518 D24 1.03221 0.00018 0.01766 0.04648 0.06421 1.09642 D25 0.05755 0.00019 0.01728 0.04713 0.06430 0.12185 D26 -2.05376 0.00051 0.01638 0.05294 0.06943 -1.98432 D27 2.17468 0.00014 0.01727 0.04552 0.06260 2.23728 D28 2.55099 0.00034 0.01695 0.04654 0.06329 2.61428 D29 0.43969 0.00066 0.01605 0.05235 0.06842 0.50811 D30 -1.61506 0.00029 0.01694 0.04493 0.06159 -1.55348 D31 -0.13685 -0.00015 -0.01256 -0.03593 -0.04844 -0.18529 D32 1.96112 -0.00047 -0.01268 -0.03951 -0.05226 1.90886 D33 -2.26714 -0.00011 -0.01468 -0.03304 -0.04757 -2.31471 D34 1.00792 -0.00005 -0.01081 -0.03426 -0.04509 0.96283 D35 3.10589 -0.00037 -0.01092 -0.03784 -0.04891 3.05699 D36 -1.12237 -0.00001 -0.01292 -0.03137 -0.04422 -1.16659 D37 -2.71732 -0.00001 -0.00358 -0.02824 -0.03175 -2.74908 D38 -0.61935 -0.00033 -0.00369 -0.03182 -0.03557 -0.65492 D39 1.43558 0.00003 -0.00569 -0.02535 -0.03088 1.40469 D40 1.00281 -0.00025 -0.00752 -0.03591 -0.04357 0.95924 D41 -1.13130 0.00028 -0.01148 -0.02722 -0.03875 -1.17005 D42 3.09673 -0.00022 -0.00861 -0.03413 -0.04297 3.05376 D43 -0.13690 -0.00032 -0.00889 -0.03738 -0.04619 -0.18309 D44 -2.27101 0.00021 -0.01285 -0.02870 -0.04137 -2.31239 D45 1.95702 -0.00028 -0.00998 -0.03560 -0.04559 1.91143 D46 -2.75106 -0.00037 -0.01484 -0.04200 -0.05694 -2.80801 D47 1.39801 0.00015 -0.01880 -0.03332 -0.05212 1.34588 D48 -0.65714 -0.00034 -0.01592 -0.04023 -0.05634 -0.71349 D49 0.16120 0.00031 0.02093 0.06138 0.08227 0.24347 D50 -1.96926 0.00051 0.01790 0.06882 0.08684 -1.88242 D51 2.26621 0.00029 0.01906 0.06397 0.08292 2.34914 D52 -1.91682 0.00040 0.02206 0.06419 0.08634 -1.83047 D53 2.23591 0.00060 0.01903 0.07163 0.09091 2.32682 D54 0.18820 0.00038 0.02019 0.06679 0.08699 0.27519 D55 2.29211 0.00026 0.02288 0.06028 0.08303 2.37514 D56 0.16165 0.00046 0.01986 0.06772 0.08760 0.24925 D57 -1.88606 0.00024 0.02102 0.06288 0.08368 -1.80238 D58 -0.14076 -0.00040 -0.02245 -0.06972 -0.09186 -0.23262 D59 1.94870 -0.00047 -0.02272 -0.07655 -0.09926 1.84943 D60 -2.25828 -0.00040 -0.02283 -0.07361 -0.09616 -2.35444 D61 1.95804 -0.00045 -0.02119 -0.07291 -0.09409 1.86395 D62 -2.23570 -0.00052 -0.02146 -0.07974 -0.10149 -2.33719 D63 -0.15949 -0.00045 -0.02157 -0.07679 -0.09838 -0.25787 D64 -2.26055 -0.00033 -0.02278 -0.06895 -0.09142 -2.35197 D65 -0.17110 -0.00040 -0.02305 -0.07578 -0.09882 -0.26992 D66 1.90511 -0.00033 -0.02316 -0.07283 -0.09571 1.80939 D67 0.17094 0.00046 0.01936 0.06620 0.08547 0.25641 D68 2.26219 0.00034 0.02134 0.06188 0.08309 2.34528 D69 -1.90617 0.00008 0.02074 0.05969 0.08048 -1.82569 D70 -1.95025 0.00070 0.01773 0.07459 0.09242 -1.85783 D71 0.14100 0.00058 0.01970 0.07028 0.09004 0.23104 D72 2.25583 0.00033 0.01910 0.06809 0.08744 2.34326 D73 2.28817 0.00039 0.01962 0.06904 0.08851 2.37668 D74 -1.90377 0.00027 0.02159 0.06472 0.08613 -1.81764 D75 0.21106 0.00002 0.02099 0.06254 0.08352 0.29459 D76 -0.12699 -0.00030 -0.02166 -0.06395 -0.08546 -0.21245 D77 -2.24922 -0.00031 -0.02312 -0.06546 -0.08838 -2.33760 D78 1.97036 -0.00044 -0.02129 -0.06885 -0.09019 1.88017 D79 2.00303 -0.00047 -0.01832 -0.07106 -0.08941 1.91362 D80 -0.11920 -0.00048 -0.01978 -0.07257 -0.09233 -0.21153 D81 -2.18280 -0.00062 -0.01795 -0.07595 -0.09414 -2.27695 D82 -2.23226 -0.00028 -0.01998 -0.06672 -0.08651 -2.31877 D83 1.92870 -0.00029 -0.02145 -0.06823 -0.08944 1.83927 D84 -0.13490 -0.00043 -0.01961 -0.07162 -0.09125 -0.22615 D85 -2.82821 -0.00042 0.00233 -0.01812 -0.01632 -2.84453 D86 1.39026 -0.00022 0.00062 -0.01000 -0.00884 1.38142 D87 -0.75515 0.00019 0.00033 -0.00743 -0.00710 -0.76225 D88 1.22891 0.00008 -0.01222 0.00118 -0.01104 1.21787 D89 -0.84428 -0.00034 -0.01250 -0.00548 -0.01797 -0.86224 D90 -2.93003 0.00025 -0.01199 0.00476 -0.00722 -2.93726 D91 1.17937 0.00021 -0.00860 0.01031 0.00170 1.18108 D92 -2.96534 0.00039 -0.00804 0.01425 0.00621 -2.95913 D93 -0.88778 -0.00024 -0.00842 0.00338 -0.00503 -0.89281 D94 -3.12337 -0.00012 -0.00406 -0.00766 -0.01172 -3.13509 D95 -1.03437 -0.00006 -0.00353 -0.00649 -0.01001 -1.04438 D96 1.08580 -0.00010 -0.00425 -0.00737 -0.01162 1.07418 Item Value Threshold Converged? Maximum Force 0.001420 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.250172 0.001800 NO RMS Displacement 0.061257 0.001200 NO Predicted change in Energy=-1.126844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.497821 -5.356379 3.038281 2 6 0 7.968943 -4.167113 2.237531 3 6 0 6.536953 -4.640212 2.110418 4 6 0 6.130623 -5.570655 0.975139 5 6 0 7.983291 -2.819791 2.965211 6 6 0 6.516971 -2.572933 3.438739 7 6 0 7.081358 -6.804669 1.069754 8 6 0 7.786226 -6.744847 2.465530 9 6 0 5.607177 -3.598527 2.694630 10 8 0 4.658623 -4.243648 3.568784 11 6 0 3.533664 -3.458929 3.865789 12 8 0 2.667308 -3.270257 2.776313 13 6 0 2.013092 -4.466708 2.373983 14 1 0 7.401806 -5.248608 4.115150 15 1 0 8.675340 -4.333258 1.426986 16 1 0 5.085848 -5.865939 1.103194 17 1 0 6.200571 -5.079356 -0.000722 18 1 0 8.322851 -2.027099 2.294786 19 1 0 8.677169 -2.826564 3.811202 20 1 0 6.409068 -2.721995 4.515007 21 1 0 6.206575 -1.548046 3.228427 22 1 0 7.811727 -6.803011 0.258934 23 1 0 6.516624 -7.733185 0.965617 24 1 0 8.861444 -6.927416 2.373614 25 1 0 7.400267 -7.514350 3.138073 26 1 0 5.043803 -3.111610 1.892473 27 1 0 3.815686 -2.451064 4.188584 28 1 0 3.024211 -3.977536 4.687516 29 1 0 1.375102 -4.218617 1.526696 30 1 0 2.724621 -5.241308 2.072975 31 1 0 1.385838 -4.868770 3.182288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509142 0.000000 3 C 1.515616 1.513465 0.000000 4 C 2.484290 2.634954 1.523052 0.000000 5 C 2.583660 1.531340 2.477196 3.867819 0.000000 6 C 2.978255 2.468306 2.457331 3.899350 1.560533 7 C 2.479129 3.017981 2.462567 1.560654 4.503942 8 C 1.529400 2.594240 2.473111 2.518137 3.961639 9 C 2.604357 2.471876 1.513570 2.668321 2.515068 10 O 3.095262 3.568796 2.410853 3.264157 3.666754 11 C 4.472094 4.777494 3.673758 4.422606 4.584618 12 O 5.268243 5.403884 4.158646 4.531071 5.338378 13 C 5.595986 5.964943 4.534853 4.486594 6.221348 14 H 1.086499 2.239805 2.266510 3.402836 2.749480 15 H 2.242676 1.087926 2.265833 2.865467 2.266197 16 H 3.133979 3.533407 2.150026 1.093226 4.597967 17 H 3.315892 2.994846 2.182410 1.094794 4.132855 18 H 3.509639 2.169836 3.170455 4.370826 1.092305 19 H 2.896244 2.185199 3.280626 4.696614 1.094172 20 H 3.210309 3.115843 3.078630 4.552259 2.211247 21 H 4.025776 3.308675 3.304631 4.611341 2.200758 22 H 3.148976 3.299625 3.119414 2.204033 4.818653 23 H 3.302710 4.055104 3.298101 2.196731 5.503721 24 H 2.183897 2.904195 3.271671 3.354685 4.241901 25 H 2.162479 3.512601 3.172075 3.173047 4.733782 26 H 3.517679 3.128833 2.147933 2.840701 3.142693 27 H 4.829304 4.899079 4.064042 5.041529 4.359075 28 H 4.963302 5.521661 4.406804 5.096034 5.375796 29 H 6.408360 6.632245 5.211830 4.974655 6.906099 30 H 4.871190 5.355734 3.859610 3.593683 5.857768 31 H 6.133094 6.687463 5.266415 5.279880 6.911717 6 7 8 9 10 6 C 0.000000 7 C 4.882439 0.000000 8 C 4.467999 1.564803 0.000000 9 C 1.559893 3.884943 3.834067 0.000000 10 O 2.502330 4.321299 4.153922 1.442248 0.000000 11 C 3.141254 5.621203 5.553582 2.385489 1.403399 12 O 3.967993 5.906627 6.194569 2.959267 2.353898 13 C 5.000502 5.731876 6.207043 3.711334 2.911382 14 H 2.898224 3.434887 2.260034 2.821584 2.972123 15 H 3.435760 2.962476 2.772158 3.400055 4.552948 16 H 4.283313 2.205537 3.149679 2.818796 2.982194 17 H 4.267571 2.213236 3.372027 3.132075 3.977108 18 H 2.206302 5.085979 4.751239 3.162934 4.467966 19 H 2.206697 5.087972 4.237635 3.356711 4.267974 20 H 1.091886 5.384234 4.720197 2.173732 2.504960 21 H 1.091316 5.749539 5.484893 2.201975 3.127023 22 H 5.448038 1.091270 2.207510 4.589267 5.239037 23 H 5.722285 1.091748 2.199646 4.572962 4.733447 24 H 5.058910 2.209936 1.094474 4.666348 5.127840 25 H 5.028739 2.209817 1.092434 4.329605 4.289477 26 H 2.202575 4.297346 4.587994 1.094502 2.059099 27 H 2.806075 6.272607 6.096776 2.599617 2.075585 28 H 3.966323 6.127098 5.939025 3.284349 1.998419 29 H 5.727390 6.281546 6.954549 4.433851 3.866815 30 H 4.833989 4.736212 5.294768 3.375546 2.640669 31 H 5.627181 6.375693 6.708083 4.435204 3.354293 11 12 13 14 15 11 C 0.000000 12 O 1.404681 0.000000 13 C 2.356533 1.421746 0.000000 14 H 4.269386 5.303002 5.716754 0.000000 15 H 5.757520 6.248767 6.730539 3.112230 0.000000 16 H 3.979310 3.922528 3.607573 3.849239 3.916427 17 H 4.968711 4.844451 4.852788 4.290923 2.952879 18 H 5.239704 5.810549 6.765429 3.813157 2.489115 19 H 5.182519 6.114433 7.011818 2.754130 2.820392 20 H 3.038503 4.162261 5.191591 2.743937 4.155482 21 H 3.346963 3.961923 5.180152 3.988611 4.134899 22 H 6.518751 6.729234 6.599690 4.177871 2.865285 23 H 5.964756 6.165515 5.738917 4.108069 4.053693 24 H 6.530102 7.204463 7.277019 2.825223 2.767742 25 H 5.650366 6.367424 6.236474 2.467442 3.830532 26 H 2.509009 2.540486 3.354601 3.881653 3.859684 27 H 1.095228 1.996086 3.256523 4.548836 5.897907 28 H 1.097146 2.068894 2.571787 4.594188 6.533976 29 H 3.272289 2.032418 1.089254 6.639438 7.301818 30 H 2.654357 2.093564 1.094023 5.103586 6.054164 31 H 2.658568 2.088594 1.099300 6.099704 7.516961 16 17 18 19 20 16 H 0.000000 17 H 1.754979 0.000000 18 H 5.160888 4.369176 0.000000 19 H 5.428507 5.073398 1.750486 0.000000 20 H 4.824496 5.098278 3.012446 2.377091 0.000000 21 H 4.941341 4.785143 2.362160 2.842194 1.753411 22 H 3.003547 2.373653 5.216827 5.401826 6.061048 23 H 2.356407 2.841921 6.130952 6.069616 6.141805 24 H 4.122599 4.016596 4.930457 4.349437 5.318391 25 H 3.494928 4.149759 5.627808 4.904989 5.083807 26 H 2.865494 2.965522 3.477093 4.118753 2.982186 27 H 4.774339 5.490527 4.907214 4.890546 2.627848 28 H 4.545743 5.769129 6.132287 5.835117 3.614332 29 H 4.081992 5.134104 7.325566 7.776693 6.042408 30 H 2.627933 4.050763 6.459142 6.654716 5.087790 31 H 4.359709 5.775601 7.548835 7.598003 5.622955 21 22 23 24 25 21 H 0.000000 22 H 6.245724 0.000000 23 H 6.593360 1.744109 0.000000 24 H 6.059427 2.364160 2.851298 0.000000 25 H 6.085216 2.994118 2.355478 1.750408 0.000000 26 H 2.362530 4.894516 4.938342 5.419064 5.146704 27 H 2.730146 7.095769 6.751547 6.985093 6.292032 28 H 4.261315 7.107458 6.336749 6.937522 5.836068 29 H 5.776761 7.050989 6.253179 8.006258 7.054148 30 H 5.205695 5.622126 4.670650 6.371337 5.306865 31 H 5.853960 7.319791 6.280404 7.795939 6.570723 26 27 28 29 30 26 H 0.000000 27 H 2.686395 0.000000 28 H 3.555396 1.790386 0.000000 29 H 3.849496 4.020739 3.573299 0.000000 30 H 3.153854 3.667654 2.919367 1.779191 0.000000 31 H 4.258162 3.572408 2.396722 1.778708 1.778118 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 1.839576 0.101056 0.829659 2 6 0 2.021443 0.909445 -0.431666 3 6 0 0.876961 -0.075398 -0.327634 4 6 0 1.014663 -1.480169 -0.899775 5 6 0 1.454582 2.331911 -0.415479 6 6 0 -0.069532 2.182395 -0.115507 7 6 0 2.289828 -2.090368 -0.238524 8 6 0 2.672671 -1.173764 0.970557 9 6 0 -0.435900 0.677227 -0.298574 10 8 0 -1.254496 0.165394 0.772876 11 6 0 -2.610814 0.509954 0.666996 12 8 0 -3.280866 -0.132438 -0.387277 13 6 0 -3.414728 -1.533717 -0.187626 14 1 0 1.522229 0.616318 1.732032 15 1 0 2.875564 0.692189 -1.069522 16 1 0 0.123522 -2.062831 -0.651750 17 1 0 1.089716 -1.470994 -1.991955 18 1 0 1.623872 2.821594 -1.377082 19 1 0 1.947775 2.953235 0.338132 20 1 0 -0.311981 2.482456 0.905961 21 1 0 -0.661554 2.814060 -0.779947 22 1 0 3.110129 -2.161171 -0.954738 23 1 0 2.095973 -3.109912 0.100390 24 1 0 3.745150 -0.955551 0.977225 25 1 0 2.452316 -1.661115 1.923103 26 1 0 -0.976542 0.517613 -1.236744 27 1 0 -2.744188 1.581486 0.483815 28 1 0 -3.055933 0.245578 1.634314 29 1 0 -3.936578 -1.936700 -1.054662 30 1 0 -2.443684 -2.028337 -0.091131 31 1 0 -4.005399 -1.753004 0.713196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207815 0.5653201 0.4389388 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 866.0813453955 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) = -580.431494778 A.U. after 11 cycles Convg = 0.3334D-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 0.000958195 -0.001881765 -0.002445788 2 6 -0.000805289 0.001490211 0.002152182 3 6 -0.002186232 -0.001221163 -0.000879918 4 6 0.003809908 -0.000271974 0.002860178 5 6 -0.003405470 -0.003758702 0.000299786 6 6 0.001508157 -0.001816201 -0.003344881 7 6 -0.001997046 0.002091733 0.004065592 8 6 -0.001402227 0.003992038 -0.002312074 9 6 0.002090813 -0.000758587 0.000849624 10 8 0.001802813 0.000875628 -0.000781432 11 6 0.000115955 0.000150012 0.000200028 12 8 -0.001235530 -0.000895893 -0.000817062 13 6 -0.000075974 0.000093417 0.000698483 14 1 0.000547699 -0.000370489 0.000793075 15 1 0.001117568 0.000383660 0.000147163 16 1 -0.001337032 -0.001165672 0.001582716 17 1 -0.000001785 0.000333419 -0.001529804 18 1 -0.000863843 0.000971548 -0.002367742 19 1 0.001077829 0.000530152 0.001182140 20 1 0.000475876 -0.001823982 0.001493442 21 1 -0.000339360 0.001853000 0.000528206 22 1 0.001922947 0.001887197 -0.000779684 23 1 -0.000343361 -0.001679167 -0.000893972 24 1 0.001400830 -0.000751376 -0.000192081 25 1 -0.002336152 -0.000567911 0.000933287 26 1 -0.000212467 0.001190396 -0.001590556 27 1 0.000484398 0.001719856 -0.000082907 28 1 -0.000753800 -0.001306482 0.000934932 29 1 -0.000852484 0.001241772 -0.001388738 30 1 0.001211945 -0.000503147 -0.000273827 31 1 -0.000376879 -0.000031527 0.000959632 ------------------------------------------------------------------- Cartesian Forces: Max 0.004065592 RMS 0.001541185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003132921 RMS 0.000839554 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= -1.63D-03 DEPred=-1.13D-03 R= 1.45D+00 SS= 1.41D+00 RLast= 6.32D-01 DXNew= 1.4270D+00 1.8961D+00 Trust test= 1.45D+00 RLast= 6.32D-01 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00036 0.00549 0.01160 0.01248 0.01392 Eigenvalues --- 0.01542 0.01673 0.01736 0.01905 0.02023 Eigenvalues --- 0.02506 0.02883 0.03179 0.03448 0.04007 Eigenvalues --- 0.04297 0.04750 0.05025 0.05129 0.05556 Eigenvalues --- 0.05602 0.05651 0.05786 0.06453 0.06991 Eigenvalues --- 0.07448 0.07482 0.07523 0.07531 0.07572 Eigenvalues --- 0.07734 0.07864 0.08267 0.08909 0.09822 Eigenvalues --- 0.10047 0.10164 0.10298 0.10539 0.10880 Eigenvalues --- 0.11586 0.12574 0.13099 0.14705 0.14764 Eigenvalues --- 0.14911 0.16000 0.16016 0.16285 0.19435 Eigenvalues --- 0.19912 0.22182 0.22512 0.24793 0.25079 Eigenvalues --- 0.27231 0.28505 0.28966 0.29109 0.29440 Eigenvalues --- 0.31079 0.31416 0.31475 0.31860 0.31991 Eigenvalues --- 0.32098 0.32244 0.32343 0.32367 0.32374 Eigenvalues --- 0.32377 0.32386 0.32398 0.32439 0.32459 Eigenvalues --- 0.32467 0.32480 0.32531 0.32614 0.32925 Eigenvalues --- 0.34321 0.34328 0.41509 0.43711 0.45379 Eigenvalues --- 0.46768 0.569731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 4 3 RFO step: Lambda=-5.15157134D-04. DIIS coeffs: 5.99968 -4.99968 Maximum step size ( 1.427) exceeded in Quadratic search. -- Step size scaled by 0.204 Iteration 1 RMS(Cart)= 0.13285145 RMS(Int)= 0.00979788 Iteration 2 RMS(Cart)= 0.01236373 RMS(Int)= 0.00185264 Iteration 3 RMS(Cart)= 0.00009822 RMS(Int)= 0.00185002 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00185002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85186 -0.00015 0.00639 0.00358 0.01109 2.86296 R2 2.86410 -0.00029 -0.00218 0.00036 -0.00249 2.86161 R3 2.89015 -0.00313 0.00253 -0.00168 0.00038 2.89053 R4 2.05319 0.00070 -0.00206 -0.00049 -0.00255 2.05064 R5 2.86003 -0.00027 -0.00496 -0.00105 -0.00669 2.85334 R6 2.89381 -0.00310 0.00449 -0.00034 0.00385 2.89766 R7 2.05588 0.00056 -0.00223 -0.00071 -0.00295 2.05294 R8 2.87815 -0.00287 0.00445 -0.00002 0.00476 2.88291 R9 2.86023 -0.00119 -0.00123 -0.00168 -0.00261 2.85762 R10 2.94921 -0.00276 0.00603 -0.00040 0.00603 2.95524 R11 2.06590 0.00178 -0.00316 -0.00025 -0.00340 2.06250 R12 2.06886 0.00151 -0.00332 -0.00062 -0.00394 2.06492 R13 2.94898 -0.00284 0.00746 0.00039 0.00761 2.95659 R14 2.06416 0.00189 -0.00290 -0.00001 -0.00291 2.06124 R15 2.06769 0.00159 -0.00332 -0.00061 -0.00393 2.06376 R16 2.94777 -0.00177 0.00140 -0.00182 -0.00015 2.94762 R17 2.06337 0.00167 -0.00234 -0.00041 -0.00275 2.06061 R18 2.06229 0.00174 -0.00342 -0.00053 -0.00395 2.05834 R19 2.95705 -0.00294 0.00755 0.00071 0.00820 2.96525 R20 2.06220 0.00187 -0.00360 -0.00040 -0.00400 2.05820 R21 2.06310 0.00169 -0.00261 -0.00046 -0.00307 2.06003 R22 2.06826 0.00152 -0.00294 -0.00059 -0.00353 2.06473 R23 2.06440 0.00180 -0.00283 -0.00011 -0.00294 2.06146 R24 2.72545 -0.00111 0.00490 0.00234 0.00723 2.73269 R25 2.06831 0.00181 -0.00391 -0.00057 -0.00448 2.06383 R26 2.65204 0.00148 -0.00373 -0.00165 -0.00537 2.64667 R27 2.65446 0.00142 -0.00105 -0.00048 -0.00153 2.65293 R28 2.06968 0.00168 -0.00141 -0.00003 -0.00144 2.06824 R29 2.07331 0.00167 -0.00170 0.00013 -0.00156 2.07174 R30 2.68671 -0.00061 0.00116 0.00055 0.00171 2.68842 R31 2.05839 0.00186 -0.00239 -0.00044 -0.00283 2.05557 R32 2.06740 0.00122 -0.00231 -0.00016 -0.00247 2.06493 R33 2.07738 0.00094 -0.00136 -0.00026 -0.00162 2.07575 A1 2.04637 0.00026 0.00395 0.00386 0.00764 2.05401 A2 2.06612 -0.00012 -0.00845 -0.00491 -0.01455 2.05157 A3 1.89575 -0.00009 0.00331 -0.00114 0.00058 1.89633 A4 2.09888 0.00011 -0.01260 -0.00602 -0.01891 2.07997 A5 2.06905 -0.00009 0.00892 0.00485 0.01559 2.08463 A6 2.03100 0.00036 -0.00362 0.00099 -0.00252 2.02849 A7 2.06880 -0.00009 -0.00659 -0.00402 -0.01162 2.05717 A8 1.90054 -0.00009 0.00049 -0.00249 -0.00404 1.89650 A9 2.09907 0.00027 -0.01031 -0.00386 -0.01408 2.08499 A10 2.07409 -0.00025 0.01246 0.00555 0.01973 2.09382 A11 1.91431 -0.00059 -0.00177 -0.00359 -0.00820 1.90611 A12 2.06958 0.00027 -0.01459 -0.00712 -0.02259 2.04699 A13 2.10133 0.00003 -0.00306 -0.00189 -0.00583 2.09550 A14 1.91099 -0.00052 0.00010 -0.00309 -0.00614 1.90485 A15 2.14632 0.00050 0.00956 0.00862 0.02246 2.16877 A16 1.84973 0.00025 -0.00758 -0.00806 -0.02262 1.82712 A17 1.90992 -0.00007 0.00021 -0.00064 0.00142 1.91133 A18 1.95328 -0.00004 0.00398 0.00507 0.01134 1.96462 A19 1.94069 -0.00031 0.00029 0.00041 0.00235 1.94304 A20 1.94975 -0.00028 0.00139 -0.00036 0.00347 1.95322 A21 1.86156 0.00043 0.00179 0.00361 0.00418 1.86573 A22 1.84894 0.00054 -0.00971 -0.00785 -0.02607 1.82287 A23 1.92810 -0.00025 0.00364 -0.00165 0.00368 1.93179 A24 1.94755 -0.00013 0.00379 0.00721 0.01421 1.96176 A25 1.94286 -0.00051 -0.00116 -0.00275 -0.00174 1.94112 A26 1.94146 -0.00018 0.00184 0.00206 0.00686 1.94832 A27 1.85658 0.00049 0.00181 0.00304 0.00334 1.85992 A28 1.87473 0.00022 -0.00588 -0.00931 -0.02321 1.85152 A29 1.95019 -0.00037 -0.00196 -0.00336 -0.00360 1.94659 A30 1.93621 -0.00010 0.00307 0.00596 0.01176 1.94797 A31 1.89949 -0.00008 -0.00215 -0.00574 -0.00635 1.89314 A32 1.93868 0.00005 0.00511 0.01061 0.01890 1.95758 A33 1.86508 0.00028 0.00191 0.00194 0.00256 1.86765 A34 1.87366 0.00028 -0.00401 -0.00784 -0.01913 1.85454 A35 1.94065 -0.00035 -0.00043 -0.00447 -0.00326 1.93738 A36 1.93005 0.00000 0.00219 0.00740 0.01220 1.94225 A37 1.94036 -0.00031 -0.00144 -0.00405 -0.00357 1.93679 A38 1.92901 0.00001 0.00153 0.00658 0.01047 1.93948 A39 1.85108 0.00036 0.00232 0.00278 0.00390 1.85498 A40 1.85856 0.00011 -0.00888 -0.00757 -0.02451 1.83405 A41 1.94781 0.00004 0.00632 0.00750 0.01668 1.96449 A42 1.92017 -0.00012 0.00072 -0.00229 0.00027 1.92044 A43 1.94039 -0.00010 0.00156 0.00098 0.00537 1.94577 A44 1.94235 -0.00038 -0.00029 -0.00140 0.00027 1.94262 A45 1.85593 0.00043 0.00082 0.00289 0.00230 1.85823 A46 1.85286 -0.00022 -0.00633 -0.00709 -0.02001 1.83285 A47 1.90722 0.00014 0.00237 0.00184 0.00676 1.91398 A48 1.91717 0.00024 0.00726 0.00347 0.01231 1.92948 A49 1.96986 -0.00031 -0.00207 0.00056 0.00048 1.97034 A50 1.93620 -0.00007 0.00028 0.00100 0.00318 1.93939 A51 1.88039 0.00023 -0.00109 0.00037 -0.00214 1.87825 A52 1.98817 0.00175 -0.00611 0.00028 -0.00583 1.98234 A53 1.98816 0.00130 0.00207 0.00087 0.00291 1.99108 A54 1.95036 -0.00028 0.00038 0.00140 0.00175 1.95211 A55 1.84047 -0.00057 0.00442 0.00078 0.00519 1.84566 A56 1.83776 -0.00063 0.00411 0.00071 0.00480 1.84256 A57 1.93692 -0.00039 -0.00031 -0.00045 -0.00078 1.93614 A58 1.91114 0.00059 -0.01152 -0.00357 -0.01509 1.89605 A59 1.97170 0.00187 -0.00426 -0.00079 -0.00505 1.96666 A60 1.87336 -0.00106 0.00389 0.00027 0.00415 1.87751 A61 1.95457 -0.00051 0.00127 0.00069 0.00196 1.95652 A62 1.94150 -0.00029 -0.00035 0.00040 0.00004 1.94154 A63 1.90517 0.00067 -0.00122 -0.00070 -0.00193 1.90324 A64 1.89764 0.00065 -0.00189 -0.00047 -0.00236 1.89527 A65 1.89068 0.00057 -0.00178 -0.00023 -0.00201 1.88866 D1 -2.89072 -0.00056 0.00274 -0.00768 -0.00977 -2.90048 D2 -0.23927 -0.00060 0.01102 -0.00081 0.00758 -0.23169 D3 -0.22433 -0.00048 0.01480 0.00198 0.01379 -0.21055 D4 2.42712 -0.00052 0.02307 0.00885 0.03113 2.45825 D5 0.05433 -0.00002 -0.00480 -0.00516 -0.01010 0.04423 D6 2.64699 0.00043 -0.01231 -0.00546 -0.01494 2.63205 D7 -2.41168 0.00012 -0.00866 -0.00432 -0.01369 -2.42537 D8 0.18099 0.00056 -0.01617 -0.00462 -0.01853 0.16245 D9 -1.03872 0.00009 0.05847 0.06972 0.12860 -0.91013 D10 1.08171 0.00006 0.05841 0.07045 0.12896 1.21066 D11 3.13754 0.00054 0.06377 0.07723 0.14253 -3.00311 D12 0.09959 0.00006 0.05714 0.06839 0.12482 0.22441 D13 2.22003 0.00003 0.05707 0.06912 0.12517 2.34520 D14 -2.00732 0.00051 0.06244 0.07590 0.13875 -1.86858 D15 2.57889 0.00002 0.05136 0.06277 0.11303 2.69193 D16 -1.58386 -0.00001 0.05129 0.06351 0.11339 -1.47047 D17 0.47198 0.00047 0.05666 0.07028 0.12696 0.59894 D18 2.67917 0.00028 0.00316 0.00044 0.00531 2.68448 D19 0.03876 0.00012 -0.01190 -0.00888 -0.02116 0.01760 D20 0.19761 0.00049 -0.00584 -0.00075 -0.00507 0.19254 D21 -2.44281 0.00034 -0.02089 -0.01007 -0.03154 -2.47435 D22 -1.01901 0.00008 0.06727 0.07157 0.13918 -0.87983 D23 -3.12518 0.00051 0.07251 0.08053 0.15475 -2.97042 D24 1.09642 0.00013 0.06553 0.07323 0.13891 1.23533 D25 0.12185 0.00006 0.06562 0.07034 0.13511 0.25695 D26 -1.98432 0.00049 0.07086 0.07930 0.15068 -1.83364 D27 2.23728 0.00012 0.06389 0.07200 0.13484 2.37211 D28 2.61428 0.00008 0.06459 0.06748 0.13077 2.74505 D29 0.50811 0.00051 0.06983 0.07644 0.14635 0.65445 D30 -1.55348 0.00013 0.06285 0.06914 0.13050 -1.42297 D31 -0.18529 -0.00003 -0.04944 -0.06027 -0.10908 -0.29437 D32 1.90886 -0.00029 -0.05334 -0.06474 -0.11832 1.79054 D33 -2.31471 0.00018 -0.04855 -0.05756 -0.10512 -2.41983 D34 0.96283 -0.00025 -0.04601 -0.06040 -0.10638 0.85645 D35 3.05699 -0.00051 -0.04991 -0.06487 -0.11562 2.94136 D36 -1.16659 -0.00004 -0.04513 -0.05769 -0.10243 -1.26901 D37 -2.74908 -0.00039 -0.03241 -0.05378 -0.08582 -2.83489 D38 -0.65492 -0.00065 -0.03631 -0.05825 -0.09506 -0.74998 D39 1.40469 -0.00019 -0.03152 -0.05107 -0.08186 1.32283 D40 0.95924 -0.00030 -0.04447 -0.05717 -0.10172 0.85752 D41 -1.17005 0.00011 -0.03955 -0.05467 -0.09420 -1.26426 D42 3.05376 -0.00039 -0.04386 -0.05825 -0.10307 2.95069 D43 -0.18309 -0.00017 -0.04714 -0.05663 -0.10310 -0.28619 D44 -2.31239 0.00024 -0.04222 -0.05413 -0.09558 -2.40797 D45 1.91143 -0.00026 -0.04653 -0.05771 -0.10445 1.80698 D46 -2.80801 -0.00016 -0.05811 -0.06249 -0.12067 -2.92867 D47 1.34588 0.00026 -0.05320 -0.05999 -0.11315 1.23273 D48 -0.71349 -0.00024 -0.05750 -0.06357 -0.12201 -0.83550 D49 0.24347 0.00018 0.08396 0.10153 0.18496 0.42843 D50 -1.88242 0.00060 0.08863 0.11434 0.20338 -1.67904 D51 2.34914 0.00037 0.08463 0.10901 0.19281 2.54195 D52 -1.83047 0.00028 0.08812 0.10691 0.19542 -1.63505 D53 2.32682 0.00069 0.09278 0.11973 0.21385 2.54067 D54 0.27519 0.00047 0.08878 0.11439 0.20328 0.47847 D55 2.37514 0.00013 0.08474 0.10231 0.18620 2.56135 D56 0.24925 0.00055 0.08940 0.11512 0.20463 0.45388 D57 -1.80238 0.00032 0.08540 0.10978 0.19406 -1.60832 D58 -0.23262 -0.00027 -0.09375 -0.10426 -0.19636 -0.42898 D59 1.84943 -0.00045 -0.10131 -0.11914 -0.22037 1.62907 D60 -2.35444 -0.00041 -0.09813 -0.11492 -0.21160 -2.56603 D61 1.86395 -0.00052 -0.09602 -0.11263 -0.20862 1.65533 D62 -2.33719 -0.00070 -0.10358 -0.12752 -0.23262 -2.56981 D63 -0.25787 -0.00066 -0.10041 -0.12330 -0.22385 -0.48173 D64 -2.35197 -0.00036 -0.09330 -0.10926 -0.20105 -2.55302 D65 -0.26992 -0.00053 -0.10086 -0.12414 -0.22506 -0.49498 D66 1.80939 -0.00049 -0.09768 -0.11992 -0.21629 1.59311 D67 0.25641 0.00027 0.08723 0.09955 0.18591 0.44231 D68 2.34528 0.00012 0.08480 0.09752 0.18155 2.52683 D69 -1.82569 0.00015 0.08214 0.09911 0.18143 -1.64426 D70 -1.85783 0.00063 0.09432 0.11235 0.20689 -1.65094 D71 0.23104 0.00049 0.09190 0.11032 0.20253 0.43357 D72 2.34326 0.00052 0.08923 0.11190 0.20241 2.54567 D73 2.37668 0.00031 0.09033 0.10730 0.19658 2.57326 D74 -1.81764 0.00016 0.08790 0.10527 0.19222 -1.62541 D75 0.29459 0.00019 0.08524 0.10685 0.19210 0.48669 D76 -0.21245 -0.00014 -0.08721 -0.10503 -0.19119 -0.40363 D77 -2.33760 -0.00019 -0.09020 -0.10994 -0.19901 -2.53661 D78 1.88017 -0.00042 -0.09205 -0.11329 -0.20561 1.67456 D79 1.91362 -0.00058 -0.09124 -0.11811 -0.20941 1.70421 D80 -0.21153 -0.00064 -0.09423 -0.12302 -0.21724 -0.42876 D81 -2.27695 -0.00086 -0.09608 -0.12637 -0.22383 -2.50078 D82 -2.31877 -0.00032 -0.08829 -0.11303 -0.20016 -2.51893 D83 1.83927 -0.00038 -0.09128 -0.11794 -0.20799 1.63128 D84 -0.22615 -0.00061 -0.09313 -0.12129 -0.21458 -0.44074 D85 -2.84453 -0.00043 -0.01665 -0.01544 -0.03473 -2.87926 D86 1.38142 -0.00007 -0.00902 -0.00814 -0.01449 1.36692 D87 -0.76225 0.00006 -0.00725 -0.01003 -0.01732 -0.77957 D88 1.21787 0.00009 -0.01127 -0.00780 -0.01908 1.19878 D89 -0.86224 0.00020 -0.01833 -0.01036 -0.02871 -0.89095 D90 -2.93726 -0.00002 -0.00737 -0.00730 -0.01466 -2.95191 D91 1.18108 0.00005 0.00174 -0.00181 -0.00008 1.18100 D92 -2.95913 0.00005 0.00634 0.00098 0.00733 -2.95180 D93 -0.89281 0.00018 -0.00513 -0.00309 -0.00822 -0.90103 D94 -3.13509 -0.00004 -0.01196 -0.01216 -0.02413 3.12396 D95 -1.04438 -0.00019 -0.01022 -0.01245 -0.02266 -1.06703 D96 1.07418 -0.00001 -0.01186 -0.01198 -0.02384 1.05034 Item Value Threshold Converged? Maximum Force 0.003133 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.547382 0.001800 NO RMS Displacement 0.136094 0.001200 NO Predicted change in Energy=-3.258096D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.522286 -5.333422 3.040690 2 6 0 7.936870 -4.165895 2.168758 3 6 0 6.517933 -4.679338 2.115191 4 6 0 6.106105 -5.676136 1.036232 5 6 0 7.934469 -2.786173 2.837790 6 6 0 6.526920 -2.682349 3.512976 7 6 0 7.207292 -6.785665 1.080382 8 6 0 7.815314 -6.743827 2.526329 9 6 0 5.593215 -3.644530 2.715841 10 8 0 4.611138 -4.297025 3.553045 11 6 0 3.523044 -3.478873 3.882034 12 8 0 2.686581 -3.174262 2.796495 13 6 0 1.982863 -4.311068 2.310299 14 1 0 7.447936 -5.160141 4.109332 15 1 0 8.608957 -4.365388 1.338881 16 1 0 5.121900 -6.084003 1.273286 17 1 0 6.029787 -5.216475 0.047851 18 1 0 8.075890 -1.998412 2.096712 19 1 0 8.739892 -2.675866 3.567033 20 1 0 6.556231 -3.011657 4.552080 21 1 0 6.156943 -1.657883 3.513735 22 1 0 7.974885 -6.603962 0.329358 23 1 0 6.788850 -7.767498 0.858406 24 1 0 8.883492 -6.973431 2.518057 25 1 0 7.344998 -7.483600 3.175599 26 1 0 5.054931 -3.109473 1.930526 27 1 0 3.846168 -2.513494 4.283890 28 1 0 2.971815 -4.016421 4.662486 29 1 0 1.351486 -3.979881 1.488779 30 1 0 2.659103 -5.089606 1.948903 31 1 0 1.343304 -4.746643 3.089922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515013 0.000000 3 C 1.514298 1.509925 0.000000 4 C 2.478078 2.629666 1.525570 0.000000 5 C 2.588346 1.533376 2.472407 3.865283 0.000000 6 C 2.870887 2.448630 2.437590 3.908210 1.564561 7 C 2.459886 2.929170 2.445947 1.563846 4.428680 8 C 1.529600 2.605450 2.472721 2.506342 3.971679 9 C 2.584414 2.462487 1.512188 2.685436 2.496622 10 O 3.132316 3.604711 2.418565 3.235927 3.720053 11 C 4.487889 4.784263 3.678615 4.427049 4.585951 12 O 5.301476 5.379863 4.172373 4.588143 5.262381 13 C 5.680130 5.957458 4.554179 4.526343 6.166455 14 H 1.085150 2.234594 2.252260 3.392743 2.736651 15 H 2.239217 1.086367 2.252465 2.841465 2.279382 16 H 3.073913 3.522082 2.151929 1.091426 4.608026 17 H 3.346388 3.039560 2.191049 1.092708 4.161483 18 H 3.509966 2.173131 3.100795 4.304686 1.090763 19 H 2.970220 2.195497 3.325484 4.726882 1.092094 20 H 2.933965 2.986411 2.953142 4.434326 2.211147 21 H 3.949369 3.356669 3.348944 4.720907 2.211231 22 H 3.028274 3.054342 3.002680 2.202923 4.568301 23 H 3.350377 4.000815 3.345092 2.207161 5.481241 24 H 2.194461 2.983348 3.319794 3.404799 4.305346 25 H 2.161689 3.517273 3.110046 3.062461 4.746305 26 H 3.502320 3.078693 2.153822 2.914187 3.036345 27 H 4.797017 4.892653 4.066013 5.065264 4.345085 28 H 5.007145 5.558129 4.416234 5.072292 5.428716 29 H 6.505327 6.623010 5.251077 5.068381 6.824987 30 H 4.990189 5.362499 3.884140 3.613698 5.824552 31 H 6.206976 6.682883 5.266063 5.269334 6.881168 6 7 8 9 10 6 C 0.000000 7 C 4.818466 0.000000 8 C 4.373675 1.569141 0.000000 9 C 1.559814 3.891876 3.818283 0.000000 10 O 2.505794 4.364333 4.160256 1.446076 0.000000 11 C 3.129525 5.688392 5.560706 2.381818 1.400555 12 O 3.937452 6.035239 6.254494 2.945536 2.353059 13 C 4.974697 5.910243 6.323169 3.693694 2.907309 14 H 2.709864 3.445979 2.269125 2.771080 3.016926 15 H 3.448795 2.808777 2.774324 3.392691 4.570530 16 H 4.308311 2.208709 3.043019 2.873001 2.941338 17 H 4.321577 2.216979 3.415226 3.127264 3.891573 18 H 2.207461 4.970430 4.771942 3.042483 4.405568 19 H 2.213642 5.042097 4.299561 3.400649 4.435647 20 H 1.090430 5.169110 4.429227 2.167879 2.536459 21 H 1.089227 5.772225 5.439853 2.213863 3.058779 22 H 5.254624 1.089153 2.207195 4.486189 5.198934 23 H 5.742307 1.090121 2.209864 4.677444 4.903845 24 H 4.995666 2.216261 1.092607 4.684723 5.146587 25 H 4.882118 2.212693 1.090877 4.244830 4.215532 26 H 2.203028 4.343937 4.602524 1.092133 2.059077 27 H 2.794503 6.309600 6.061259 2.605799 2.073715 28 H 3.967353 6.199955 5.954947 3.286254 1.999244 29 H 5.706670 6.506126 7.106123 4.428364 3.871319 30 H 4.816764 4.931223 5.445768 3.359382 2.647999 31 H 5.595548 6.525505 6.796565 4.406397 3.330973 11 12 13 14 15 11 C 0.000000 12 O 1.403871 0.000000 13 C 2.352670 1.422651 0.000000 14 H 4.275875 5.323322 5.815880 0.000000 15 H 5.755001 6.214335 6.697142 3.107249 0.000000 16 H 4.018533 4.088710 3.751300 3.782475 3.888123 17 H 4.899385 4.785678 4.723984 4.302319 3.007195 18 H 5.109554 5.560303 6.520657 3.800197 2.541858 19 H 5.287679 6.122475 7.064751 2.852168 2.799337 20 H 3.141254 4.252377 5.256400 2.367941 4.046099 21 H 3.223208 3.854510 5.090245 3.779843 4.251229 22 H 6.496659 6.768735 6.714597 4.080503 2.536217 23 H 6.180625 6.456209 6.095278 4.219150 3.888187 24 H 6.542689 7.274127 7.399326 2.807312 2.875363 25 H 5.580700 6.357276 6.290166 2.506175 3.833324 26 H 2.508289 2.522535 3.320491 3.831306 3.815556 27 H 1.094465 1.998399 3.255493 4.473024 5.898028 28 H 1.096320 2.067005 2.568584 4.652927 6.553281 29 H 3.270221 2.035098 1.087758 6.739957 7.269248 30 H 2.660423 2.094686 1.092716 5.254079 6.024730 31 H 2.643095 2.088750 1.098442 6.202960 7.483396 16 17 18 19 20 16 H 0.000000 17 H 1.754582 0.000000 18 H 5.108438 4.329006 0.000000 19 H 5.474170 5.117031 1.749767 0.000000 20 H 4.716683 5.042463 3.060206 2.418977 0.000000 21 H 5.067688 4.969114 2.409621 2.776825 1.752226 22 H 3.049734 2.405779 4.934048 5.147593 5.722641 23 H 2.405203 2.782247 6.039224 6.088346 6.026223 24 H 4.060801 4.163225 5.057723 4.426064 5.024843 25 H 3.243428 4.080740 5.637861 5.021281 4.745010 26 H 3.047011 2.989024 3.223083 4.055257 3.022583 27 H 4.841462 5.478897 4.789531 4.948614 2.768489 28 H 4.514913 5.664466 6.058642 6.022277 3.724215 29 H 4.323170 5.048955 7.036577 7.785123 6.116424 30 H 2.740557 3.871899 6.238502 6.739472 5.126598 31 H 4.400737 5.606966 7.339411 7.695796 5.685305 21 22 23 24 25 21 H 0.000000 22 H 6.157018 0.000000 23 H 6.691598 1.743671 0.000000 24 H 6.056443 2.398433 2.787922 0.000000 25 H 5.955232 3.044932 2.399851 1.749171 0.000000 26 H 2.414144 4.827144 5.084596 5.471128 5.091915 27 H 2.581645 7.029691 6.928050 6.955849 6.178354 28 H 4.126423 7.106482 6.565925 6.949130 5.775542 29 H 5.708287 7.217997 6.656452 8.170182 7.144480 30 H 5.143958 5.759665 5.041339 6.528074 5.403110 31 H 5.735083 7.419449 6.615074 7.882896 6.596863 26 27 28 29 30 26 H 0.000000 27 H 2.711940 0.000000 28 H 3.553242 1.779499 0.000000 29 H 3.829916 4.023229 3.563596 0.000000 30 H 3.108256 3.673913 2.934799 1.775688 0.000000 31 H 4.219088 3.560455 2.378703 1.775289 1.775071 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 1.859688 0.163143 0.804259 2 6 0 1.985587 0.902665 -0.511994 3 6 0 0.871463 -0.096891 -0.313279 4 6 0 1.035447 -1.531822 -0.804651 5 6 0 1.379274 2.310294 -0.559004 6 6 0 -0.071114 2.129277 -0.000920 7 6 0 2.429691 -1.981422 -0.257332 8 6 0 2.716361 -1.088707 1.000875 9 6 0 -0.449134 0.637560 -0.255679 10 8 0 -1.271467 0.078448 0.794224 11 6 0 -2.617696 0.456007 0.712532 12 8 0 -3.300276 -0.090627 -0.385706 13 6 0 -3.460896 -1.500613 -0.285319 14 1 0 1.540169 0.732354 1.671125 15 1 0 2.821185 0.649875 -1.158573 16 1 0 0.232027 -2.149796 -0.399888 17 1 0 0.979713 -1.611266 -1.893041 18 1 0 1.364301 2.689365 -1.581669 19 1 0 1.950919 3.029585 0.031345 20 1 0 -0.113436 2.317935 1.072232 21 1 0 -0.771402 2.817016 -0.473179 22 1 0 3.205036 -1.852800 -1.011355 23 1 0 2.429748 -3.039839 0.003660 24 1 0 3.780301 -0.858131 1.093921 25 1 0 2.428525 -1.597643 1.921825 26 1 0 -0.992117 0.524374 -1.196483 27 1 0 -2.731602 1.540510 0.619082 28 1 0 -3.074338 0.135829 1.656396 29 1 0 -4.011334 -1.831783 -1.163136 30 1 0 -2.501357 -2.022097 -0.248360 31 1 0 -4.034420 -1.773015 0.611030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592738 0.5530518 0.4382176 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 866.8831521797 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) = -580.434084598 A.U. after 12 cycles Convg = 0.3054D-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 0.002628332 -0.001018551 -0.002517313 2 6 0.000242240 0.000494245 0.003059612 3 6 -0.005696225 -0.003441259 -0.001045049 4 6 0.008656938 0.000153309 0.004016597 5 6 -0.007392606 -0.007444786 0.002943920 6 6 0.003135448 -0.000822966 -0.008194218 7 6 -0.005832000 0.001797245 0.009287392 8 6 -0.002407600 0.007405039 -0.007553171 9 6 0.001732601 -0.001435817 0.004325444 10 8 0.004730241 0.001288214 -0.002592708 11 6 -0.000963846 0.001341659 0.002404145 12 8 -0.001932462 -0.001545239 -0.001426626 13 6 -0.000101122 0.000292893 0.001113434 14 1 0.001427327 -0.002611304 0.001570768 15 1 0.002230296 0.002392045 -0.000168873 16 1 -0.001970136 -0.002050389 0.002326382 17 1 0.000120469 0.000819802 -0.002732491 18 1 -0.001377372 0.001469102 -0.003384103 19 1 0.001767985 0.000445989 0.002237500 20 1 0.000822486 -0.002044026 0.001985368 21 1 -0.000787402 0.002905418 0.000267905 22 1 0.002713335 0.002774237 -0.001425711 23 1 -0.000603040 -0.002618599 -0.001176823 24 1 0.002556545 -0.000574851 -0.000478327 25 1 -0.003490212 -0.001151520 0.001346714 26 1 -0.000390654 0.002143854 -0.002965433 27 1 0.001029853 0.002679033 -0.000921704 28 1 -0.001082854 -0.002695355 0.000813158 29 1 -0.001163820 0.002172789 -0.002054937 30 1 0.002018353 -0.000979352 -0.000522785 31 1 -0.000621098 -0.000140858 0.001461935 ------------------------------------------------------------------- Cartesian Forces: Max 0.009287392 RMS 0.003030295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006688238 RMS 0.001540802 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 4 5 DE= -2.59D-03 DEPred=-3.26D-03 R= 7.95D-01 SS= 1.41D+00 RLast= 1.43D+00 DXNew= 2.4000D+00 4.2793D+00 Trust test= 7.95D-01 RLast= 1.43D+00 DXMaxT set to 2.40D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00130 0.00596 0.01159 0.01246 0.01395 Eigenvalues --- 0.01543 0.01673 0.01737 0.01878 0.01992 Eigenvalues --- 0.02518 0.02942 0.03227 0.03500 0.03980 Eigenvalues --- 0.04473 0.04891 0.05116 0.05175 0.05615 Eigenvalues --- 0.05654 0.05749 0.05857 0.06314 0.06850 Eigenvalues --- 0.07217 0.07282 0.07308 0.07328 0.07393 Eigenvalues --- 0.07611 0.07797 0.08748 0.08764 0.09793 Eigenvalues --- 0.10042 0.10171 0.10384 0.10527 0.10858 Eigenvalues --- 0.11541 0.12615 0.12955 0.14704 0.14828 Eigenvalues --- 0.15018 0.16000 0.16017 0.16298 0.19198 Eigenvalues --- 0.19776 0.22056 0.22316 0.24791 0.25080 Eigenvalues --- 0.27035 0.28474 0.28895 0.28921 0.29345 Eigenvalues --- 0.30853 0.31145 0.31405 0.31868 0.31991 Eigenvalues --- 0.32099 0.32245 0.32343 0.32367 0.32374 Eigenvalues --- 0.32377 0.32386 0.32398 0.32446 0.32460 Eigenvalues --- 0.32467 0.32484 0.32531 0.32616 0.32912 Eigenvalues --- 0.34321 0.34330 0.41485 0.43723 0.45377 Eigenvalues --- 0.46847 0.586021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29224300D-03 EMin= 1.30387902D-03 Quartic linear search produced a step of 0.08224. Iteration 1 RMS(Cart)= 0.02890487 RMS(Int)= 0.00046759 Iteration 2 RMS(Cart)= 0.00053878 RMS(Int)= 0.00016723 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86296 -0.00033 0.00091 -0.00153 -0.00048 2.86248 R2 2.86161 0.00021 -0.00020 0.00484 0.00455 2.86615 R3 2.89053 -0.00468 0.00003 -0.00413 -0.00413 2.88639 R4 2.05064 0.00103 -0.00021 0.00009 -0.00012 2.05051 R5 2.85334 0.00016 -0.00055 0.00367 0.00303 2.85637 R6 2.89766 -0.00461 0.00032 -0.00334 -0.00303 2.89463 R7 2.05294 0.00107 -0.00024 0.00035 0.00011 2.05304 R8 2.88291 -0.00433 0.00039 -0.00323 -0.00282 2.88009 R9 2.85762 -0.00081 -0.00021 0.00107 0.00085 2.85847 R10 2.95524 -0.00550 0.00050 -0.00993 -0.00940 2.94584 R11 2.06250 0.00304 -0.00028 0.00330 0.00302 2.06552 R12 2.06492 0.00281 -0.00032 0.00304 0.00271 2.06763 R13 2.95659 -0.00587 0.00063 -0.01055 -0.00991 2.94668 R14 2.06124 0.00318 -0.00024 0.00362 0.00338 2.06462 R15 2.06376 0.00285 -0.00032 0.00301 0.00269 2.06645 R16 2.94762 -0.00278 -0.00001 -0.00754 -0.00753 2.94009 R17 2.06061 0.00254 -0.00023 0.00279 0.00256 2.06318 R18 2.05834 0.00300 -0.00032 0.00305 0.00272 2.06106 R19 2.96525 -0.00669 0.00067 -0.01149 -0.01080 2.95445 R20 2.05820 0.00336 -0.00033 0.00373 0.00340 2.06160 R21 2.06003 0.00283 -0.00025 0.00337 0.00312 2.06315 R22 2.06473 0.00262 -0.00029 0.00281 0.00252 2.06725 R23 2.06146 0.00308 -0.00024 0.00361 0.00337 2.06483 R24 2.73269 -0.00338 0.00059 -0.00289 -0.00230 2.73039 R25 2.06383 0.00337 -0.00037 0.00378 0.00341 2.06724 R26 2.64667 0.00304 -0.00044 0.00186 0.00142 2.64808 R27 2.65293 0.00215 -0.00013 0.00204 0.00192 2.65485 R28 2.06824 0.00232 -0.00012 0.00288 0.00276 2.07100 R29 2.07174 0.00245 -0.00013 0.00293 0.00280 2.07455 R30 2.68842 -0.00114 0.00014 -0.00097 -0.00083 2.68759 R31 2.05557 0.00289 -0.00023 0.00349 0.00326 2.05883 R32 2.06493 0.00212 -0.00020 0.00220 0.00200 2.06693 R33 2.07575 0.00145 -0.00013 0.00161 0.00147 2.07723 A1 2.05401 0.00077 0.00063 0.00135 0.00197 2.05598 A2 2.05157 0.00006 -0.00120 0.00270 0.00140 2.05297 A3 1.89633 -0.00068 0.00005 -0.00402 -0.00414 1.89220 A4 2.07997 0.00090 -0.00155 0.00732 0.00575 2.08573 A5 2.08463 -0.00069 0.00128 -0.00466 -0.00320 2.08143 A6 2.02849 0.00144 -0.00021 0.00485 0.00470 2.03319 A7 2.05717 -0.00040 -0.00096 0.00001 -0.00106 2.05612 A8 1.89650 -0.00065 -0.00033 -0.00411 -0.00459 1.89191 A9 2.08499 0.00091 -0.00116 0.00581 0.00464 2.08962 A10 2.09382 -0.00085 0.00162 -0.00457 -0.00281 2.09100 A11 1.90611 -0.00157 -0.00067 -0.00516 -0.00611 1.90000 A12 2.04699 0.00167 -0.00186 0.01031 0.00838 2.05537 A13 2.09550 0.00053 -0.00048 0.00352 0.00294 2.09844 A14 1.90485 -0.00111 -0.00051 -0.00508 -0.00585 1.89900 A15 2.16877 0.00049 0.00185 -0.00059 0.00166 2.17043 A16 1.82712 0.00113 -0.00186 0.00071 -0.00185 1.82526 A17 1.91133 -0.00057 0.00012 -0.00454 -0.00426 1.90707 A18 1.96462 -0.00004 0.00093 0.00509 0.00624 1.97086 A19 1.94304 -0.00064 0.00019 -0.00662 -0.00629 1.93675 A20 1.95322 -0.00076 0.00029 0.00039 0.00093 1.95415 A21 1.86573 0.00082 0.00034 0.00450 0.00473 1.87046 A22 1.82287 0.00189 -0.00214 0.00508 0.00220 1.82507 A23 1.93179 -0.00106 0.00030 -0.00914 -0.00875 1.92304 A24 1.96176 -0.00026 0.00117 0.00670 0.00812 1.96987 A25 1.94112 -0.00136 -0.00014 -0.01171 -0.01170 1.92942 A26 1.94832 -0.00032 0.00056 0.00377 0.00452 1.95284 A27 1.85992 0.00102 0.00027 0.00465 0.00485 1.86476 A28 1.85152 0.00030 -0.00191 -0.00421 -0.00679 1.84474 A29 1.94659 -0.00077 -0.00030 -0.00619 -0.00641 1.94018 A30 1.94797 0.00012 0.00097 0.00418 0.00540 1.95337 A31 1.89314 -0.00012 -0.00052 -0.00353 -0.00401 1.88913 A32 1.95758 0.00002 0.00155 0.00555 0.00738 1.96496 A33 1.86765 0.00041 0.00021 0.00384 0.00396 1.87161 A34 1.85454 0.00051 -0.00157 -0.00298 -0.00529 1.84925 A35 1.93738 -0.00082 -0.00027 -0.00795 -0.00815 1.92923 A36 1.94225 0.00018 0.00100 0.00661 0.00788 1.95013 A37 1.93679 -0.00065 -0.00029 -0.00713 -0.00732 1.92947 A38 1.93948 0.00021 0.00086 0.00660 0.00769 1.94717 A39 1.85498 0.00053 0.00032 0.00474 0.00499 1.85996 A40 1.83405 0.00104 -0.00202 0.00149 -0.00130 1.83275 A41 1.96449 -0.00010 0.00137 0.00612 0.00775 1.97224 A42 1.92044 -0.00065 0.00002 -0.00662 -0.00648 1.91396 A43 1.94577 -0.00008 0.00044 0.00291 0.00361 1.94937 A44 1.94262 -0.00121 0.00002 -0.00975 -0.00959 1.93303 A45 1.85823 0.00092 0.00019 0.00527 0.00536 1.86359 A46 1.83285 -0.00007 -0.00165 0.00225 0.00000 1.83285 A47 1.91398 0.00011 0.00056 0.00182 0.00261 1.91659 A48 1.92948 -0.00032 0.00101 -0.00292 -0.00178 1.92769 A49 1.97034 0.00000 0.00004 0.00054 0.00075 1.97109 A50 1.93939 -0.00035 0.00026 -0.00620 -0.00575 1.93363 A51 1.87825 0.00058 -0.00018 0.00432 0.00401 1.88227 A52 1.98234 0.00346 -0.00048 0.00366 0.00318 1.98553 A53 1.99108 0.00105 0.00024 0.00158 0.00181 1.99289 A54 1.95211 -0.00011 0.00014 -0.00015 0.00000 1.95211 A55 1.84566 -0.00118 0.00043 -0.00210 -0.00167 1.84400 A56 1.84256 -0.00121 0.00039 -0.00212 -0.00173 1.84084 A57 1.93614 -0.00019 -0.00006 -0.00015 -0.00021 1.93593 A58 1.89605 0.00177 -0.00124 0.00316 0.00192 1.89797 A59 1.96666 0.00325 -0.00042 0.00483 0.00441 1.97107 A60 1.87751 -0.00177 0.00034 -0.00354 -0.00320 1.87431 A61 1.95652 -0.00085 0.00016 -0.00238 -0.00222 1.95430 A62 1.94154 -0.00033 0.00000 -0.00122 -0.00121 1.94033 A63 1.90324 0.00106 -0.00016 0.00263 0.00247 1.90571 A64 1.89527 0.00107 -0.00019 0.00250 0.00230 1.89757 A65 1.88866 0.00091 -0.00017 0.00222 0.00205 1.89071 D1 -2.90048 -0.00270 -0.00080 -0.01226 -0.01352 -2.91400 D2 -0.23169 -0.00252 0.00062 -0.01289 -0.01251 -0.24420 D3 -0.21055 -0.00258 0.00113 -0.01487 -0.01400 -0.22455 D4 2.45825 -0.00240 0.00256 -0.01550 -0.01299 2.44526 D5 0.04423 0.00009 -0.00083 0.00257 0.00174 0.04597 D6 2.63205 0.00108 -0.00123 0.00894 0.00798 2.64003 D7 -2.42537 0.00104 -0.00113 0.00666 0.00547 -2.41989 D8 0.16245 0.00203 -0.00152 0.01303 0.01171 0.17416 D9 -0.91013 -0.00054 0.01058 0.01032 0.02095 -0.88918 D10 1.21066 -0.00002 0.01061 0.01835 0.02899 1.23965 D11 -3.00311 0.00063 0.01172 0.02446 0.03633 -2.96678 D12 0.22441 -0.00063 0.01027 0.00972 0.01990 0.24431 D13 2.34520 -0.00010 0.01029 0.01775 0.02794 2.37314 D14 -1.86858 0.00054 0.01141 0.02387 0.03528 -1.83329 D15 2.69193 -0.00087 0.00930 0.01098 0.02019 2.71211 D16 -1.47047 -0.00035 0.00933 0.01902 0.02823 -1.44224 D17 0.59894 0.00030 0.01044 0.02513 0.03557 0.63451 D18 2.68448 0.00036 0.00044 0.00167 0.00229 2.68677 D19 0.01760 0.00043 -0.00174 0.00619 0.00442 0.02202 D20 0.19254 0.00154 -0.00042 0.00772 0.00746 0.20000 D21 -2.47435 0.00161 -0.00259 0.01224 0.00960 -2.46475 D22 -0.87983 -0.00069 0.01145 0.00150 0.01301 -0.86682 D23 -2.97042 0.00037 0.01273 0.01711 0.02999 -2.94043 D24 1.23533 -0.00002 0.01142 0.01301 0.02449 1.25982 D25 0.25695 -0.00060 0.01111 0.00233 0.01336 0.27032 D26 -1.83364 0.00046 0.01239 0.01794 0.03035 -1.80330 D27 2.37211 0.00007 0.01109 0.01383 0.02484 2.39696 D28 2.74505 -0.00102 0.01076 0.00077 0.01142 2.75648 D29 0.65445 0.00004 0.01204 0.01638 0.02841 0.68286 D30 -1.42297 -0.00035 0.01073 0.01227 0.02290 -1.40007 D31 -0.29437 0.00054 -0.00897 -0.01383 -0.02272 -0.31710 D32 1.79054 0.00013 -0.00973 -0.02348 -0.03322 1.75733 D33 -2.41983 0.00075 -0.00865 -0.01765 -0.02619 -2.44602 D34 0.85645 -0.00039 -0.00875 -0.01859 -0.02733 0.82912 D35 2.94136 -0.00080 -0.00951 -0.02823 -0.03782 2.90354 D36 -1.26901 -0.00018 -0.00842 -0.02241 -0.03080 -1.29981 D37 -2.83489 -0.00092 -0.00706 -0.02481 -0.03182 -2.86672 D38 -0.74998 -0.00132 -0.00782 -0.03445 -0.04231 -0.79229 D39 1.32283 -0.00070 -0.00673 -0.02863 -0.03529 1.28754 D40 0.85752 -0.00011 -0.00837 -0.01499 -0.02340 0.83412 D41 -1.26426 -0.00014 -0.00775 -0.01791 -0.02570 -1.28995 D42 2.95069 -0.00073 -0.00848 -0.02257 -0.03117 2.91952 D43 -0.28619 0.00033 -0.00848 -0.01176 -0.02018 -0.30637 D44 -2.40797 0.00031 -0.00786 -0.01469 -0.02247 -2.43044 D45 1.80698 -0.00028 -0.00859 -0.01935 -0.02795 1.77903 D46 -2.92867 0.00043 -0.00992 -0.00830 -0.01823 -2.94690 D47 1.23273 0.00040 -0.00931 -0.01123 -0.02052 1.21221 D48 -0.83550 -0.00019 -0.01003 -0.01588 -0.02600 -0.86150 D49 0.42843 -0.00054 0.01521 0.02025 0.03544 0.46386 D50 -1.67904 0.00040 0.01673 0.03526 0.05201 -1.62703 D51 2.54195 0.00015 0.01586 0.03021 0.04601 2.58795 D52 -1.63505 -0.00020 0.01607 0.02858 0.04470 -1.59035 D53 2.54067 0.00074 0.01759 0.04358 0.06127 2.60194 D54 0.47847 0.00049 0.01672 0.03854 0.05527 0.53374 D55 2.56135 -0.00029 0.01531 0.02712 0.04237 2.60372 D56 0.45388 0.00065 0.01683 0.04212 0.05894 0.51282 D57 -1.60832 0.00040 0.01596 0.03708 0.05294 -1.55538 D58 -0.42898 0.00046 -0.01615 -0.00954 -0.02554 -0.45452 D59 1.62907 0.00009 -0.01812 -0.01961 -0.03770 1.59136 D60 -2.56603 0.00017 -0.01740 -0.01609 -0.03338 -2.59941 D61 1.65533 -0.00039 -0.01716 -0.02343 -0.04056 1.61477 D62 -2.56981 -0.00076 -0.01913 -0.03350 -0.05272 -2.62253 D63 -0.48173 -0.00068 -0.01841 -0.02998 -0.04840 -0.53012 D64 -2.55302 -0.00023 -0.01654 -0.02287 -0.03929 -2.59231 D65 -0.49498 -0.00060 -0.01851 -0.03294 -0.05145 -0.54642 D66 1.59311 -0.00052 -0.01779 -0.02942 -0.04712 1.54599 D67 0.44231 -0.00062 0.01529 0.01283 0.02803 0.47035 D68 2.52683 -0.00052 0.01493 0.01677 0.03162 2.55845 D69 -1.64426 -0.00002 0.01492 0.01824 0.03318 -1.61108 D70 -1.65094 0.00018 0.01702 0.02429 0.04130 -1.60964 D71 0.43357 0.00028 0.01666 0.02822 0.04489 0.47847 D72 2.54567 0.00078 0.01665 0.02970 0.04644 2.59212 D73 2.57326 -0.00026 0.01617 0.01851 0.03459 2.60785 D74 -1.62541 -0.00016 0.01581 0.02245 0.03818 -1.58724 D75 0.48669 0.00034 0.01580 0.02392 0.03973 0.52642 D76 -0.40363 0.00073 -0.01572 -0.01863 -0.03427 -0.43790 D77 -2.53661 0.00024 -0.01637 -0.02866 -0.04494 -2.58155 D78 1.67456 -0.00006 -0.01691 -0.03077 -0.04770 1.62686 D79 1.70421 -0.00031 -0.01722 -0.03416 -0.05137 1.65284 D80 -0.42876 -0.00080 -0.01787 -0.04419 -0.06204 -0.49081 D81 -2.50078 -0.00111 -0.01841 -0.04630 -0.06480 -2.56558 D82 -2.51893 0.00007 -0.01646 -0.02860 -0.04496 -2.56389 D83 1.63128 -0.00042 -0.01711 -0.03863 -0.05563 1.57565 D84 -0.44074 -0.00073 -0.01765 -0.04074 -0.05839 -0.49913 D85 -2.87926 0.00004 -0.00286 0.00576 0.00266 -2.87660 D86 1.36692 0.00005 -0.00119 0.00143 0.00048 1.36741 D87 -0.77957 0.00007 -0.00142 0.00586 0.00443 -0.77514 D88 1.19878 -0.00002 -0.00157 -0.00260 -0.00417 1.19461 D89 -0.89095 0.00089 -0.00236 -0.00085 -0.00321 -0.89416 D90 -2.95191 -0.00045 -0.00121 -0.00329 -0.00450 -2.95641 D91 1.18100 -0.00023 -0.00001 -0.00217 -0.00217 1.17882 D92 -2.95180 -0.00058 0.00060 -0.00288 -0.00228 -2.95408 D93 -0.90103 0.00072 -0.00068 -0.00043 -0.00111 -0.90214 D94 3.12396 0.00011 -0.00198 -0.00307 -0.00506 3.11890 D95 -1.06703 -0.00024 -0.00186 -0.00355 -0.00541 -1.07245 D96 1.05034 0.00010 -0.00196 -0.00323 -0.00519 1.04515 Item Value Threshold Converged? Maximum Force 0.006688 0.000450 NO RMS Force 0.001541 0.000300 NO Maximum Displacement 0.129600 0.001800 NO RMS Displacement 0.028925 0.001200 NO Predicted change in Energy=-7.542135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.539289 -5.338464 3.041324 2 6 0 7.931597 -4.167729 2.163848 3 6 0 6.514671 -4.692866 2.128225 4 6 0 6.096772 -5.701962 1.065258 5 6 0 7.918350 -2.785116 2.823042 6 6 0 6.528446 -2.698342 3.524544 7 6 0 7.223955 -6.778655 1.081595 8 6 0 7.828839 -6.745722 2.522890 9 6 0 5.593922 -3.652530 2.726546 10 8 0 4.603066 -4.295843 3.558398 11 6 0 3.516578 -3.472140 3.881988 12 8 0 2.687748 -3.158060 2.791990 13 6 0 1.979844 -4.285324 2.291160 14 1 0 7.483547 -5.168625 4.111585 15 1 0 8.599091 -4.361508 1.328853 16 1 0 5.134031 -6.139364 1.341868 17 1 0 5.974721 -5.252242 0.075306 18 1 0 8.014336 -2.004860 2.064324 19 1 0 8.741050 -2.643216 3.529309 20 1 0 6.583648 -3.056531 4.554423 21 1 0 6.152426 -1.675091 3.557997 22 1 0 7.988639 -6.543477 0.339892 23 1 0 6.840387 -7.769363 0.829925 24 1 0 8.895393 -6.988951 2.519417 25 1 0 7.339550 -7.482006 3.165065 26 1 0 5.066948 -3.109057 1.936839 27 1 0 3.842567 -2.508106 4.288712 28 1 0 2.956894 -4.011131 4.657498 29 1 0 1.353059 -3.937931 1.470529 30 1 0 2.655692 -5.062617 1.923210 31 1 0 1.335545 -4.725569 3.065339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514758 0.000000 3 C 1.516703 1.511528 0.000000 4 C 2.473423 2.631986 1.524077 0.000000 5 C 2.590544 1.531774 2.468319 3.862117 0.000000 6 C 2.868021 2.445286 2.434753 3.905914 1.559317 7 C 2.452372 2.913582 2.439064 1.558870 4.411709 8 C 1.527413 2.604903 2.469214 2.492827 3.972972 9 C 2.593436 2.459021 1.512636 2.685686 2.482879 10 O 3.158453 3.611136 2.420177 3.228633 3.716740 11 C 4.513544 4.788345 3.681633 4.423062 4.579189 12 O 5.324827 5.376983 4.176309 4.590695 5.243973 13 C 5.707826 5.954276 4.556017 4.523140 6.148120 14 H 1.085086 2.235223 2.258050 3.389352 2.744178 15 H 2.238344 1.086423 2.256901 2.850948 2.276185 16 H 3.052025 3.519853 2.148692 1.093024 4.604051 17 H 3.354486 3.060643 2.195205 1.094144 4.173064 18 H 3.506154 2.166738 3.078710 4.282960 1.092550 19 H 2.991107 2.200872 3.334796 4.734942 1.093518 20 H 2.899989 2.960841 2.927250 4.405636 2.202902 21 H 3.951030 3.364870 3.358934 4.736300 2.211516 22 H 2.991941 2.995705 2.965717 2.193961 4.505137 23 H 3.359765 3.992725 3.355072 2.209636 5.475148 24 H 2.198980 3.002436 3.330597 3.406347 4.326549 25 H 2.156381 3.512461 3.087841 3.020305 4.744762 26 H 3.507508 3.062439 2.154294 2.922901 3.003463 27 H 4.820026 4.897914 4.071980 5.066834 4.340154 28 H 5.037079 5.566909 4.418117 5.061810 5.429953 29 H 6.534396 6.618962 5.257825 5.077288 6.801568 30 H 5.017548 5.356669 3.882069 3.603591 5.804505 31 H 6.233991 6.680701 5.263325 5.255753 6.867124 6 7 8 9 10 6 C 0.000000 7 C 4.806317 0.000000 8 C 4.367564 1.563427 0.000000 9 C 1.555831 3.890441 3.821541 0.000000 10 O 2.502048 4.378124 4.180885 1.444861 0.000000 11 C 3.130156 5.702621 5.582033 2.383893 1.401305 12 O 3.936869 6.050730 6.274915 2.948666 2.355924 13 C 4.972879 5.931311 6.349646 3.694800 2.913296 14 H 2.712772 3.440992 2.265042 2.790621 3.060219 15 H 3.445976 2.791906 2.775516 3.389283 4.576396 16 H 4.306866 2.200958 3.004077 2.883258 2.931466 17 H 4.327385 2.214304 3.414515 3.119802 3.863686 18 H 2.195685 4.937568 4.766599 3.001960 4.372371 19 H 2.213296 5.039319 4.321523 3.401111 4.455887 20 H 1.091786 5.130764 4.391783 2.162385 2.539816 21 H 1.090667 5.772964 5.439955 2.216642 3.044480 22 H 5.201849 1.090951 2.198163 4.448412 5.183893 23 H 5.750959 1.091771 2.211563 4.700975 4.951314 24 H 5.002203 2.214783 1.093941 4.698331 5.172657 25 H 4.865239 2.202024 1.092660 4.231359 4.218375 26 H 2.196695 4.341667 4.604002 1.093939 2.062304 27 H 2.798944 6.321153 6.079958 2.610998 2.075505 28 H 3.970262 6.217240 5.980835 3.288021 1.999741 29 H 5.704401 6.533636 7.136308 4.432149 3.879413 30 H 4.811682 4.951982 5.473017 3.356618 2.655946 31 H 5.593454 6.543987 6.821887 4.404539 3.332336 11 12 13 14 15 11 C 0.000000 12 O 1.404886 0.000000 13 C 2.356598 1.422210 0.000000 14 H 4.320605 5.365016 5.863866 0.000000 15 H 5.756858 6.207499 6.689266 3.104750 0.000000 16 H 4.022741 4.120112 3.779883 3.759507 3.894558 17 H 4.868477 4.750807 4.669474 4.309884 3.041728 18 H 5.068200 5.498356 6.455003 3.805578 2.537054 19 H 5.301567 6.119736 7.067067 2.880634 2.795475 20 H 3.167305 4.277210 5.275159 2.338133 4.021104 21 H 3.206564 3.845772 5.082188 3.779302 4.262873 22 H 6.479112 6.750799 6.709122 4.046111 2.472183 23 H 6.231286 6.508320 6.156185 4.236365 3.867228 24 H 6.569338 7.299649 7.428762 2.800338 2.899775 25 H 5.586423 6.361993 6.301502 2.503671 3.833487 26 H 2.513778 2.528691 3.322553 3.848545 3.796619 27 H 1.095926 1.999056 3.258597 4.512923 5.900880 28 H 1.097803 2.068887 2.574755 4.704083 6.560261 29 H 3.273058 2.033679 1.089485 6.787685 7.259785 30 H 2.666000 2.093596 1.093775 5.301737 6.014051 31 H 2.644787 2.088122 1.099222 6.252108 7.477100 16 17 18 19 20 16 H 0.000000 17 H 1.760093 0.000000 18 H 5.090405 4.319920 0.000000 19 H 5.478917 5.137093 1.755503 0.000000 20 H 4.682495 5.025379 3.058345 2.424061 0.000000 21 H 5.087051 4.995671 2.409672 2.763886 1.757042 22 H 3.052220 2.406898 4.855242 5.094167 5.647572 23 H 2.414671 2.766718 6.010939 6.097260 6.012370 24 H 4.031906 4.185709 5.081784 4.464204 4.994931 25 H 3.160862 4.047372 5.627263 5.050818 4.699631 26 H 3.088892 2.980370 3.150016 4.031376 3.025704 27 H 4.851577 5.461607 4.754452 4.958839 2.808006 28 H 4.501411 5.625311 6.027221 6.049831 3.751697 29 H 4.377055 5.003381 6.961463 7.777999 6.135661 30 H 2.763965 3.803506 6.171293 6.742747 5.135806 31 H 4.404278 5.544334 7.280833 7.706682 5.704879 21 22 23 24 25 21 H 0.000000 22 H 6.117930 0.000000 23 H 6.712363 1.749689 0.000000 24 H 6.069565 2.402287 2.772449 0.000000 25 H 5.940027 3.046925 2.405122 1.755167 0.000000 26 H 2.421296 4.783489 5.107720 5.481785 5.078971 27 H 2.561895 7.004806 6.973590 6.981362 6.183135 28 H 4.108212 7.097390 6.622397 6.978865 5.786363 29 H 5.701920 7.217903 6.723170 8.203395 7.160306 30 H 5.135661 5.756749 5.102295 6.557445 5.416103 31 H 5.722802 7.415963 6.675706 7.910260 6.607266 26 27 28 29 30 26 H 0.000000 27 H 2.718741 0.000000 28 H 3.559220 1.783116 0.000000 29 H 3.833725 4.022960 3.568532 0.000000 30 H 3.103343 3.678287 2.944941 1.779520 0.000000 31 H 4.220188 3.563557 2.382050 1.778791 1.777878 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 1.879551 0.173725 0.798707 2 6 0 1.977273 0.903592 -0.525014 3 6 0 0.870453 -0.100869 -0.299796 4 6 0 1.033956 -1.541275 -0.770233 5 6 0 1.356319 2.302726 -0.581330 6 6 0 -0.073710 2.121412 0.013322 7 6 0 2.448921 -1.960019 -0.267634 8 6 0 2.737992 -1.075287 0.988547 9 6 0 -0.450561 0.633805 -0.242839 10 8 0 -1.277342 0.074502 0.801784 11 6 0 -2.624806 0.449798 0.717236 12 8 0 -3.304950 -0.091806 -0.386291 13 6 0 -3.464620 -1.502454 -0.301085 14 1 0 1.579112 0.748023 1.668953 15 1 0 2.806085 0.653792 -1.181509 16 1 0 0.257566 -2.160254 -0.313303 17 1 0 0.936386 -1.649073 -1.854673 18 1 0 1.300286 2.648876 -1.616079 19 1 0 1.936096 3.047458 -0.029049 20 1 0 -0.077128 2.294028 1.091371 21 1 0 -0.789153 2.816634 -0.427543 22 1 0 3.197653 -1.783144 -1.041126 23 1 0 2.494267 -3.024199 -0.027992 24 1 0 3.803917 -0.850302 1.088012 25 1 0 2.438024 -1.591994 1.903390 26 1 0 -0.988408 0.526980 -1.189417 27 1 0 -2.740835 1.535897 0.627900 28 1 0 -3.083167 0.122348 1.659496 29 1 0 -4.018750 -1.821304 -1.183270 30 1 0 -2.502666 -2.022285 -0.273442 31 1 0 -4.035565 -1.783972 0.595049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2673903 0.5507379 0.4374887 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 867.0460997665 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) = -580.435214967 A.U. after 10 cycles Convg = 0.3418D-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 0.002003722 0.000835395 -0.001767181 2 6 0.000465061 -0.000688108 0.002430980 3 6 -0.004337824 -0.002964782 -0.000394200 4 6 0.006304279 0.000253878 0.002789082 5 6 -0.005721812 -0.004933351 0.001618041 6 6 0.003006599 -0.001260013 -0.005632363 7 6 -0.003970490 0.001281570 0.006646672 8 6 -0.002511690 0.004987388 -0.005769310 9 6 0.000205699 -0.001164293 0.003516631 10 8 0.003810053 0.001114681 -0.002632908 11 6 -0.001309502 0.001398534 0.002539065 12 8 -0.001069929 -0.001018480 -0.000837304 13 6 -0.000055428 0.000239444 0.000837863 14 1 0.001159998 -0.002384355 0.001568132 15 1 0.001891908 0.002518526 -0.000310354 16 1 -0.001475552 -0.001229285 0.001671340 17 1 -0.000127874 0.000570518 -0.001746449 18 1 -0.000423033 0.000881567 -0.002425721 19 1 0.001152659 0.000267955 0.001393778 20 1 0.000310759 -0.001206753 0.001467887 21 1 -0.000495061 0.001832999 0.000225334 22 1 0.001776350 0.001820924 -0.001147886 23 1 -0.000115196 -0.001490066 -0.000933095 24 1 0.001619511 -0.000299788 -0.000225285 25 1 -0.002180385 -0.000721100 0.001227926 26 1 -0.000290608 0.001126553 -0.002407179 27 1 0.000745279 0.001729464 -0.001145754 28 1 -0.000620645 -0.002076505 0.000174393 29 1 -0.000587542 0.001428375 -0.001197238 30 1 0.001272089 -0.000707182 -0.000419419 31 1 -0.000431394 -0.000143708 0.000884523 ------------------------------------------------------------------- Cartesian Forces: Max 0.006646672 RMS 0.002222336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004681208 RMS 0.001109996 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.13D-03 DEPred=-7.54D-04 R= 1.50D+00 SS= 1.41D+00 RLast= 3.28D-01 DXNew= 4.0363D+00 9.8399D-01 Trust test= 1.50D+00 RLast= 3.28D-01 DXMaxT set to 2.40D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00145 0.00595 0.01131 0.01237 0.01393 Eigenvalues --- 0.01543 0.01673 0.01737 0.01886 0.01994 Eigenvalues --- 0.02477 0.02948 0.03195 0.03462 0.03963 Eigenvalues --- 0.04349 0.04773 0.05052 0.05205 0.05630 Eigenvalues --- 0.05637 0.05791 0.05894 0.06055 0.06548 Eigenvalues --- 0.06909 0.07233 0.07244 0.07289 0.07341 Eigenvalues --- 0.07390 0.07722 0.07791 0.08751 0.09791 Eigenvalues --- 0.09951 0.10095 0.10156 0.10526 0.10853 Eigenvalues --- 0.11541 0.12623 0.12887 0.14599 0.14761 Eigenvalues --- 0.14822 0.16000 0.16009 0.16170 0.19223 Eigenvalues --- 0.19651 0.22281 0.22332 0.24674 0.25081 Eigenvalues --- 0.26214 0.27948 0.28662 0.28933 0.29012 Eigenvalues --- 0.30554 0.31064 0.31364 0.31802 0.31993 Eigenvalues --- 0.32109 0.32230 0.32322 0.32358 0.32369 Eigenvalues --- 0.32376 0.32386 0.32398 0.32425 0.32459 Eigenvalues --- 0.32469 0.32484 0.32559 0.32649 0.33120 Eigenvalues --- 0.34231 0.34336 0.34436 0.41878 0.43845 Eigenvalues --- 0.45444 0.478661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.89882376D-04 EMin= 1.45205569D-03 Quartic linear search produced a step of 1.79730. Iteration 1 RMS(Cart)= 0.04376585 RMS(Int)= 0.00108822 Iteration 2 RMS(Cart)= 0.00148624 RMS(Int)= 0.00019470 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00019470 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86248 -0.00052 -0.00087 -0.00584 -0.00634 2.85614 R2 2.86615 -0.00002 0.00817 0.00184 0.00982 2.87598 R3 2.88639 -0.00333 -0.00743 -0.00286 -0.01028 2.87612 R4 2.05051 0.00111 -0.00022 0.00378 0.00357 2.05408 R5 2.85637 0.00042 0.00544 0.00785 0.01291 2.86929 R6 2.89463 -0.00378 -0.00544 -0.00760 -0.01293 2.88170 R7 2.05304 0.00095 0.00019 0.00236 0.00255 2.05559 R8 2.88009 -0.00350 -0.00507 -0.00714 -0.01226 2.86783 R9 2.85847 -0.00105 0.00152 -0.00289 -0.00156 2.85691 R10 2.94584 -0.00397 -0.01690 -0.00910 -0.02602 2.91982 R11 2.06552 0.00221 0.00543 0.00347 0.00890 2.07442 R12 2.06763 0.00183 0.00488 0.00142 0.00629 2.07393 R13 2.94668 -0.00402 -0.01781 -0.00800 -0.02563 2.92105 R14 2.06462 0.00227 0.00607 0.00332 0.00940 2.07402 R15 2.06645 0.00181 0.00484 0.00101 0.00584 2.07229 R16 2.94009 -0.00164 -0.01353 -0.00299 -0.01650 2.92359 R17 2.06318 0.00180 0.00461 0.00280 0.00741 2.07059 R18 2.06106 0.00189 0.00489 0.00090 0.00580 2.06686 R19 2.95445 -0.00468 -0.01941 -0.00848 -0.02776 2.92669 R20 2.06160 0.00242 0.00611 0.00368 0.00978 2.07138 R21 2.06315 0.00161 0.00560 -0.00039 0.00522 2.06837 R22 2.06725 0.00164 0.00453 0.00082 0.00535 2.07260 R23 2.06483 0.00218 0.00605 0.00312 0.00917 2.07400 R24 2.73039 -0.00312 -0.00413 -0.00793 -0.01205 2.71834 R25 2.06724 0.00244 0.00613 0.00379 0.00993 2.07717 R26 2.64808 0.00229 0.00254 0.00320 0.00574 2.65383 R27 2.65485 0.00106 0.00345 -0.00088 0.00257 2.65742 R28 2.07100 0.00132 0.00496 -0.00024 0.00472 2.07572 R29 2.07455 0.00146 0.00504 0.00019 0.00523 2.07978 R30 2.68759 -0.00079 -0.00150 -0.00094 -0.00244 2.68515 R31 2.05883 0.00170 0.00586 0.00022 0.00608 2.06491 R32 2.06693 0.00143 0.00360 0.00134 0.00493 2.07187 R33 2.07723 0.00093 0.00265 0.00069 0.00334 2.08057 A1 2.05598 0.00025 0.00353 -0.00247 0.00108 2.05706 A2 2.05297 0.00042 0.00251 0.01379 0.01604 2.06901 A3 1.89220 -0.00082 -0.00743 -0.00887 -0.01643 1.87577 A4 2.08573 0.00093 0.01034 0.01408 0.02423 2.10995 A5 2.08143 -0.00061 -0.00576 -0.01193 -0.01737 2.06406 A6 2.03319 0.00090 0.00845 0.00393 0.01268 2.04587 A7 2.05612 0.00025 -0.00190 0.01504 0.01288 2.06899 A8 1.89191 -0.00044 -0.00825 -0.00271 -0.01099 1.88093 A9 2.08962 0.00092 0.00833 0.01254 0.02060 2.11023 A10 2.09100 -0.00102 -0.00506 -0.01831 -0.02329 2.06771 A11 1.90000 -0.00074 -0.01099 0.00491 -0.00640 1.89360 A12 2.05537 0.00116 0.01507 0.01388 0.02892 2.08429 A13 2.09844 0.00038 0.00529 0.00243 0.00748 2.10593 A14 1.89900 -0.00050 -0.01051 0.00200 -0.00849 1.89051 A15 2.17043 0.00000 0.00298 -0.01167 -0.00859 2.16184 A16 1.82526 0.00072 -0.00333 0.00278 -0.00132 1.82394 A17 1.90707 -0.00049 -0.00766 -0.00520 -0.01282 1.89425 A18 1.97086 -0.00004 0.01122 -0.00174 0.00975 1.98061 A19 1.93675 -0.00022 -0.01131 0.00364 -0.00769 1.92906 A20 1.95415 -0.00048 0.00166 0.00167 0.00362 1.95776 A21 1.87046 0.00048 0.00849 -0.00116 0.00729 1.87775 A22 1.82507 0.00115 0.00396 0.00682 0.01032 1.83538 A23 1.92304 -0.00082 -0.01572 -0.00655 -0.02233 1.90071 A24 1.96987 -0.00021 0.01459 -0.00536 0.00924 1.97911 A25 1.92942 -0.00054 -0.02103 0.01029 -0.01063 1.91879 A26 1.95284 -0.00021 0.00813 -0.00233 0.00557 1.95841 A27 1.86476 0.00057 0.00871 -0.00253 0.00629 1.87106 A28 1.84474 0.00047 -0.01220 0.00650 -0.00591 1.83883 A29 1.94018 -0.00036 -0.01152 0.00681 -0.00491 1.93527 A30 1.95337 -0.00008 0.00971 -0.00525 0.00463 1.95800 A31 1.88913 -0.00016 -0.00720 0.00119 -0.00623 1.88291 A32 1.96496 -0.00012 0.01327 -0.00560 0.00781 1.97277 A33 1.87161 0.00023 0.00712 -0.00321 0.00395 1.87556 A34 1.84925 0.00024 -0.00950 0.00093 -0.00942 1.83983 A35 1.92923 -0.00049 -0.01464 -0.00082 -0.01564 1.91359 A36 1.95013 0.00013 0.01416 0.00025 0.01463 1.96476 A37 1.92947 -0.00031 -0.01316 0.00243 -0.01101 1.91845 A38 1.94717 0.00018 0.01382 0.00094 0.01500 1.96217 A39 1.85996 0.00023 0.00896 -0.00362 0.00545 1.86541 A40 1.83275 0.00087 -0.00234 0.00852 0.00536 1.83811 A41 1.97224 -0.00025 0.01394 -0.00686 0.00726 1.97951 A42 1.91396 -0.00056 -0.01165 -0.00465 -0.01624 1.89772 A43 1.94937 -0.00007 0.00649 -0.00155 0.00501 1.95439 A44 1.93303 -0.00065 -0.01724 0.00579 -0.01130 1.92173 A45 1.86359 0.00059 0.00963 -0.00112 0.00850 1.87209 A46 1.83285 -0.00045 0.00000 -0.00013 -0.00080 1.83205 A47 1.91659 0.00019 0.00470 -0.00077 0.00425 1.92085 A48 1.92769 -0.00037 -0.00321 -0.01216 -0.01535 1.91234 A49 1.97109 0.00024 0.00135 0.00364 0.00507 1.97616 A50 1.93363 0.00007 -0.01034 0.00615 -0.00403 1.92960 A51 1.88227 0.00028 0.00722 0.00261 0.00973 1.89200 A52 1.98553 0.00273 0.00572 0.00633 0.01205 1.99757 A53 1.99289 0.00047 0.00326 -0.00269 0.00056 1.99345 A54 1.95211 0.00000 0.00000 -0.00067 -0.00068 1.95143 A55 1.84400 -0.00094 -0.00300 -0.00482 -0.00783 1.83617 A56 1.84084 -0.00097 -0.00310 -0.00544 -0.00855 1.83229 A57 1.93593 -0.00005 -0.00038 0.00020 -0.00018 1.93575 A58 1.89797 0.00162 0.00344 0.01467 0.01812 1.91609 A59 1.97107 0.00211 0.00793 0.00233 0.01027 1.98134 A60 1.87431 -0.00133 -0.00576 -0.00490 -0.01069 1.86362 A61 1.95430 -0.00043 -0.00399 0.00108 -0.00293 1.95138 A62 1.94033 -0.00008 -0.00218 0.00189 -0.00031 1.94002 A63 1.90571 0.00063 0.00444 -0.00012 0.00430 1.91001 A64 1.89757 0.00069 0.00414 0.00098 0.00510 1.90267 A65 1.89071 0.00055 0.00369 0.00103 0.00471 1.89543 D1 -2.91400 -0.00202 -0.02429 -0.01313 -0.03794 -2.95195 D2 -0.24420 -0.00204 -0.02249 -0.01686 -0.03948 -0.28368 D3 -0.22455 -0.00204 -0.02516 -0.01768 -0.04313 -0.26767 D4 2.44526 -0.00206 -0.02335 -0.02141 -0.04466 2.40059 D5 0.04597 0.00003 0.00313 -0.00199 0.00121 0.04719 D6 2.64003 0.00063 0.01434 0.00471 0.01957 2.65960 D7 -2.41989 0.00099 0.00984 0.01244 0.02243 -2.39746 D8 0.17416 0.00158 0.02105 0.01914 0.04079 0.21495 D9 -0.88918 -0.00033 0.03765 -0.00749 0.03042 -0.85876 D10 1.23965 0.00003 0.05210 -0.00769 0.04458 1.28423 D11 -2.96678 0.00023 0.06530 -0.01670 0.04880 -2.91798 D12 0.24431 -0.00033 0.03577 -0.00707 0.02854 0.27285 D13 2.37314 0.00002 0.05022 -0.00727 0.04270 2.41584 D14 -1.83329 0.00023 0.06341 -0.01628 0.04693 -1.78637 D15 2.71211 -0.00059 0.03628 -0.00974 0.02672 2.73884 D16 -1.44224 -0.00024 0.05073 -0.00994 0.04088 -1.40136 D17 0.63451 -0.00003 0.06393 -0.01895 0.04511 0.67962 D18 2.68677 0.00004 0.00411 -0.00862 -0.00441 2.68235 D19 0.02202 0.00029 0.00795 0.00864 0.01655 0.03857 D20 0.20000 0.00121 0.01341 0.01059 0.02437 0.22437 D21 -2.46475 0.00146 0.01725 0.02785 0.04533 -2.41941 D22 -0.86682 -0.00033 0.02338 -0.02001 0.00361 -0.86321 D23 -2.94043 0.00006 0.05390 -0.03268 0.02140 -2.91903 D24 1.25982 0.00005 0.04401 -0.02142 0.02285 1.28267 D25 0.27032 -0.00037 0.02402 -0.02016 0.00369 0.27401 D26 -1.80330 0.00003 0.05454 -0.03283 0.02149 -1.78181 D27 2.39696 0.00001 0.04465 -0.02157 0.02293 2.41989 D28 2.75648 -0.00068 0.02053 -0.02583 -0.00513 2.75135 D29 0.68286 -0.00029 0.05106 -0.03850 0.01267 0.69553 D30 -1.40007 -0.00031 0.04116 -0.02724 0.01412 -1.38595 D31 -0.31710 0.00032 -0.04084 0.01040 -0.03035 -0.34745 D32 1.75733 0.00022 -0.05970 0.01360 -0.04613 1.71120 D33 -2.44602 0.00046 -0.04708 0.00750 -0.03954 -2.48557 D34 0.82912 -0.00033 -0.04913 0.00804 -0.04101 0.78811 D35 2.90354 -0.00044 -0.06798 0.01124 -0.05679 2.84675 D36 -1.29981 -0.00019 -0.05536 0.00515 -0.05020 -1.35001 D37 -2.86672 -0.00074 -0.05719 -0.00727 -0.06425 -2.93096 D38 -0.79229 -0.00085 -0.07605 -0.00407 -0.08002 -0.87232 D39 1.28754 -0.00060 -0.06343 -0.01016 -0.07344 1.21410 D40 0.83412 -0.00012 -0.04206 0.00544 -0.03700 0.79712 D41 -1.28995 -0.00025 -0.04618 0.00159 -0.04489 -1.33484 D42 2.91952 -0.00050 -0.05602 0.00635 -0.05002 2.86950 D43 -0.30637 0.00026 -0.03626 0.00764 -0.02847 -0.33484 D44 -2.43044 0.00013 -0.04039 0.00380 -0.03636 -2.46680 D45 1.77903 -0.00011 -0.05023 0.00856 -0.04149 1.73754 D46 -2.94690 0.00041 -0.03276 0.02079 -0.01209 -2.95899 D47 1.21221 0.00028 -0.03688 0.01694 -0.01997 1.19224 D48 -0.86150 0.00004 -0.04672 0.02170 -0.02511 -0.88660 D49 0.46386 -0.00032 0.06369 -0.01566 0.04798 0.51184 D50 -1.62703 0.00018 0.09347 -0.01867 0.07466 -1.55237 D51 2.58795 0.00014 0.08269 -0.01376 0.06885 2.65680 D52 -1.59035 -0.00004 0.08035 -0.01290 0.06750 -1.52284 D53 2.60194 0.00046 0.11013 -0.01592 0.09419 2.69613 D54 0.53374 0.00042 0.09934 -0.01101 0.08837 0.62212 D55 2.60372 -0.00017 0.07615 -0.01504 0.06109 2.66481 D56 0.51282 0.00033 0.10593 -0.01806 0.08777 0.60059 D57 -1.55538 0.00028 0.09515 -0.01315 0.08196 -1.47342 D58 -0.45452 0.00019 -0.04591 0.02291 -0.02283 -0.47735 D59 1.59136 0.00008 -0.06776 0.03160 -0.03607 1.55530 D60 -2.59941 0.00007 -0.05999 0.02864 -0.03129 -2.63070 D61 1.61477 -0.00039 -0.07291 0.02421 -0.04858 1.56619 D62 -2.62253 -0.00050 -0.09476 0.03290 -0.06181 -2.68435 D63 -0.53012 -0.00051 -0.08698 0.02994 -0.05704 -0.58716 D64 -2.59231 -0.00017 -0.07061 0.02637 -0.04416 -2.63647 D65 -0.54642 -0.00028 -0.09246 0.03506 -0.05740 -0.60382 D66 1.54599 -0.00029 -0.08469 0.03210 -0.05262 1.49337 D67 0.47035 -0.00039 0.05039 -0.01959 0.03060 0.50094 D68 2.55845 -0.00031 0.05684 -0.01861 0.03808 2.59653 D69 -1.61108 0.00028 0.05963 -0.00824 0.05130 -1.55978 D70 -1.60964 -0.00014 0.07423 -0.03162 0.04251 -1.56713 D71 0.47847 -0.00006 0.08068 -0.03064 0.04999 0.52845 D72 2.59212 0.00053 0.08347 -0.02028 0.06321 2.65533 D73 2.60785 -0.00024 0.06216 -0.02506 0.03702 2.64486 D74 -1.58724 -0.00016 0.06861 -0.02408 0.04450 -1.54274 D75 0.52642 0.00042 0.07140 -0.01372 0.05772 0.58413 D76 -0.43790 0.00037 -0.06160 0.01285 -0.04877 -0.48668 D77 -2.58155 0.00015 -0.08077 0.01660 -0.06415 -2.64570 D78 1.62686 -0.00012 -0.08573 0.01519 -0.07057 1.55629 D79 1.65284 -0.00024 -0.09233 0.01374 -0.07857 1.57427 D80 -0.49081 -0.00047 -0.11151 0.01749 -0.09394 -0.58475 D81 -2.56558 -0.00074 -0.11647 0.01608 -0.10037 -2.66595 D82 -2.56389 -0.00005 -0.08081 0.01140 -0.06940 -2.63329 D83 1.57565 -0.00027 -0.09998 0.01516 -0.08478 1.49087 D84 -0.49913 -0.00054 -0.10494 0.01374 -0.09120 -0.59033 D85 -2.87660 -0.00001 0.00477 0.00881 0.01335 -2.86325 D86 1.36741 0.00028 0.00087 0.00723 0.00837 1.37578 D87 -0.77514 -0.00017 0.00797 -0.00481 0.00313 -0.77201 D88 1.19461 -0.00005 -0.00749 0.00480 -0.00270 1.19192 D89 -0.89416 0.00089 -0.00576 0.01435 0.00858 -0.88558 D90 -2.95641 -0.00049 -0.00809 0.00000 -0.00808 -2.96449 D91 1.17882 -0.00022 -0.00391 -0.00313 -0.00705 1.17177 D92 -2.95408 -0.00063 -0.00410 -0.00956 -0.01365 -2.96773 D93 -0.90214 0.00071 -0.00200 0.00482 0.00282 -0.89932 D94 3.11890 0.00010 -0.00910 0.00369 -0.00542 3.11349 D95 -1.07245 -0.00023 -0.00973 0.00103 -0.00868 -1.08113 D96 1.04515 0.00012 -0.00933 0.00444 -0.00489 1.04025 Item Value Threshold Converged? Maximum Force 0.004681 0.000450 NO RMS Force 0.001110 0.000300 NO Maximum Displacement 0.248633 0.001800 NO RMS Displacement 0.043737 0.001200 NO Predicted change in Energy=-1.221671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.576433 -5.352666 3.046074 2 6 0 7.929909 -4.173337 2.169384 3 6 0 6.511348 -4.714718 2.165845 4 6 0 6.073344 -5.730721 1.127112 5 6 0 7.899026 -2.791417 2.813403 6 6 0 6.535341 -2.713038 3.536986 7 6 0 7.225838 -6.758831 1.081380 8 6 0 7.843082 -6.748743 2.501764 9 6 0 5.598915 -3.660331 2.750059 10 8 0 4.594710 -4.278472 3.573895 11 6 0 3.500973 -3.451193 3.876435 12 8 0 2.684736 -3.147387 2.772358 13 6 0 1.985616 -4.272141 2.257411 14 1 0 7.566079 -5.213853 4.124097 15 1 0 8.592047 -4.335748 1.321776 16 1 0 5.146650 -6.206450 1.473439 17 1 0 5.871972 -5.290216 0.142300 18 1 0 7.948308 -2.030213 2.024292 19 1 0 8.740010 -2.608894 3.493098 20 1 0 6.614486 -3.092986 4.561657 21 1 0 6.156965 -1.688490 3.595173 22 1 0 7.974435 -6.440681 0.346616 23 1 0 6.888145 -7.755381 0.779960 24 1 0 8.906771 -7.015792 2.488986 25 1 0 7.331392 -7.479812 3.140705 26 1 0 5.095398 -3.117881 1.937385 27 1 0 3.822476 -2.476815 4.268556 28 1 0 2.933054 -3.993936 4.647248 29 1 0 1.369939 -3.909445 1.430736 30 1 0 2.671369 -5.044663 1.889970 31 1 0 1.331834 -4.718150 3.022801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511405 0.000000 3 C 1.521902 1.518361 0.000000 4 C 2.466701 2.637918 1.517589 0.000000 5 C 2.591949 1.524932 2.458469 3.849182 0.000000 6 C 2.879671 2.438776 2.426381 3.889389 1.545753 7 C 2.441360 2.892101 2.421767 1.545103 4.381034 8 C 1.521975 2.598217 2.454305 2.461302 3.969973 9 C 2.619580 2.456398 1.511811 2.673117 2.459580 10 O 3.212967 3.620394 2.417936 3.206576 3.702457 11 C 4.573234 4.801144 3.685780 4.401377 4.572550 12 O 5.372791 5.378475 4.179396 4.567617 5.226589 13 C 5.748631 5.945766 4.548243 4.484925 6.121282 14 H 1.086973 2.244091 2.279549 3.387821 2.774341 15 H 2.244726 1.087770 2.277142 2.885776 2.256144 16 H 3.017610 3.516307 2.137075 1.097735 4.586233 17 H 3.367638 3.097030 2.198803 1.097474 4.181834 18 H 3.495858 2.148109 3.048189 4.244312 1.097522 19 H 3.013640 2.203625 3.341112 4.738649 1.096610 20 H 2.885912 2.936063 2.894920 4.364238 2.190293 21 H 3.967693 3.369076 3.365505 4.736871 2.205083 22 H 2.937559 2.909521 2.903302 2.174249 4.405434 23 H 3.373730 3.980805 3.362779 2.209901 5.458728 24 H 2.201394 3.022574 3.337276 3.396236 4.355014 25 H 2.143304 3.497780 3.044432 2.948993 4.733961 26 H 3.518379 3.033524 2.146392 2.905143 2.955388 27 H 4.884381 4.914847 4.081622 5.052028 4.339898 28 H 5.096163 5.580373 4.413738 5.026848 5.428621 29 H 6.573642 6.606697 5.255753 5.052846 6.766885 30 H 5.048871 5.337558 3.863989 3.553317 5.766997 31 H 6.276796 6.675308 5.249929 5.205848 6.847202 6 7 8 9 10 6 C 0.000000 7 C 4.782805 0.000000 8 C 4.366782 1.548736 0.000000 9 C 1.547098 3.877121 3.825732 0.000000 10 O 2.493591 4.391770 4.219434 1.438483 0.000000 11 C 3.141256 5.712041 5.622941 2.390361 1.404344 12 O 3.949744 6.043471 6.296946 2.959063 2.360046 13 C 4.976757 5.918327 6.364210 3.697694 2.922420 14 H 2.767886 3.429409 2.250463 2.858522 3.163336 15 H 3.430799 2.792069 2.788524 3.384526 4.588466 16 H 4.288428 2.186745 2.936371 2.883925 2.904075 17 H 4.313444 2.207182 3.402888 3.087312 3.798798 18 H 2.179671 4.875538 4.743794 2.950198 4.324645 19 H 2.207563 5.032999 4.350354 3.394717 4.469623 20 H 1.095708 5.091610 4.372318 2.152940 2.541760 21 H 1.093734 5.759340 5.444695 2.216708 3.024748 22 H 5.113195 1.096127 2.181013 4.376068 5.149078 23 H 5.757681 1.094533 2.211296 4.723647 5.015457 24 H 5.023512 2.207470 1.096774 4.719024 5.221476 25 H 4.849007 2.184440 1.097512 4.212187 4.233870 26 H 2.189991 4.304420 4.588186 1.099191 2.067807 27 H 2.819687 6.330610 6.126679 2.619596 2.079632 28 H 3.981188 6.228006 6.024985 3.288988 1.998537 29 H 5.705178 6.521702 7.149146 4.436993 3.889532 30 H 4.804105 4.933090 5.479488 3.350620 2.668687 31 H 5.600121 6.532440 6.840405 4.404697 3.338171 11 12 13 14 15 11 C 0.000000 12 O 1.406246 0.000000 13 C 2.364635 1.420919 0.000000 14 H 4.437724 5.470374 5.959270 0.000000 15 H 5.764352 6.197799 6.672659 3.110736 0.000000 16 H 4.009249 4.135950 3.787915 3.723556 3.923427 17 H 4.790345 4.654826 4.540258 4.327879 3.114639 18 H 5.022789 5.432576 6.374502 3.832863 2.494679 19 H 5.320143 6.121747 7.065065 2.926104 2.778229 20 H 3.208084 4.318273 5.303431 2.365388 3.994000 21 H 3.200082 3.855098 5.085765 3.833216 4.255107 22 H 6.434945 6.686623 6.649786 3.992646 2.400650 23 H 6.291830 6.547665 6.192787 4.254669 3.858851 24 H 6.622238 7.332025 7.448734 2.778134 2.940079 25 H 5.607422 6.363726 6.296561 2.481272 3.844853 26 H 2.532430 2.551341 3.332488 3.908846 3.753496 27 H 1.098424 1.995677 3.262200 4.639699 5.906603 28 H 1.100570 2.072081 2.585799 4.819420 6.572656 29 H 3.276086 2.027159 1.092702 6.880975 7.235499 30 H 2.678326 2.092474 1.096386 5.383134 5.989977 31 H 2.653118 2.088148 1.100989 6.350149 7.466620 16 17 18 19 20 16 H 0.000000 17 H 1.771301 0.000000 18 H 5.059020 4.298917 0.000000 19 H 5.471166 5.161683 1.766084 0.000000 20 H 4.624423 4.990978 3.057252 2.427760 0.000000 21 H 5.092588 4.997598 2.406938 2.744027 1.765228 22 H 3.053024 2.405340 4.718846 5.016875 5.551854 23 H 2.431647 2.741579 5.953978 6.105477 6.009496 24 H 3.978050 4.206489 5.098097 4.522919 4.993890 25 H 3.028915 3.989319 5.596883 5.082738 4.666615 26 H 3.123641 2.923087 3.054451 3.995311 3.032335 27 H 4.845234 5.398301 4.717909 4.980052 2.874177 28 H 4.457386 5.532824 5.990733 6.080390 3.791039 29 H 4.420588 4.882100 6.867224 7.762906 6.162348 30 H 2.765911 3.654929 6.078737 6.732859 5.147341 31 H 4.378171 5.407162 7.211086 7.716943 5.737216 21 22 23 24 25 21 H 0.000000 22 H 6.036525 0.000000 23 H 6.728091 1.759616 0.000000 24 H 6.096329 2.406191 2.746382 0.000000 25 H 5.926655 3.049628 2.417752 1.766882 0.000000 26 H 2.432765 4.675510 5.104898 5.479466 5.047187 27 H 2.554357 6.952165 7.030781 7.044093 6.214058 28 H 4.100677 7.063817 6.689330 7.033847 5.810885 29 H 5.703774 7.155545 6.757613 8.220287 7.156147 30 H 5.130399 5.696781 5.134327 6.566918 5.404637 31 H 5.726110 7.365678 6.717715 7.933712 6.605708 26 27 28 29 30 26 H 0.000000 27 H 2.732335 0.000000 28 H 3.575831 1.798926 0.000000 29 H 3.842175 4.015045 3.577208 0.000000 30 H 3.096878 3.684639 2.962277 1.786991 0.000000 31 H 4.231241 3.574743 2.393161 1.786092 1.784452 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 1.923544 0.181600 0.793386 2 6 0 1.973518 0.900172 -0.535336 3 6 0 0.867837 -0.104662 -0.264783 4 6 0 1.009519 -1.549235 -0.707741 5 6 0 1.337702 2.284528 -0.603999 6 6 0 -0.065136 2.116607 0.023058 7 6 0 2.444317 -1.942864 -0.290905 8 6 0 2.763622 -1.077429 0.953141 9 6 0 -0.448433 0.637660 -0.220484 10 8 0 -1.288114 0.091828 0.812103 11 6 0 -2.640731 0.456736 0.714887 12 8 0 -3.309648 -0.097485 -0.390969 13 6 0 -3.458007 -1.508603 -0.315163 14 1 0 1.679528 0.754039 1.684610 15 1 0 2.784379 0.667317 -1.222015 16 1 0 0.271445 -2.154432 -0.165518 17 1 0 0.834942 -1.696581 -1.781176 18 1 0 1.244124 2.581004 -1.656567 19 1 0 1.926991 3.059829 -0.099817 20 1 0 -0.031277 2.281501 1.105758 21 1 0 -0.790778 2.820917 -0.393647 22 1 0 3.142247 -1.703449 -1.101503 23 1 0 2.544765 -3.014307 -0.091100 24 1 0 3.837494 -0.875751 1.048219 25 1 0 2.447956 -1.598249 1.866177 26 1 0 -0.966286 0.526707 -1.183676 27 1 0 -2.763580 1.542823 0.605989 28 1 0 -3.098309 0.122851 1.658497 29 1 0 -4.011657 -1.815843 -1.205709 30 1 0 -2.488176 -2.019532 -0.294198 31 1 0 -4.028213 -1.800652 0.580242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2776860 0.5496111 0.4368415 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 867.8283689410 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) = -580.436428029 A.U. after 10 cycles Convg = 0.8384D-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 -0.000357110 0.003532228 0.000160184 2 6 0.000113574 -0.003079224 -0.000073040 3 6 0.000446555 -0.000395446 0.000316430 4 6 -0.000947200 -0.000100826 0.000261120 5 6 -0.000467414 0.001117668 -0.001101162 6 6 0.000749545 -0.000087343 0.001096090 7 6 0.000700076 0.000127330 -0.000821841 8 6 -0.000347777 -0.001445810 -0.000002442 9 6 -0.001564529 -0.000172763 -0.000159578 10 8 0.000702052 0.000173036 -0.000947453 11 6 -0.000866323 0.000809304 0.000826604 12 8 0.000355413 -0.000040193 0.000339817 13 6 -0.000036599 0.000188548 -0.000168358 14 1 0.000287188 -0.000665030 0.000298045 15 1 0.000340146 0.000962402 -0.000035518 16 1 -0.000021229 0.000316663 -0.000324062 17 1 -0.000313491 -0.000015147 0.000449835 18 1 0.000660632 -0.000203935 0.000474508 19 1 -0.000101575 0.000124855 -0.000183205 20 1 -0.000294339 0.000235468 -0.000276601 21 1 0.000012709 -0.000137693 0.000387186 22 1 -0.000311009 -0.000430489 0.000035099 23 1 0.000473864 0.000274352 -0.000168402 24 1 -0.000219608 -0.000154415 0.000310336 25 1 0.000560937 0.000207578 0.000046353 26 1 0.000103294 -0.000394852 0.000044626 27 1 0.000016260 -0.000475314 -0.000369060 28 1 0.000359931 0.000073812 -0.000482373 29 1 0.000170650 -0.000435081 0.000284724 30 1 -0.000327280 0.000092769 0.000019698 31 1 0.000122657 -0.000002453 -0.000237561 ------------------------------------------------------------------- Cartesian Forces: Max 0.003532228 RMS 0.000684430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001203596 RMS 0.000267079 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 Update second derivatives using D2CorX and points 6 7 DE= -1.21D-03 DEPred=-1.22D-03 R= 9.93D-01 SS= 1.41D+00 RLast= 4.80D-01 DXNew= 4.0363D+00 1.4397D+00 Trust test= 9.93D-01 RLast= 4.80D-01 DXMaxT set to 2.40D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00613 0.01104 0.01218 0.01393 Eigenvalues --- 0.01543 0.01671 0.01737 0.01924 0.02036 Eigenvalues --- 0.02498 0.02938 0.03200 0.03457 0.03919 Eigenvalues --- 0.04388 0.04799 0.05048 0.05234 0.05536 Eigenvalues --- 0.05645 0.05837 0.05889 0.06058 0.06396 Eigenvalues --- 0.06823 0.07190 0.07241 0.07272 0.07333 Eigenvalues --- 0.07454 0.07729 0.07841 0.08757 0.09776 Eigenvalues --- 0.09928 0.10018 0.10120 0.10594 0.10808 Eigenvalues --- 0.11552 0.12599 0.12906 0.14682 0.14703 Eigenvalues --- 0.14760 0.16001 0.16017 0.16220 0.19302 Eigenvalues --- 0.19583 0.22211 0.22343 0.24654 0.25081 Eigenvalues --- 0.26852 0.28062 0.28632 0.28886 0.28975 Eigenvalues --- 0.30565 0.31025 0.31300 0.31811 0.31994 Eigenvalues --- 0.32095 0.32234 0.32345 0.32368 0.32369 Eigenvalues --- 0.32379 0.32385 0.32399 0.32437 0.32459 Eigenvalues --- 0.32470 0.32490 0.32552 0.32662 0.33120 Eigenvalues --- 0.34322 0.34383 0.35917 0.41805 0.43875 Eigenvalues --- 0.45457 0.478871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.38756638D-04 EMin= 1.42063938D-03 Quartic linear search produced a step of 0.03403. Iteration 1 RMS(Cart)= 0.01881989 RMS(Int)= 0.00017897 Iteration 2 RMS(Cart)= 0.00023622 RMS(Int)= 0.00003853 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85614 -0.00078 -0.00022 -0.00256 -0.00274 2.85341 R2 2.87598 -0.00030 0.00033 0.00008 0.00039 2.87637 R3 2.87612 0.00120 -0.00035 0.00364 0.00328 2.87940 R4 2.05408 0.00021 0.00012 0.00037 0.00049 2.05457 R5 2.86929 0.00006 0.00044 0.00144 0.00185 2.87114 R6 2.88170 0.00064 -0.00044 0.00226 0.00183 2.88353 R7 2.05559 0.00009 0.00009 0.00000 0.00009 2.05567 R8 2.86783 0.00003 -0.00042 0.00037 -0.00005 2.86778 R9 2.85691 0.00008 -0.00005 0.00043 0.00036 2.85727 R10 2.91982 0.00085 -0.00089 0.00182 0.00094 2.92076 R11 2.07442 -0.00023 0.00030 -0.00070 -0.00040 2.07402 R12 2.07393 -0.00035 0.00021 -0.00117 -0.00095 2.07297 R13 2.92105 0.00056 -0.00087 0.00082 -0.00004 2.92101 R14 2.07402 -0.00046 0.00032 -0.00137 -0.00105 2.07297 R15 2.07229 -0.00016 0.00020 -0.00060 -0.00040 2.07189 R16 2.92359 0.00090 -0.00056 0.00173 0.00116 2.92475 R17 2.07059 -0.00035 0.00025 -0.00108 -0.00082 2.06976 R18 2.06686 -0.00012 0.00020 -0.00046 -0.00026 2.06660 R19 2.92669 0.00070 -0.00094 0.00155 0.00060 2.92729 R20 2.07138 -0.00036 0.00033 -0.00111 -0.00078 2.07060 R21 2.06837 -0.00035 0.00018 -0.00106 -0.00088 2.06748 R22 2.07260 -0.00018 0.00018 -0.00063 -0.00045 2.07215 R23 2.07400 -0.00037 0.00031 -0.00107 -0.00076 2.07324 R24 2.71834 -0.00096 -0.00041 -0.00206 -0.00248 2.71586 R25 2.07717 -0.00028 0.00034 -0.00092 -0.00058 2.07659 R26 2.65383 0.00034 0.00020 0.00045 0.00064 2.65447 R27 2.65742 -0.00036 0.00009 -0.00076 -0.00067 2.65675 R28 2.07572 -0.00055 0.00016 -0.00161 -0.00145 2.07427 R29 2.07978 -0.00056 0.00018 -0.00166 -0.00148 2.07830 R30 2.68515 0.00018 -0.00008 0.00048 0.00039 2.68554 R31 2.06491 -0.00045 0.00021 -0.00133 -0.00112 2.06379 R32 2.07187 -0.00028 0.00017 -0.00090 -0.00073 2.07114 R33 2.08057 -0.00024 0.00011 -0.00076 -0.00065 2.07992 A1 2.05706 -0.00035 0.00004 -0.00068 -0.00064 2.05641 A2 2.06901 0.00048 0.00055 0.00293 0.00344 2.07245 A3 1.87577 -0.00022 -0.00056 -0.00259 -0.00318 1.87259 A4 2.10995 0.00029 0.00082 0.00317 0.00398 2.11393 A5 2.06406 -0.00022 -0.00059 -0.00228 -0.00282 2.06123 A6 2.04587 -0.00033 0.00043 -0.00129 -0.00085 2.04502 A7 2.06899 0.00070 0.00044 0.00513 0.00554 2.07453 A8 1.88093 -0.00008 -0.00037 -0.00215 -0.00256 1.87836 A9 2.11023 0.00038 0.00070 0.00322 0.00390 2.11413 A10 2.06771 -0.00044 -0.00079 -0.00343 -0.00418 2.06353 A11 1.89360 0.00053 -0.00022 -0.00019 -0.00047 1.89313 A12 2.08429 -0.00012 0.00098 0.00152 0.00248 2.08677 A13 2.10593 0.00001 0.00025 0.00067 0.00091 2.10684 A14 1.89051 0.00038 -0.00029 -0.00127 -0.00162 1.88889 A15 2.16184 -0.00042 -0.00029 0.00011 -0.00010 2.16174 A16 1.82394 -0.00016 -0.00004 -0.00454 -0.00474 1.81921 A17 1.89425 0.00009 -0.00044 0.00144 0.00104 1.89529 A18 1.98061 -0.00011 0.00033 -0.00046 -0.00007 1.98054 A19 1.92906 0.00027 -0.00026 0.00342 0.00319 1.93225 A20 1.95776 0.00015 0.00012 0.00223 0.00241 1.96017 A21 1.87775 -0.00022 0.00025 -0.00190 -0.00168 1.87607 A22 1.83538 -0.00012 0.00035 -0.00366 -0.00345 1.83193 A23 1.90071 0.00013 -0.00076 0.00263 0.00190 1.90262 A24 1.97911 -0.00003 0.00031 0.00020 0.00056 1.97968 A25 1.91879 0.00036 -0.00036 0.00483 0.00451 1.92330 A26 1.95841 -0.00006 0.00019 -0.00082 -0.00059 1.95783 A27 1.87106 -0.00026 0.00021 -0.00275 -0.00256 1.86850 A28 1.83883 -0.00004 -0.00020 -0.00503 -0.00538 1.83345 A29 1.93527 0.00024 -0.00017 0.00191 0.00175 1.93702 A30 1.95800 0.00000 0.00016 0.00288 0.00310 1.96110 A31 1.88291 -0.00007 -0.00021 -0.00125 -0.00143 1.88148 A32 1.97277 0.00006 0.00027 0.00336 0.00369 1.97645 A33 1.87556 -0.00017 0.00013 -0.00189 -0.00179 1.87377 A34 1.83983 -0.00016 -0.00032 -0.00507 -0.00555 1.83428 A35 1.91359 0.00015 -0.00053 0.00093 0.00043 1.91402 A36 1.96476 0.00012 0.00050 0.00373 0.00429 1.96905 A37 1.91845 0.00015 -0.00037 0.00140 0.00105 1.91950 A38 1.96217 0.00001 0.00051 0.00174 0.00232 1.96449 A39 1.86541 -0.00026 0.00019 -0.00262 -0.00246 1.86296 A40 1.83811 -0.00014 0.00018 -0.00388 -0.00386 1.83425 A41 1.97951 -0.00006 0.00025 0.00144 0.00175 1.98125 A42 1.89772 0.00007 -0.00055 0.00008 -0.00043 1.89729 A43 1.95439 0.00010 0.00017 0.00192 0.00214 1.95653 A44 1.92173 0.00028 -0.00038 0.00304 0.00269 1.92442 A45 1.87209 -0.00023 0.00029 -0.00244 -0.00218 1.86991 A46 1.83205 -0.00025 -0.00003 -0.00453 -0.00471 1.82734 A47 1.92085 0.00005 0.00014 0.00076 0.00097 1.92182 A48 1.91234 -0.00002 -0.00052 -0.00014 -0.00063 1.91171 A49 1.97616 0.00009 0.00017 0.00092 0.00114 1.97731 A50 1.92960 0.00026 -0.00014 0.00316 0.00306 1.93266 A51 1.89200 -0.00013 0.00033 -0.00026 0.00004 1.89204 A52 1.99757 0.00009 0.00041 0.00009 0.00050 1.99808 A53 1.99345 -0.00022 0.00002 -0.00110 -0.00108 1.99237 A54 1.95143 -0.00005 -0.00002 -0.00049 -0.00051 1.95092 A55 1.83617 -0.00011 -0.00027 -0.00106 -0.00133 1.83484 A56 1.83229 0.00012 -0.00029 0.00105 0.00076 1.83305 A57 1.93575 0.00007 -0.00001 0.00014 0.00013 1.93587 A58 1.91609 0.00021 0.00062 0.00158 0.00220 1.91828 A59 1.98134 -0.00014 0.00035 -0.00057 -0.00022 1.98112 A60 1.86362 0.00037 -0.00036 0.00244 0.00207 1.86569 A61 1.95138 0.00018 -0.00010 0.00099 0.00089 1.95227 A62 1.94002 0.00007 -0.00001 0.00029 0.00028 1.94030 A63 1.91001 -0.00027 0.00015 -0.00152 -0.00138 1.90863 A64 1.90267 -0.00019 0.00017 -0.00102 -0.00085 1.90183 A65 1.89543 -0.00018 0.00016 -0.00121 -0.00105 1.89437 D1 -2.95195 0.00011 -0.00129 -0.00424 -0.00563 -2.95758 D2 -0.28368 -0.00016 -0.00134 -0.00428 -0.00567 -0.28935 D3 -0.26767 -0.00016 -0.00147 -0.00491 -0.00644 -0.27411 D4 2.40059 -0.00043 -0.00152 -0.00495 -0.00648 2.39412 D5 0.04719 -0.00001 0.00004 0.00016 0.00021 0.04740 D6 2.65960 -0.00014 0.00067 0.00252 0.00325 2.66285 D7 -2.39746 0.00030 0.00076 0.00355 0.00431 -2.39315 D8 0.21495 0.00017 0.00139 0.00590 0.00736 0.22231 D9 -0.85876 0.00004 0.00103 0.01600 0.01705 -0.84171 D10 1.28423 0.00004 0.00152 0.01658 0.01810 1.30233 D11 -2.91798 -0.00024 0.00166 0.01447 0.01616 -2.90181 D12 0.27285 0.00019 0.00097 0.01602 0.01697 0.28982 D13 2.41584 0.00018 0.00145 0.01660 0.01802 2.43386 D14 -1.78637 -0.00010 0.00160 0.01450 0.01609 -1.77028 D15 2.73884 0.00012 0.00091 0.01528 0.01618 2.75502 D16 -1.40136 0.00012 0.00139 0.01586 0.01723 -1.38412 D17 0.67962 -0.00016 0.00153 0.01376 0.01530 0.69492 D18 2.68235 -0.00020 -0.00015 0.00175 0.00165 2.68400 D19 0.03857 -0.00001 0.00056 0.00267 0.00323 0.04180 D20 0.22437 0.00019 0.00083 0.00648 0.00736 0.23173 D21 -2.41941 0.00037 0.00154 0.00739 0.00894 -2.41047 D22 -0.86321 0.00021 0.00012 0.01547 0.01560 -0.84761 D23 -2.91903 -0.00022 0.00073 0.01051 0.01127 -2.90776 D24 1.28267 0.00004 0.00078 0.01204 0.01283 1.29550 D25 0.27401 0.00016 0.00013 0.01470 0.01481 0.28882 D26 -1.78181 -0.00026 0.00073 0.00974 0.01047 -1.77134 D27 2.41989 -0.00001 0.00078 0.01128 0.01203 2.43192 D28 2.75135 0.00016 -0.00017 0.01313 0.01295 2.76430 D29 0.69553 -0.00026 0.00043 0.00817 0.00861 0.70414 D30 -1.38595 -0.00001 0.00048 0.00970 0.01017 -1.37578 D31 -0.34745 -0.00015 -0.00103 -0.01620 -0.01722 -0.36467 D32 1.71120 0.00012 -0.00157 -0.01392 -0.01550 1.69570 D33 -2.48557 -0.00017 -0.00135 -0.01561 -0.01694 -2.50251 D34 0.78811 -0.00020 -0.00140 -0.01779 -0.01917 0.76893 D35 2.84675 0.00008 -0.00193 -0.01551 -0.01745 2.82930 D36 -1.35001 -0.00021 -0.00171 -0.01720 -0.01890 -1.36891 D37 -2.93096 -0.00015 -0.00219 -0.01921 -0.02138 -2.95234 D38 -0.87232 0.00013 -0.00272 -0.01693 -0.01966 -0.89197 D39 1.21410 -0.00016 -0.00250 -0.01862 -0.02110 1.19300 D40 0.79712 -0.00022 -0.00126 -0.02074 -0.02200 0.77512 D41 -1.33484 -0.00021 -0.00153 -0.01954 -0.02108 -1.35592 D42 2.86950 -0.00007 -0.00170 -0.01960 -0.02133 2.84817 D43 -0.33484 -0.00008 -0.00097 -0.01877 -0.01971 -0.35455 D44 -2.46680 -0.00007 -0.00124 -0.01757 -0.01878 -2.48558 D45 1.73754 0.00007 -0.00141 -0.01763 -0.01903 1.71851 D46 -2.95899 -0.00006 -0.00041 -0.01799 -0.01839 -2.97738 D47 1.19224 -0.00005 -0.00068 -0.01679 -0.01747 1.17477 D48 -0.88660 0.00010 -0.00085 -0.01685 -0.01772 -0.90433 D49 0.51184 0.00018 0.00163 0.02572 0.02732 0.53917 D50 -1.55237 0.00001 0.00254 0.02640 0.02894 -1.52343 D51 2.65680 0.00015 0.00234 0.02669 0.02900 2.68580 D52 -1.52284 0.00003 0.00230 0.02489 0.02719 -1.49565 D53 2.69613 -0.00014 0.00320 0.02557 0.02881 2.72494 D54 0.62212 0.00001 0.00301 0.02586 0.02887 0.65099 D55 2.66481 0.00003 0.00208 0.02346 0.02551 2.69032 D56 0.60059 -0.00014 0.00299 0.02415 0.02713 0.62772 D57 -1.47342 0.00000 0.00279 0.02443 0.02719 -1.44623 D58 -0.47735 -0.00018 -0.00078 -0.02609 -0.02683 -0.50418 D59 1.55530 -0.00017 -0.00123 -0.02944 -0.03067 1.52463 D60 -2.63070 -0.00023 -0.00106 -0.02858 -0.02962 -2.66032 D61 1.56619 0.00009 -0.00165 -0.02264 -0.02429 1.54190 D62 -2.68435 0.00010 -0.00210 -0.02600 -0.02813 -2.71248 D63 -0.58716 0.00004 -0.00194 -0.02513 -0.02708 -0.61423 D64 -2.63647 -0.00003 -0.00150 -0.02339 -0.02486 -2.66133 D65 -0.60382 -0.00001 -0.00195 -0.02674 -0.02870 -0.63252 D66 1.49337 -0.00007 -0.00179 -0.02588 -0.02765 1.46572 D67 0.50094 0.00014 0.00104 0.02765 0.02866 0.52960 D68 2.59653 0.00009 0.00130 0.02614 0.02742 2.62395 D69 -1.55978 0.00018 0.00175 0.02880 0.03055 -1.52923 D70 -1.56713 -0.00008 0.00145 0.02865 0.03008 -1.53705 D71 0.52845 -0.00013 0.00170 0.02714 0.02884 0.55730 D72 2.65533 -0.00004 0.00215 0.02980 0.03197 2.68730 D73 2.64486 0.00015 0.00126 0.02981 0.03103 2.67589 D74 -1.54274 0.00009 0.00151 0.02830 0.02979 -1.51294 D75 0.58413 0.00018 0.00196 0.03096 0.03293 0.61706 D76 -0.48668 -0.00019 -0.00166 -0.02591 -0.02755 -0.51423 D77 -2.64570 -0.00009 -0.00218 -0.02625 -0.02841 -2.67410 D78 1.55629 -0.00005 -0.00240 -0.02645 -0.02886 1.52743 D79 1.57427 -0.00003 -0.00267 -0.02693 -0.02961 1.54466 D80 -0.58475 0.00007 -0.00320 -0.02727 -0.03046 -0.61521 D81 -2.66595 0.00011 -0.00342 -0.02747 -0.03091 -2.69686 D82 -2.63329 -0.00024 -0.00236 -0.02816 -0.03051 -2.66380 D83 1.49087 -0.00014 -0.00288 -0.02850 -0.03136 1.45951 D84 -0.59033 -0.00010 -0.00310 -0.02870 -0.03181 -0.62214 D85 -2.86325 -0.00005 0.00045 -0.00316 -0.00277 -2.86602 D86 1.37578 0.00017 0.00028 0.00144 0.00179 1.37756 D87 -0.77201 -0.00013 0.00011 -0.00304 -0.00294 -0.77495 D88 1.19192 0.00009 -0.00009 0.00178 0.00169 1.19361 D89 -0.88558 0.00013 0.00029 0.00155 0.00184 -0.88374 D90 -2.96449 -0.00003 -0.00028 0.00055 0.00028 -2.96421 D91 1.17177 -0.00007 -0.00024 -0.00285 -0.00309 1.16868 D92 -2.96773 -0.00019 -0.00046 -0.00339 -0.00385 -2.97158 D93 -0.89932 0.00017 0.00010 -0.00083 -0.00074 -0.90006 D94 3.11349 -0.00001 -0.00018 -0.00333 -0.00352 3.10997 D95 -1.08113 0.00001 -0.00030 -0.00308 -0.00337 -1.08450 D96 1.04025 -0.00005 -0.00017 -0.00374 -0.00391 1.03635 Item Value Threshold Converged? Maximum Force 0.001204 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.081721 0.001800 NO RMS Displacement 0.018856 0.001200 NO Predicted change in Energy=-7.365683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.584760 -5.349848 3.046566 2 6 0 7.924835 -4.174752 2.161428 3 6 0 6.507693 -4.722451 2.173001 4 6 0 6.064526 -5.747582 1.145523 5 6 0 7.889710 -2.788914 2.799075 6 6 0 6.539441 -2.728803 3.549036 7 6 0 7.236824 -6.752822 1.081572 8 6 0 7.849708 -6.748907 2.504221 9 6 0 5.596904 -3.665341 2.755351 10 8 0 4.586115 -4.279254 3.571980 11 6 0 3.496293 -3.446013 3.873865 12 8 0 2.686168 -3.135021 2.767743 13 6 0 1.985492 -4.255617 2.245325 14 1 0 7.585920 -5.209857 4.124747 15 1 0 8.581737 -4.332377 1.308800 16 1 0 5.152735 -6.237372 1.510631 17 1 0 5.835058 -5.312543 0.164999 18 1 0 7.917167 -2.030362 2.007127 19 1 0 8.740479 -2.592489 3.462174 20 1 0 6.635689 -3.131613 4.562989 21 1 0 6.158227 -1.707705 3.638418 22 1 0 7.979115 -6.407779 0.353191 23 1 0 6.922773 -7.751138 0.762643 24 1 0 8.911832 -7.021355 2.496622 25 1 0 7.333700 -7.477161 3.142211 26 1 0 5.100660 -3.118917 1.941280 27 1 0 3.822889 -2.475509 4.269223 28 1 0 2.923465 -3.988866 4.639838 29 1 0 1.371402 -3.889339 1.419833 30 1 0 2.669264 -5.027795 1.874635 31 1 0 1.330021 -4.704898 3.006854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509957 0.000000 3 C 1.522109 1.519341 0.000000 4 C 2.466428 2.639433 1.517564 0.000000 5 C 2.590874 1.525901 2.457744 3.849577 0.000000 6 C 2.866191 2.436296 2.422625 3.887859 1.545731 7 C 2.439384 2.878523 2.417696 1.545600 4.369055 8 C 1.523713 2.597966 2.453005 2.456743 3.971157 9 C 2.621820 2.455912 1.512002 2.673190 2.454994 10 O 3.227089 3.625965 2.417856 3.198340 3.705703 11 C 4.585256 4.803694 3.686565 4.397373 4.570456 12 O 5.383253 5.375155 4.180635 4.568411 5.215134 13 C 5.761174 5.940486 4.546808 4.480406 6.108817 14 H 1.087232 2.245201 2.282423 3.388150 2.776808 15 H 2.247008 1.087815 2.280495 2.892372 2.254351 16 H 3.010239 3.516032 2.137670 1.097526 4.587263 17 H 3.371391 3.106037 2.198344 1.096969 4.186723 18 H 3.494269 2.149948 3.043267 4.241740 1.096967 19 H 3.018517 2.204715 3.344255 4.741540 1.096400 20 H 2.849709 2.918480 2.873880 4.341496 2.191211 21 H 3.956070 3.374718 3.370202 4.748042 2.207157 22 H 2.920445 2.873862 2.883942 2.174696 4.368813 23 H 3.379456 3.968786 3.366652 2.213012 5.450292 24 H 2.203972 3.031446 3.342091 3.399282 4.364604 25 H 2.144211 3.495323 3.034813 2.930702 4.733556 26 H 3.517025 3.023113 2.145869 2.910695 2.936582 27 H 4.889621 4.914894 4.080572 5.048653 4.335735 28 H 5.110622 5.584869 4.412496 5.016930 5.430643 29 H 6.586742 6.601432 5.257644 5.055069 6.752894 30 H 5.063521 5.332069 3.862097 3.546478 5.755018 31 H 6.288028 6.669885 5.244417 5.193003 6.836935 6 7 8 9 10 6 C 0.000000 7 C 4.771525 0.000000 8 C 4.355419 1.549055 0.000000 9 C 1.547712 3.876005 3.827084 0.000000 10 O 2.493974 4.398515 4.229697 1.437173 0.000000 11 C 3.143351 5.720442 5.633582 2.389926 1.404683 12 O 3.952612 6.053110 6.308071 2.958679 2.359208 13 C 4.976873 5.930164 6.377503 3.694706 2.919556 14 H 2.753578 3.429799 2.250414 2.866524 3.189108 15 H 3.429444 2.778305 2.793657 3.383294 4.592364 16 H 4.288135 2.189340 2.919341 2.891705 2.899042 17 H 4.315504 2.208949 3.404984 3.078948 3.772939 18 H 2.182529 4.860159 4.745137 2.935407 4.313025 19 H 2.206966 5.023606 4.357403 3.395979 4.485083 20 H 1.095271 5.059128 4.335571 2.152090 2.549496 21 H 1.093596 5.757954 5.437023 2.219735 3.014765 22 H 5.081432 1.095714 2.181753 4.355028 5.138450 23 H 5.756282 1.094065 2.212865 4.735246 5.040469 24 H 5.016156 2.209101 1.096537 4.724248 5.233292 25 H 4.831487 2.186387 1.097110 4.206673 4.237988 26 H 2.192523 4.302041 4.588136 1.098885 2.066475 27 H 2.821787 6.333362 6.131267 2.618136 2.078979 28 H 3.981568 6.237450 6.037098 3.286828 1.997261 29 H 5.708675 6.535834 7.163901 4.437190 3.888207 30 H 4.802838 4.946441 5.495053 3.347092 2.667510 31 H 5.597943 6.541485 6.851053 4.398889 3.332070 11 12 13 14 15 11 C 0.000000 12 O 1.405889 0.000000 13 C 2.364343 1.421127 0.000000 14 H 4.460845 5.491264 5.983945 0.000000 15 H 5.764282 6.190308 6.662839 3.113066 0.000000 16 H 4.015016 4.157988 3.807697 3.716151 3.927824 17 H 4.765443 4.629405 4.501556 4.330781 3.132611 18 H 5.003289 5.400200 6.339816 3.834479 2.495714 19 H 5.329117 6.118109 7.062334 2.936430 2.772982 20 H 3.229481 4.338391 5.315946 2.326820 3.977271 21 H 3.187953 3.853634 5.083726 3.813121 4.264906 22 H 6.423620 6.675051 6.643455 3.976713 2.362972 23 H 6.320962 6.578586 6.228463 4.266335 3.839059 24 H 6.633847 7.344113 7.462348 2.773149 2.958122 25 H 5.613480 6.371340 6.307621 2.483880 3.848203 26 H 2.532957 2.552073 3.329986 3.913576 3.740376 27 H 1.097657 1.995377 3.262050 4.653809 5.904126 28 H 1.099789 2.071256 2.585467 4.847126 6.574942 29 H 3.276274 2.028415 1.092110 6.905112 7.224787 30 H 2.680099 2.092970 1.095999 5.410144 5.980060 31 H 2.651270 2.088258 1.100646 6.375025 7.457181 16 17 18 19 20 16 H 0.000000 17 H 1.769633 0.000000 18 H 5.058411 4.301316 0.000000 19 H 5.474085 5.168320 1.763801 0.000000 20 H 4.600193 4.973910 3.063881 2.435691 0.000000 21 H 5.104544 5.016366 2.420555 2.735312 1.763609 22 H 3.058943 2.414941 4.679864 4.980149 5.500950 23 H 2.446223 2.736247 5.938420 6.099441 5.988744 24 H 3.964545 4.221734 5.112629 4.536133 4.957902 25 H 2.992614 3.974329 5.594325 5.093273 4.624891 26 H 3.148481 2.916592 3.020264 3.979765 3.038063 27 H 4.850766 5.379799 4.698760 4.984748 2.903208 28 H 4.451669 5.500335 5.975279 6.097082 3.810695 29 H 4.451963 4.850190 6.829915 7.756048 6.177887 30 H 2.786252 3.609182 6.045051 6.731319 5.153181 31 H 4.381814 5.361038 7.179351 7.719098 5.748642 21 22 23 24 25 21 H 0.000000 22 H 6.016564 0.000000 23 H 6.736296 1.757305 0.000000 24 H 6.092693 2.416760 2.737813 0.000000 25 H 5.908856 3.055940 2.430282 1.764949 0.000000 26 H 2.447497 4.650177 5.115344 5.482924 5.042122 27 H 2.537960 6.933417 7.052492 7.050118 6.213894 28 H 4.082918 7.055925 6.721740 7.046269 5.819043 29 H 5.709233 7.151373 6.794344 8.235720 7.168546 30 H 5.129014 5.693300 5.171601 6.582614 5.418774 31 H 5.717832 7.358816 6.752402 7.944191 6.614221 26 27 28 29 30 26 H 0.000000 27 H 2.732397 0.000000 28 H 3.574801 1.799046 0.000000 29 H 3.843543 4.015934 3.575925 0.000000 30 H 3.091917 3.684978 2.964851 1.785322 0.000000 31 H 4.227115 3.574652 2.391318 1.784793 1.783186 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 1.932332 0.190870 0.787775 2 6 0 1.968896 0.896062 -0.546893 3 6 0 0.866263 -0.108121 -0.256695 4 6 0 1.005571 -1.557437 -0.684571 5 6 0 1.326784 2.278214 -0.622522 6 6 0 -0.059923 2.110787 0.039518 7 6 0 2.454847 -1.930197 -0.297880 8 6 0 2.773708 -1.069118 0.949695 9 6 0 -0.450088 0.634474 -0.212841 10 8 0 -1.292946 0.085968 0.813901 11 6 0 -2.644747 0.455037 0.716146 12 8 0 -3.312125 -0.093590 -0.392970 13 6 0 -3.460018 -1.505329 -0.324245 14 1 0 1.699704 0.769282 1.678503 15 1 0 2.772797 0.663413 -1.241847 16 1 0 0.285164 -2.160564 -0.117285 17 1 0 0.804194 -1.719652 -1.750627 18 1 0 1.211778 2.561659 -1.675978 19 1 0 1.922928 3.062724 -0.141639 20 1 0 0.002006 2.260280 1.122770 21 1 0 -0.794155 2.823289 -0.346741 22 1 0 3.133955 -1.668454 -1.116960 23 1 0 2.582523 -3.000878 -0.112624 24 1 0 3.847159 -0.868646 1.049229 25 1 0 2.456077 -1.589523 1.861802 26 1 0 -0.964566 0.527577 -1.177949 27 1 0 -2.763830 1.541163 0.611263 28 1 0 -3.103300 0.117117 1.656931 29 1 0 -4.015360 -1.809982 -1.213901 30 1 0 -2.490824 -2.016815 -0.308151 31 1 0 -4.027440 -1.802457 0.570835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2832183 0.5483674 0.4366973 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 867.9895571038 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) = -580.436477970 A.U. after 10 cycles Convg = 0.3384D-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 -0.000253303 0.001897019 0.000325063 2 6 0.000179166 -0.001708635 -0.000401605 3 6 0.000272548 -0.000174581 0.000228300 4 6 0.000122088 0.000014194 -0.000183991 5 6 -0.000452449 0.000260171 0.000222543 6 6 0.000190652 0.000419623 -0.000253170 7 6 -0.000258822 -0.000304201 0.000162774 8 6 0.000095933 -0.000364495 -0.000632421 9 6 -0.000749091 -0.000346357 0.000658254 10 8 0.000512918 -0.000030104 -0.000431480 11 6 -0.000514185 0.000244570 0.000211737 12 8 0.000049413 -0.000036916 0.000025795 13 6 0.000053951 0.000068249 0.000067293 14 1 0.000245839 -0.000523109 0.000056732 15 1 0.000185283 0.000607363 0.000070864 16 1 0.000050650 0.000007272 -0.000138154 17 1 -0.000097073 0.000097819 0.000049877 18 1 0.000148058 -0.000020108 0.000157837 19 1 0.000066946 -0.000053850 0.000016768 20 1 -0.000059303 0.000162714 -0.000099987 21 1 -0.000060129 0.000012825 -0.000003311 22 1 -0.000132478 -0.000179267 0.000007128 23 1 0.000006928 -0.000029101 0.000049536 24 1 0.000024701 0.000083839 0.000109409 25 1 0.000104900 0.000014346 -0.000054561 26 1 0.000169408 0.000010374 -0.000047699 27 1 0.000017939 -0.000093079 -0.000154729 28 1 0.000075395 0.000018896 -0.000058669 29 1 0.000026760 -0.000036743 0.000050068 30 1 -0.000028452 0.000001577 0.000008759 31 1 0.000005806 -0.000020305 -0.000018958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001897019 RMS 0.000350390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000642148 RMS 0.000127734 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -4.99D-05 DEPred=-7.37D-05 R= 6.78D-01 SS= 1.41D+00 RLast= 2.04D-01 DXNew= 4.0363D+00 6.1128D-01 Trust test= 6.78D-01 RLast= 2.04D-01 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00296 0.00622 0.01013 0.01208 0.01394 Eigenvalues --- 0.01542 0.01660 0.01732 0.01932 0.02035 Eigenvalues --- 0.02502 0.02942 0.03207 0.03416 0.03850 Eigenvalues --- 0.04451 0.04518 0.05068 0.05220 0.05312 Eigenvalues --- 0.05644 0.05702 0.05923 0.06250 0.06304 Eigenvalues --- 0.06788 0.07149 0.07203 0.07237 0.07305 Eigenvalues --- 0.07422 0.07734 0.07870 0.08738 0.09740 Eigenvalues --- 0.09916 0.09966 0.10113 0.10580 0.10785 Eigenvalues --- 0.11556 0.12579 0.12857 0.14543 0.14688 Eigenvalues --- 0.14764 0.16002 0.16018 0.16165 0.19277 Eigenvalues --- 0.19556 0.22052 0.22166 0.24644 0.25072 Eigenvalues --- 0.25824 0.27999 0.28603 0.28714 0.28957 Eigenvalues --- 0.30251 0.30521 0.31251 0.31807 0.31995 Eigenvalues --- 0.32098 0.32231 0.32304 0.32357 0.32368 Eigenvalues --- 0.32375 0.32387 0.32400 0.32429 0.32458 Eigenvalues --- 0.32472 0.32488 0.32559 0.32648 0.33288 Eigenvalues --- 0.34246 0.34333 0.34508 0.41123 0.43883 Eigenvalues --- 0.45286 0.479131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 8 7 RFO step: Lambda=-1.20191774D-05. DIIS coeffs: 0.74387 0.25613 Iteration 1 RMS(Cart)= 0.01085718 RMS(Int)= 0.00004793 Iteration 2 RMS(Cart)= 0.00006905 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85341 -0.00040 0.00070 -0.00442 -0.00372 2.84969 R2 2.87637 -0.00018 -0.00010 -0.00012 -0.00022 2.87615 R3 2.87940 0.00064 -0.00084 0.00360 0.00276 2.88216 R4 2.05457 -0.00001 -0.00013 0.00055 0.00043 2.05500 R5 2.87114 -0.00002 -0.00047 0.00187 0.00139 2.87253 R6 2.88353 0.00046 -0.00047 0.00197 0.00149 2.88502 R7 2.05567 -0.00003 -0.00002 0.00027 0.00025 2.05592 R8 2.86778 0.00024 0.00001 -0.00012 -0.00010 2.86768 R9 2.85727 0.00032 -0.00009 0.00105 0.00097 2.85824 R10 2.92076 0.00006 -0.00024 0.00051 0.00028 2.92104 R11 2.07402 -0.00009 0.00010 -0.00013 -0.00003 2.07400 R12 2.07297 0.00002 0.00024 -0.00015 0.00009 2.07306 R13 2.92101 -0.00003 0.00001 -0.00062 -0.00061 2.92040 R14 2.07297 -0.00013 0.00027 -0.00072 -0.00046 2.07251 R15 2.07189 0.00006 0.00010 0.00038 0.00048 2.07238 R16 2.92475 0.00022 -0.00030 0.00133 0.00104 2.92579 R17 2.06976 -0.00015 0.00021 -0.00052 -0.00031 2.06946 R18 2.06660 0.00003 0.00007 0.00044 0.00051 2.06710 R19 2.92729 -0.00003 -0.00015 0.00003 -0.00012 2.92717 R20 2.07060 -0.00015 0.00020 -0.00049 -0.00029 2.07031 R21 2.06748 0.00001 0.00023 -0.00007 0.00016 2.06764 R22 2.07215 0.00000 0.00011 0.00019 0.00030 2.07246 R23 2.07324 -0.00009 0.00019 -0.00042 -0.00023 2.07301 R24 2.71586 -0.00039 0.00063 -0.00285 -0.00222 2.71364 R25 2.07659 -0.00004 0.00015 -0.00005 0.00010 2.07669 R26 2.65447 0.00037 -0.00016 0.00149 0.00133 2.65579 R27 2.65675 -0.00014 0.00017 -0.00045 -0.00028 2.65647 R28 2.07427 -0.00013 0.00037 -0.00090 -0.00053 2.07374 R29 2.07830 -0.00009 0.00038 -0.00087 -0.00049 2.07781 R30 2.68554 -0.00010 -0.00010 -0.00011 -0.00021 2.68533 R31 2.06379 -0.00006 0.00029 -0.00038 -0.00010 2.06369 R32 2.07114 -0.00002 0.00019 -0.00023 -0.00005 2.07109 R33 2.07992 -0.00002 0.00017 -0.00022 -0.00005 2.07987 A1 2.05641 -0.00009 0.00016 -0.00157 -0.00141 2.05500 A2 2.07245 0.00021 -0.00088 0.00466 0.00377 2.07622 A3 1.87259 -0.00017 0.00081 -0.00168 -0.00086 1.87173 A4 2.11393 0.00021 -0.00102 0.00624 0.00521 2.11914 A5 2.06123 -0.00014 0.00072 -0.00503 -0.00430 2.05693 A6 2.04502 -0.00006 0.00022 -0.00119 -0.00097 2.04405 A7 2.07453 0.00026 -0.00142 0.00659 0.00516 2.07969 A8 1.87836 -0.00014 0.00066 -0.00102 -0.00036 1.87800 A9 2.11413 0.00023 -0.00100 0.00573 0.00473 2.11885 A10 2.06353 -0.00020 0.00107 -0.00642 -0.00535 2.05818 A11 1.89313 0.00012 0.00012 0.00176 0.00188 1.89501 A12 2.08677 0.00008 -0.00064 0.00450 0.00386 2.09063 A13 2.10684 0.00006 -0.00023 0.00159 0.00134 2.10818 A14 1.88889 0.00012 0.00041 0.00040 0.00082 1.88971 A15 2.16174 -0.00018 0.00003 -0.00406 -0.00403 2.15770 A16 1.81921 0.00009 0.00121 0.00156 0.00277 1.82198 A17 1.89529 -0.00005 -0.00027 0.00067 0.00041 1.89570 A18 1.98054 -0.00002 0.00002 -0.00234 -0.00233 1.97821 A19 1.93225 -0.00005 -0.00082 0.00102 0.00020 1.93245 A20 1.96017 0.00006 -0.00062 0.00159 0.00098 1.96115 A21 1.87607 -0.00003 0.00043 -0.00233 -0.00190 1.87417 A22 1.83193 0.00014 0.00088 0.00244 0.00332 1.83525 A23 1.90262 -0.00007 -0.00049 0.00148 0.00098 1.90359 A24 1.97968 -0.00003 -0.00014 -0.00232 -0.00246 1.97722 A25 1.92330 -0.00005 -0.00115 0.00298 0.00182 1.92512 A26 1.95783 0.00002 0.00015 -0.00154 -0.00139 1.95644 A27 1.86850 -0.00001 0.00066 -0.00270 -0.00204 1.86645 A28 1.83345 0.00000 0.00138 0.00051 0.00191 1.83535 A29 1.93702 -0.00002 -0.00045 0.00095 0.00050 1.93753 A30 1.96110 0.00006 -0.00079 0.00102 0.00022 1.96133 A31 1.88148 -0.00006 0.00037 -0.00072 -0.00036 1.88112 A32 1.97645 0.00004 -0.00094 0.00016 -0.00079 1.97567 A33 1.87377 -0.00003 0.00046 -0.00190 -0.00144 1.87233 A34 1.83428 -0.00005 0.00142 0.00046 0.00188 1.83616 A35 1.91402 -0.00004 -0.00011 0.00049 0.00038 1.91440 A36 1.96905 0.00009 -0.00110 0.00119 0.00009 1.96914 A37 1.91950 -0.00002 -0.00027 0.00097 0.00070 1.92020 A38 1.96449 0.00006 -0.00059 -0.00043 -0.00103 1.96346 A39 1.86296 -0.00004 0.00063 -0.00255 -0.00192 1.86103 A40 1.83425 0.00012 0.00099 0.00243 0.00342 1.83767 A41 1.98125 -0.00006 -0.00045 -0.00155 -0.00200 1.97925 A42 1.89729 -0.00006 0.00011 -0.00058 -0.00047 1.89682 A43 1.95653 0.00009 -0.00055 0.00117 0.00063 1.95716 A44 1.92442 -0.00010 -0.00069 0.00089 0.00020 1.92462 A45 1.86991 0.00000 0.00056 -0.00229 -0.00173 1.86818 A46 1.82734 -0.00001 0.00121 0.00053 0.00175 1.82908 A47 1.92182 0.00007 -0.00025 0.00021 -0.00005 1.92177 A48 1.91171 -0.00012 0.00016 -0.00237 -0.00221 1.90950 A49 1.97731 0.00008 -0.00029 0.00056 0.00026 1.97756 A50 1.93266 -0.00006 -0.00078 0.00049 -0.00029 1.93236 A51 1.89204 0.00003 -0.00001 0.00046 0.00045 1.89249 A52 1.99808 0.00005 -0.00013 0.00076 0.00063 1.99871 A53 1.99237 0.00000 0.00028 -0.00106 -0.00078 1.99159 A54 1.95092 -0.00006 0.00013 -0.00101 -0.00088 1.95004 A55 1.83484 -0.00001 0.00034 -0.00113 -0.00079 1.83405 A56 1.83305 -0.00002 -0.00019 0.00011 -0.00009 1.83296 A57 1.93587 0.00003 -0.00003 0.00038 0.00034 1.93622 A58 1.91828 0.00007 -0.00056 0.00293 0.00237 1.92065 A59 1.98112 -0.00011 0.00006 0.00007 0.00013 1.98125 A60 1.86569 0.00000 -0.00053 0.00098 0.00045 1.86614 A61 1.95227 0.00002 -0.00023 0.00029 0.00007 1.95233 A62 1.94030 0.00004 -0.00007 0.00013 0.00006 1.94036 A63 1.90863 -0.00001 0.00035 -0.00065 -0.00029 1.90834 A64 1.90183 -0.00001 0.00022 -0.00028 -0.00007 1.90176 A65 1.89437 -0.00002 0.00027 -0.00049 -0.00022 1.89415 D1 -2.95758 -0.00025 0.00144 -0.00090 0.00055 -2.95703 D2 -0.28935 -0.00030 0.00145 -0.00495 -0.00350 -0.29285 D3 -0.27411 -0.00034 0.00165 -0.00671 -0.00507 -0.27917 D4 2.39412 -0.00039 0.00166 -0.01076 -0.00912 2.38500 D5 0.04740 0.00000 -0.00005 0.00162 0.00156 0.04895 D6 2.66285 -0.00004 -0.00083 0.00386 0.00304 2.66588 D7 -2.39315 0.00022 -0.00111 0.00475 0.00364 -2.38951 D8 0.22231 0.00018 -0.00188 0.00699 0.00511 0.22742 D9 -0.84171 -0.00012 -0.00437 -0.00637 -0.01074 -0.85245 D10 1.30233 0.00003 -0.00464 -0.00416 -0.00880 1.29353 D11 -2.90181 -0.00005 -0.00414 -0.00841 -0.01255 -2.91436 D12 0.28982 -0.00009 -0.00435 -0.00537 -0.00972 0.28010 D13 2.43386 0.00007 -0.00462 -0.00316 -0.00778 2.42609 D14 -1.77028 -0.00001 -0.00412 -0.00741 -0.01153 -1.78180 D15 2.75502 -0.00013 -0.00415 -0.00317 -0.00732 2.74770 D16 -1.38412 0.00002 -0.00441 -0.00096 -0.00538 -1.38950 D17 0.69492 -0.00005 -0.00392 -0.00521 -0.00913 0.68579 D18 2.68400 -0.00005 -0.00042 0.00060 0.00016 2.68416 D19 0.04180 0.00003 -0.00083 0.00566 0.00482 0.04662 D20 0.23173 0.00018 -0.00188 0.00580 0.00392 0.23565 D21 -2.41047 0.00026 -0.00229 0.01086 0.00857 -2.40189 D22 -0.84761 -0.00006 -0.00400 -0.00717 -0.01117 -0.85878 D23 -2.90776 -0.00004 -0.00289 -0.01266 -0.01554 -2.92331 D24 1.29550 0.00005 -0.00329 -0.00879 -0.01208 1.28342 D25 0.28882 -0.00011 -0.00379 -0.00721 -0.01101 0.27781 D26 -1.77134 -0.00009 -0.00268 -0.01270 -0.01538 -1.78672 D27 2.43192 0.00000 -0.00308 -0.00884 -0.01192 2.42001 D28 2.76430 -0.00013 -0.00332 -0.00675 -0.01007 2.75422 D29 0.70414 -0.00012 -0.00221 -0.01224 -0.01445 0.68969 D30 -1.37578 -0.00003 -0.00261 -0.00837 -0.01098 -1.38676 D31 -0.36467 0.00009 0.00441 0.00287 0.00728 -0.35738 D32 1.69570 0.00005 0.00397 0.00516 0.00913 1.70483 D33 -2.50251 -0.00003 0.00434 0.00122 0.00556 -2.49695 D34 0.76893 0.00001 0.00491 0.00142 0.00633 0.77527 D35 2.82930 -0.00002 0.00447 0.00372 0.00819 2.83749 D36 -1.36891 -0.00011 0.00484 -0.00023 0.00461 -1.36430 D37 -2.95234 0.00002 0.00548 -0.00278 0.00270 -2.94964 D38 -0.89197 -0.00001 0.00503 -0.00049 0.00455 -0.88742 D39 1.19300 -0.00009 0.00540 -0.00444 0.00098 1.19398 D40 0.77512 0.00002 0.00563 -0.00327 0.00236 0.77748 D41 -1.35592 -0.00010 0.00540 -0.00436 0.00104 -1.35488 D42 2.84817 -0.00010 0.00546 -0.00359 0.00188 2.85005 D43 -0.35455 0.00010 0.00505 -0.00145 0.00359 -0.35096 D44 -2.48558 -0.00002 0.00481 -0.00254 0.00227 -2.48331 D45 1.71851 -0.00003 0.00488 -0.00177 0.00311 1.72162 D46 -2.97738 0.00010 0.00471 0.00175 0.00645 -2.97093 D47 1.17477 -0.00003 0.00447 0.00066 0.00513 1.17990 D48 -0.90433 -0.00003 0.00454 0.00143 0.00597 -0.89836 D49 0.53917 -0.00018 -0.00700 -0.00659 -0.01358 0.52559 D50 -1.52343 -0.00010 -0.00741 -0.00822 -0.01563 -1.53906 D51 2.68580 -0.00008 -0.00743 -0.00610 -0.01352 2.67228 D52 -1.49565 -0.00014 -0.00696 -0.00871 -0.01567 -1.51132 D53 2.72494 -0.00007 -0.00738 -0.01034 -0.01772 2.70721 D54 0.65099 -0.00005 -0.00739 -0.00822 -0.01562 0.63537 D55 2.69032 -0.00011 -0.00653 -0.00752 -0.01405 2.67627 D56 0.62772 -0.00004 -0.00695 -0.00916 -0.01610 0.61162 D57 -1.44623 -0.00001 -0.00696 -0.00703 -0.01399 -1.46022 D58 -0.50418 0.00017 0.00687 0.00626 0.01314 -0.49105 D59 1.52463 0.00008 0.00786 0.00617 0.01403 1.53866 D60 -2.66032 0.00007 0.00759 0.00511 0.01269 -2.64763 D61 1.54190 0.00014 0.00622 0.01080 0.01702 1.55892 D62 -2.71248 0.00006 0.00720 0.01071 0.01792 -2.69456 D63 -0.61423 0.00005 0.00694 0.00964 0.01658 -0.59766 D64 -2.66133 0.00010 0.00637 0.00840 0.01477 -2.64656 D65 -0.63252 0.00002 0.00735 0.00831 0.01566 -0.61686 D66 1.46572 0.00001 0.00708 0.00724 0.01433 1.48004 D67 0.52960 -0.00019 -0.00734 -0.00320 -0.01053 0.51907 D68 2.62395 -0.00007 -0.00702 -0.00229 -0.00931 2.61463 D69 -1.52923 -0.00002 -0.00782 -0.00094 -0.00876 -1.53800 D70 -1.53705 -0.00014 -0.00770 -0.00421 -0.01191 -1.54896 D71 0.55730 -0.00002 -0.00739 -0.00331 -0.01070 0.54660 D72 2.68730 0.00003 -0.00819 -0.00195 -0.01015 2.67715 D73 2.67589 -0.00008 -0.00795 -0.00147 -0.00942 2.66648 D74 -1.51294 0.00004 -0.00763 -0.00057 -0.00820 -1.52115 D75 0.61706 0.00009 -0.00843 0.00078 -0.00765 0.60941 D76 -0.51423 0.00017 0.00706 0.00738 0.01443 -0.49980 D77 -2.67410 0.00011 0.00728 0.00696 0.01423 -2.65987 D78 1.52743 0.00012 0.00739 0.00848 0.01587 1.54330 D79 1.54466 0.00009 0.00758 0.00869 0.01628 1.56094 D80 -0.61521 0.00003 0.00780 0.00828 0.01608 -0.59913 D81 -2.69686 0.00003 0.00792 0.00980 0.01772 -2.67915 D82 -2.66380 0.00005 0.00781 0.00585 0.01367 -2.65013 D83 1.45951 0.00000 0.00803 0.00544 0.01347 1.47298 D84 -0.62214 0.00000 0.00815 0.00696 0.01510 -0.60703 D85 -2.86602 0.00007 0.00071 0.00241 0.00312 -2.86289 D86 1.37756 -0.00001 -0.00046 0.00126 0.00080 1.37836 D87 -0.77495 -0.00001 0.00075 -0.00008 0.00067 -0.77428 D88 1.19361 0.00002 -0.00043 0.00577 0.00533 1.19894 D89 -0.88374 0.00010 -0.00047 0.00711 0.00664 -0.87709 D90 -2.96421 0.00005 -0.00007 0.00482 0.00475 -2.95947 D91 1.16868 0.00003 0.00079 -0.00095 -0.00015 1.16853 D92 -2.97158 -0.00006 0.00099 -0.00278 -0.00179 -2.97338 D93 -0.90006 0.00002 0.00019 0.00096 0.00115 -0.89891 D94 3.10997 0.00000 0.00090 -0.00015 0.00075 3.11073 D95 -1.08450 -0.00001 0.00086 -0.00015 0.00072 -1.08378 D96 1.03635 0.00000 0.00100 -0.00048 0.00052 1.03687 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.042868 0.001800 NO RMS Displacement 0.010849 0.001200 NO Predicted change in Energy=-3.698619D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.586383 -5.350787 3.046225 2 6 0 7.928171 -4.174982 2.166059 3 6 0 6.509291 -4.720256 2.175155 4 6 0 6.062549 -5.740465 1.144411 5 6 0 7.895042 -2.791041 2.809790 6 6 0 6.538886 -2.721038 3.547506 7 6 0 7.225950 -6.756174 1.079876 8 6 0 7.850579 -6.749020 2.497325 9 6 0 5.598116 -3.661591 2.755400 10 8 0 4.587505 -4.273458 3.571719 11 6 0 3.494893 -3.441003 3.868920 12 8 0 2.682968 -3.141719 2.761077 13 6 0 1.985787 -4.268690 2.248085 14 1 0 7.591292 -5.219428 4.125709 15 1 0 8.587571 -4.324824 1.313788 16 1 0 5.144999 -6.223334 1.504235 17 1 0 5.838525 -5.299589 0.165182 18 1 0 7.939851 -2.028617 2.022701 19 1 0 8.740798 -2.605591 3.482810 20 1 0 6.625087 -3.114421 4.565879 21 1 0 6.159573 -1.698011 3.625452 22 1 0 7.965194 -6.424267 0.342577 23 1 0 6.901354 -7.754190 0.770424 24 1 0 8.913883 -7.017133 2.481723 25 1 0 7.344130 -7.480071 3.139557 26 1 0 5.103015 -3.118297 1.938475 27 1 0 3.819797 -2.466501 4.254952 28 1 0 2.925260 -3.980608 4.639187 29 1 0 1.370327 -3.911641 1.419642 30 1 0 2.671848 -5.041784 1.883659 31 1 0 1.331977 -4.713871 3.013399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507988 0.000000 3 C 1.521992 1.520075 0.000000 4 C 2.467958 2.641032 1.517510 0.000000 5 C 2.589106 1.526689 2.458646 3.851055 0.000000 6 C 2.874736 2.439767 2.425097 3.888277 1.545408 7 C 2.443677 2.887121 2.420372 1.545747 4.377507 8 C 1.525171 2.596427 2.453311 2.458579 3.970543 9 C 2.625104 2.457652 1.512513 2.670712 2.456967 10 O 3.229559 3.625690 2.417288 3.196825 3.703768 11 C 4.589596 4.805457 3.686722 4.393555 4.572255 12 O 5.385607 5.379018 4.180410 4.559458 5.224085 13 C 5.759743 5.943689 4.546572 4.472607 6.117046 14 H 1.087458 2.246015 2.285730 3.390674 2.778663 15 H 2.248625 1.087946 2.284200 2.899735 2.251690 16 H 3.016526 3.518495 2.137912 1.097512 4.587793 17 H 3.370169 3.104009 2.196712 1.097018 4.185215 18 H 3.494189 2.151179 3.051994 4.251291 1.096726 19 H 3.009880 2.203901 3.340867 4.740101 1.096654 20 H 2.869629 2.929497 2.882304 4.349598 2.191166 21 H 3.964096 3.375374 3.370405 4.744092 2.207232 22 H 2.933525 2.895814 2.895108 2.174990 4.392311 23 H 3.380071 3.976542 3.366265 2.213267 5.457039 24 H 2.204003 3.024747 3.339415 3.398292 4.359532 25 H 2.145052 3.494627 3.040330 2.940967 4.732785 26 H 3.518272 3.024878 2.144738 2.902931 2.943077 27 H 4.895641 4.915396 4.079012 5.042246 4.336063 28 H 5.112825 5.584198 4.411780 5.015290 5.427752 29 H 6.584547 6.605438 5.256767 5.043540 6.764626 30 H 5.059614 5.334794 3.861905 3.539985 5.762405 31 H 6.286839 6.672194 5.244738 5.188962 6.841971 6 7 8 9 10 6 C 0.000000 7 C 4.779496 0.000000 8 C 4.364408 1.548992 0.000000 9 C 1.548263 3.877328 3.830459 0.000000 10 O 2.493688 4.397108 4.234428 1.435999 0.000000 11 C 3.144447 5.717509 5.638816 2.390006 1.405386 12 O 3.957719 6.043957 6.307645 2.961146 2.359075 13 C 4.981408 5.917061 6.372593 3.697953 2.919069 14 H 2.771972 3.431058 2.249114 2.877039 3.197577 15 H 3.429101 2.796461 2.796542 3.384519 4.593628 16 H 4.287651 2.189602 2.929630 2.886738 2.896085 17 H 4.310399 2.209809 3.404131 3.074095 3.771272 18 H 2.183388 4.873230 4.745044 2.947402 4.321689 19 H 2.205886 5.029533 4.351055 3.394218 4.476553 20 H 1.095109 5.076970 4.357873 2.152185 2.546264 21 H 1.093864 5.762130 5.444710 2.219881 3.017816 22 H 5.100963 1.095561 2.182095 4.365450 5.144135 23 H 5.759877 1.094147 2.212144 4.731588 5.031566 24 H 5.023239 2.209613 1.096697 4.725344 5.237689 25 H 4.843886 2.186385 1.096990 4.216270 4.250660 26 H 2.192834 4.298628 4.587328 1.098936 2.065826 27 H 2.821119 6.331215 6.138113 2.615208 2.078768 28 H 3.979519 6.234453 6.042387 3.285511 1.997074 29 H 5.714835 6.518829 7.155821 4.440830 3.887490 30 H 4.807101 4.932043 5.487303 3.350806 2.666385 31 H 5.600764 6.530577 6.848382 4.401568 3.332289 11 12 13 14 15 11 C 0.000000 12 O 1.405742 0.000000 13 C 2.364228 1.421016 0.000000 14 H 4.473166 5.501885 5.987575 0.000000 15 H 5.765865 6.193441 6.667804 3.114448 0.000000 16 H 4.006988 4.139759 3.788743 3.723480 3.935977 17 H 4.760737 4.620888 4.499425 4.331788 3.134759 18 H 5.016075 5.423929 6.365501 3.837370 2.488908 19 H 5.326022 6.124184 7.065452 2.926914 2.771984 20 H 3.223433 4.335707 5.312966 2.357617 3.986542 21 H 3.193402 3.862411 5.091760 3.834117 4.259003 22 H 6.427950 6.672794 6.635570 3.987922 2.395468 23 H 6.309377 6.559907 6.204434 4.261334 3.859939 24 H 6.639161 7.343103 7.457013 2.771945 2.952809 25 H 5.626958 6.378948 6.310272 2.478727 3.851644 26 H 2.533143 2.556139 3.337120 3.923043 3.740063 27 H 1.097378 1.994984 3.261747 4.671133 5.902159 28 H 1.099530 2.071168 2.585144 4.854914 6.575601 29 H 3.276316 2.028609 1.092059 6.908944 7.229836 30 H 2.679769 2.092901 1.095975 5.409184 5.986197 31 H 2.651475 2.088183 1.100618 6.377448 7.462150 16 17 18 19 20 16 H 0.000000 17 H 1.768430 0.000000 18 H 5.067116 4.308736 0.000000 19 H 5.471069 5.165991 1.762479 0.000000 20 H 4.607566 4.975919 3.061916 2.430675 0.000000 21 H 5.099752 5.004788 2.418161 2.739849 1.762759 22 H 3.056685 2.412280 4.705869 5.004489 5.530574 23 H 2.442700 2.742443 5.952215 6.103168 6.000772 24 H 3.973674 4.215940 5.103404 4.527012 4.981311 25 H 3.014936 3.983498 5.596481 5.082229 4.648690 26 H 3.135536 2.905783 3.040088 3.985135 3.036440 27 H 4.841116 5.369158 4.706329 4.983152 2.895881 28 H 4.448032 5.499412 5.983510 6.086736 3.800575 29 H 4.427102 4.844054 6.860620 7.764423 6.176315 30 H 2.767038 3.612127 6.070450 6.732345 5.151420 31 H 4.369805 5.363243 7.201117 7.717242 5.743296 21 22 23 24 25 21 H 0.000000 22 H 6.031172 0.000000 23 H 6.736374 1.755991 0.000000 24 H 6.098147 2.414010 2.742639 0.000000 25 H 5.922118 3.053447 2.425692 1.763854 0.000000 26 H 2.445285 4.654933 5.107825 5.478938 5.048789 27 H 2.541928 6.939374 7.042556 7.057075 6.229038 28 H 4.086402 7.059268 6.709439 7.052569 5.832798 29 H 5.718622 7.139021 6.766013 8.226623 7.167853 30 H 5.136037 5.683810 5.146374 6.574395 5.417817 31 H 5.725007 7.352436 6.729966 7.941851 6.619197 26 27 28 29 30 26 H 0.000000 27 H 2.727187 0.000000 28 H 3.574918 1.800098 0.000000 29 H 3.851174 4.015883 3.576037 0.000000 30 H 3.100545 3.684141 2.963654 1.785075 0.000000 31 H 4.233444 3.575105 2.391530 1.784687 1.783002 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 1.934775 0.187661 0.788018 2 6 0 1.973005 0.895316 -0.543068 3 6 0 0.866541 -0.106500 -0.255440 4 6 0 0.998729 -1.555190 -0.687483 5 6 0 1.334850 2.280452 -0.613334 6 6 0 -0.059016 2.116317 0.033568 7 6 0 2.443069 -1.942557 -0.296124 8 6 0 2.774022 -1.076187 0.944541 9 6 0 -0.449036 0.638674 -0.214580 10 8 0 -1.293340 0.093943 0.811339 11 6 0 -2.645968 0.461599 0.709682 12 8 0 -3.311526 -0.097495 -0.395107 13 6 0 -3.458031 -1.508621 -0.314213 14 1 0 1.709562 0.762136 1.683463 15 1 0 2.775874 0.668223 -1.241250 16 1 0 0.270389 -2.155625 -0.127545 17 1 0 0.799674 -1.710290 -1.755083 18 1 0 1.233996 2.575549 -1.664787 19 1 0 1.930106 3.057613 -0.119026 20 1 0 -0.010124 2.271951 1.116458 21 1 0 -0.789013 2.827260 -0.364179 22 1 0 3.126048 -1.698261 -1.117168 23 1 0 2.557457 -3.013201 -0.101717 24 1 0 3.848707 -0.877049 1.034766 25 1 0 2.464570 -1.592056 1.861877 26 1 0 -0.961097 0.528757 -1.180691 27 1 0 -2.764531 1.546403 0.594013 28 1 0 -3.104040 0.130869 1.652950 29 1 0 -4.011395 -1.822151 -1.201952 30 1 0 -2.488380 -2.018956 -0.291905 31 1 0 -4.026528 -1.798534 0.582515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2797873 0.5490039 0.4362565 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 867.7363817678 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) = -580.436514024 A.U. after 9 cycles Convg = 0.4581D-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 -0.000222230 0.000374814 0.000162026 2 6 -0.000079643 -0.000408663 -0.000442038 3 6 0.000478214 0.000133999 0.000163682 4 6 -0.000168131 -0.000058773 -0.000096166 5 6 0.000081259 0.000303414 0.000201457 6 6 -0.000091971 0.000116274 -0.000096834 7 6 0.000091741 0.000071663 -0.000114374 8 6 0.000034929 -0.000243321 0.000072676 9 6 -0.000152536 -0.000131559 0.000215320 10 8 -0.000004596 -0.000119216 0.000059218 11 6 -0.000090872 -0.000092156 -0.000283471 12 8 0.000009695 0.000056944 0.000010979 13 6 0.000047966 -0.000033996 0.000075893 14 1 0.000053119 -0.000074605 -0.000052898 15 1 -0.000020872 0.000014150 0.000023904 16 1 0.000085347 0.000023405 0.000022258 17 1 0.000010075 -0.000029785 -0.000024597 18 1 -0.000038944 -0.000025435 -0.000016980 19 1 -0.000003042 -0.000053197 -0.000044398 20 1 0.000026673 -0.000050261 -0.000012638 21 1 0.000034556 -0.000115644 -0.000081200 22 1 0.000010544 0.000039089 0.000015876 23 1 -0.000077605 0.000040276 0.000104236 24 1 -0.000063801 0.000109822 -0.000011692 25 1 -0.000008136 0.000023612 -0.000011264 26 1 0.000135439 0.000038165 -0.000037533 27 1 -0.000047822 -0.000016423 0.000054851 28 1 -0.000021377 0.000097940 0.000092096 29 1 0.000012862 0.000023999 0.000043146 30 1 -0.000004295 0.000003473 0.000004850 31 1 -0.000016545 -0.000018004 0.000003613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478214 RMS 0.000127710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000197520 RMS 0.000051102 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 Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -3.61D-05 DEPred=-3.70D-05 R= 9.75D-01 SS= 1.41D+00 RLast= 1.03D-01 DXNew= 4.0363D+00 3.0768D-01 Trust test= 9.75D-01 RLast= 1.03D-01 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00297 0.00615 0.00963 0.01203 0.01393 Eigenvalues --- 0.01540 0.01660 0.01728 0.01924 0.02049 Eigenvalues --- 0.02511 0.02933 0.03201 0.03538 0.03894 Eigenvalues --- 0.04360 0.04655 0.05025 0.05210 0.05317 Eigenvalues --- 0.05637 0.05746 0.05889 0.06169 0.06356 Eigenvalues --- 0.06799 0.07169 0.07229 0.07269 0.07334 Eigenvalues --- 0.07448 0.07749 0.07886 0.08779 0.09727 Eigenvalues --- 0.09952 0.10044 0.10111 0.10578 0.10805 Eigenvalues --- 0.11582 0.12585 0.12893 0.14478 0.14703 Eigenvalues --- 0.14808 0.16002 0.16030 0.16194 0.19308 Eigenvalues --- 0.19569 0.21775 0.22179 0.24745 0.25076 Eigenvalues --- 0.25798 0.28041 0.28613 0.28635 0.28981 Eigenvalues --- 0.30185 0.30562 0.31247 0.31807 0.32003 Eigenvalues --- 0.32120 0.32227 0.32325 0.32361 0.32369 Eigenvalues --- 0.32387 0.32396 0.32417 0.32431 0.32460 Eigenvalues --- 0.32472 0.32485 0.32623 0.32650 0.33282 Eigenvalues --- 0.34223 0.34335 0.34443 0.41363 0.43898 Eigenvalues --- 0.45186 0.479081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 9 8 7 RFO step: Lambda=-1.25668677D-06. DIIS coeffs: 0.99100 0.02407 -0.01508 Iteration 1 RMS(Cart)= 0.00135184 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84969 -0.00010 -0.00001 -0.00015 -0.00016 2.84953 R2 2.87615 -0.00013 0.00001 -0.00066 -0.00066 2.87549 R3 2.88216 0.00004 0.00002 0.00032 0.00034 2.88250 R4 2.05500 -0.00006 0.00000 -0.00015 -0.00014 2.05486 R5 2.87253 -0.00014 0.00002 -0.00062 -0.00060 2.87193 R6 2.88502 0.00020 0.00001 0.00075 0.00076 2.88579 R7 2.05592 -0.00004 0.00000 -0.00009 -0.00009 2.05583 R8 2.86768 0.00005 0.00000 0.00009 0.00009 2.86777 R9 2.85824 -0.00003 0.00000 -0.00015 -0.00015 2.85809 R10 2.92104 -0.00007 0.00001 -0.00022 -0.00021 2.92083 R11 2.07400 -0.00008 -0.00001 -0.00023 -0.00024 2.07376 R12 2.07306 0.00001 -0.00002 0.00006 0.00004 2.07311 R13 2.92040 0.00004 0.00000 0.00017 0.00017 2.92057 R14 2.07251 -0.00002 -0.00001 -0.00008 -0.00009 2.07242 R15 2.07238 -0.00003 -0.00001 -0.00005 -0.00006 2.07232 R16 2.92579 -0.00006 0.00001 -0.00013 -0.00012 2.92567 R17 2.06946 0.00002 -0.00001 0.00003 0.00002 2.06948 R18 2.06710 -0.00013 -0.00001 -0.00034 -0.00035 2.06675 R19 2.92717 0.00003 0.00001 0.00007 0.00008 2.92725 R20 2.07031 0.00001 -0.00001 0.00002 0.00001 2.07032 R21 2.06764 -0.00004 -0.00001 -0.00011 -0.00013 2.06751 R22 2.07246 -0.00009 -0.00001 -0.00025 -0.00025 2.07220 R23 2.07301 -0.00002 -0.00001 -0.00006 -0.00007 2.07294 R24 2.71364 0.00013 -0.00002 0.00014 0.00012 2.71376 R25 2.07669 -0.00002 -0.00001 -0.00003 -0.00004 2.07665 R26 2.65579 0.00011 0.00000 0.00030 0.00030 2.65610 R27 2.65647 -0.00010 -0.00001 -0.00025 -0.00026 2.65621 R28 2.07374 -0.00001 -0.00002 -0.00007 -0.00008 2.07366 R29 2.07781 0.00003 -0.00002 0.00006 0.00005 2.07786 R30 2.68533 -0.00006 0.00001 -0.00015 -0.00014 2.68519 R31 2.06369 -0.00002 -0.00002 -0.00007 -0.00009 2.06360 R32 2.07109 -0.00001 -0.00001 -0.00001 -0.00002 2.07107 R33 2.07987 0.00001 -0.00001 0.00003 0.00003 2.07989 A1 2.05500 -0.00014 0.00000 -0.00041 -0.00041 2.05459 A2 2.07622 0.00015 0.00002 0.00071 0.00073 2.07695 A3 1.87173 -0.00003 -0.00004 -0.00027 -0.00031 1.87142 A4 2.11914 0.00006 0.00001 0.00099 0.00101 2.12015 A5 2.05693 -0.00002 0.00000 -0.00055 -0.00055 2.05638 A6 2.04405 -0.00015 0.00000 -0.00104 -0.00105 2.04301 A7 2.07969 0.00010 0.00004 0.00082 0.00085 2.08055 A8 1.87800 -0.00006 -0.00004 -0.00029 -0.00033 1.87768 A9 2.11885 0.00003 0.00002 0.00056 0.00058 2.11943 A10 2.05818 0.00004 -0.00001 0.00002 0.00001 2.05819 A11 1.89501 0.00008 -0.00002 0.00047 0.00044 1.89545 A12 2.09063 -0.00005 0.00000 0.00003 0.00003 2.09066 A13 2.10818 -0.00009 0.00000 -0.00029 -0.00029 2.10789 A14 1.88971 0.00013 -0.00003 0.00060 0.00057 1.89028 A15 2.15770 -0.00006 0.00003 -0.00057 -0.00053 2.15717 A16 1.82198 -0.00007 -0.00010 -0.00033 -0.00043 1.82155 A17 1.89570 0.00001 0.00001 -0.00019 -0.00018 1.89552 A18 1.97821 0.00004 0.00002 0.00034 0.00036 1.97857 A19 1.93245 0.00001 0.00005 -0.00012 -0.00008 1.93237 A20 1.96115 0.00002 0.00003 0.00007 0.00009 1.96124 A21 1.87417 0.00000 -0.00001 0.00022 0.00021 1.87438 A22 1.83525 -0.00006 -0.00008 -0.00017 -0.00025 1.83500 A23 1.90359 0.00000 0.00002 -0.00002 0.00000 1.90359 A24 1.97722 0.00000 0.00003 -0.00044 -0.00041 1.97681 A25 1.92512 0.00000 0.00005 0.00001 0.00006 1.92517 A26 1.95644 0.00005 0.00000 0.00033 0.00034 1.95677 A27 1.86645 0.00001 -0.00002 0.00028 0.00026 1.86671 A28 1.83535 0.00007 -0.00010 0.00025 0.00015 1.83551 A29 1.93753 -0.00001 0.00002 -0.00014 -0.00011 1.93741 A30 1.96133 -0.00004 0.00004 -0.00013 -0.00008 1.96125 A31 1.88112 -0.00004 -0.00002 -0.00022 -0.00024 1.88088 A32 1.97567 -0.00002 0.00006 -0.00025 -0.00019 1.97548 A33 1.87233 0.00004 -0.00001 0.00046 0.00045 1.87278 A34 1.83616 0.00004 -0.00010 0.00005 -0.00005 1.83611 A35 1.91440 -0.00001 0.00000 0.00017 0.00017 1.91457 A36 1.96914 -0.00005 0.00006 -0.00068 -0.00062 1.96852 A37 1.92020 0.00000 0.00001 0.00024 0.00025 1.92045 A38 1.96346 -0.00004 0.00004 -0.00047 -0.00042 1.96304 A39 1.86103 0.00005 -0.00002 0.00070 0.00068 1.86172 A40 1.83767 -0.00003 -0.00009 -0.00009 -0.00018 1.83749 A41 1.97925 -0.00003 0.00004 -0.00074 -0.00069 1.97856 A42 1.89682 0.00001 0.00000 0.00022 0.00022 1.89704 A43 1.95716 0.00000 0.00003 -0.00006 -0.00003 1.95713 A44 1.92462 0.00002 0.00004 0.00023 0.00026 1.92488 A45 1.86818 0.00002 -0.00002 0.00045 0.00044 1.86862 A46 1.82908 -0.00006 -0.00009 -0.00042 -0.00051 1.82857 A47 1.92177 0.00003 0.00002 0.00073 0.00075 1.92252 A48 1.90950 -0.00002 0.00001 -0.00108 -0.00107 1.90843 A49 1.97756 0.00008 0.00001 0.00104 0.00106 1.97862 A50 1.93236 -0.00004 0.00005 -0.00095 -0.00090 1.93146 A51 1.89249 0.00000 0.00000 0.00057 0.00057 1.89306 A52 1.99871 -0.00010 0.00000 -0.00032 -0.00032 1.99838 A53 1.99159 0.00010 -0.00001 0.00041 0.00040 1.99199 A54 1.95004 -0.00002 0.00000 -0.00013 -0.00013 1.94991 A55 1.83405 0.00006 -0.00001 0.00059 0.00057 1.83462 A56 1.83296 -0.00003 0.00001 -0.00027 -0.00026 1.83270 A57 1.93622 -0.00001 0.00000 0.00018 0.00018 1.93640 A58 1.92065 -0.00010 0.00001 -0.00084 -0.00082 1.91983 A59 1.98125 -0.00010 0.00000 -0.00039 -0.00040 1.98085 A60 1.86614 -0.00008 0.00003 -0.00052 -0.00049 1.86565 A61 1.95233 0.00001 0.00001 0.00008 0.00009 1.95242 A62 1.94036 0.00004 0.00000 0.00029 0.00029 1.94066 A63 1.90834 0.00002 -0.00002 0.00007 0.00006 1.90840 A64 1.90176 0.00000 -0.00001 -0.00005 -0.00006 1.90170 A65 1.89415 0.00000 -0.00001 0.00011 0.00010 1.89425 D1 -2.95703 0.00003 -0.00009 -0.00003 -0.00012 -2.95714 D2 -0.29285 0.00003 -0.00005 -0.00048 -0.00054 -0.29339 D3 -0.27917 -0.00001 -0.00005 -0.00076 -0.00081 -0.27998 D4 2.38500 -0.00001 -0.00002 -0.00121 -0.00122 2.38378 D5 0.04895 0.00001 -0.00001 -0.00020 -0.00021 0.04874 D6 2.66588 -0.00005 0.00002 -0.00050 -0.00048 2.66540 D7 -2.38951 0.00001 0.00003 -0.00011 -0.00008 -2.38959 D8 0.22742 -0.00005 0.00006 -0.00041 -0.00035 0.22708 D9 -0.85245 0.00004 0.00035 0.00059 0.00094 -0.85151 D10 1.29353 0.00001 0.00035 0.00000 0.00036 1.29389 D11 -2.91436 0.00003 0.00036 0.00026 0.00062 -2.91374 D12 0.28010 0.00000 0.00034 0.00033 0.00068 0.28078 D13 2.42609 -0.00003 0.00034 -0.00025 0.00009 2.42618 D14 -1.78180 -0.00001 0.00035 0.00001 0.00036 -1.78145 D15 2.74770 0.00003 0.00031 0.00097 0.00128 2.74897 D16 -1.38950 0.00000 0.00031 0.00038 0.00069 -1.38881 D17 0.68579 0.00002 0.00031 0.00064 0.00095 0.68675 D18 2.68416 -0.00002 0.00002 0.00021 0.00023 2.68440 D19 0.04662 0.00002 0.00001 0.00083 0.00083 0.04746 D20 0.23565 -0.00005 0.00008 -0.00013 -0.00006 0.23559 D21 -2.40189 -0.00001 0.00006 0.00048 0.00054 -2.40135 D22 -0.85878 0.00000 0.00034 -0.00034 0.00000 -0.85878 D23 -2.92331 0.00003 0.00031 -0.00024 0.00007 -2.92324 D24 1.28342 0.00002 0.00030 -0.00030 0.00000 1.28342 D25 0.27781 -0.00004 0.00032 -0.00070 -0.00038 0.27743 D26 -1.78672 -0.00001 0.00030 -0.00061 -0.00031 -1.78703 D27 2.42001 -0.00002 0.00029 -0.00066 -0.00038 2.41963 D28 2.75422 -0.00001 0.00029 -0.00012 0.00017 2.75439 D29 0.68969 0.00002 0.00026 -0.00002 0.00024 0.68993 D30 -1.38676 0.00001 0.00025 -0.00008 0.00017 -1.38659 D31 -0.35738 -0.00002 -0.00033 -0.00002 -0.00034 -0.35773 D32 1.70483 -0.00005 -0.00032 -0.00043 -0.00074 1.70409 D33 -2.49695 -0.00001 -0.00031 -0.00007 -0.00038 -2.49733 D34 0.77527 0.00003 -0.00035 0.00042 0.00007 0.77534 D35 2.83749 0.00000 -0.00034 0.00001 -0.00033 2.83716 D36 -1.36430 0.00003 -0.00033 0.00036 0.00004 -1.36427 D37 -2.94964 0.00004 -0.00035 0.00006 -0.00029 -2.94993 D38 -0.88742 0.00001 -0.00034 -0.00035 -0.00069 -0.88811 D39 1.19398 0.00004 -0.00033 0.00000 -0.00032 1.19365 D40 0.77748 0.00007 -0.00035 -0.00011 -0.00046 0.77702 D41 -1.35488 0.00000 -0.00033 -0.00150 -0.00183 -1.35671 D42 2.85005 -0.00002 -0.00034 -0.00198 -0.00232 2.84773 D43 -0.35096 0.00000 -0.00033 -0.00062 -0.00095 -0.35191 D44 -2.48331 -0.00007 -0.00030 -0.00201 -0.00232 -2.48563 D45 1.72162 -0.00009 -0.00031 -0.00249 -0.00281 1.71881 D46 -2.97093 0.00005 -0.00034 -0.00009 -0.00043 -2.97136 D47 1.17990 -0.00003 -0.00031 -0.00149 -0.00180 1.17810 D48 -0.89836 -0.00004 -0.00032 -0.00197 -0.00229 -0.90064 D49 0.52559 0.00002 0.00053 0.00017 0.00070 0.52629 D50 -1.53906 0.00000 0.00058 -0.00022 0.00036 -1.53871 D51 2.67228 -0.00003 0.00056 -0.00078 -0.00022 2.67206 D52 -1.51132 0.00005 0.00055 0.00064 0.00119 -1.51013 D53 2.70721 0.00003 0.00059 0.00025 0.00084 2.70805 D54 0.63537 0.00000 0.00058 -0.00031 0.00026 0.63563 D55 2.67627 0.00003 0.00051 0.00041 0.00092 2.67719 D56 0.61162 0.00001 0.00055 0.00001 0.00057 0.61219 D57 -1.46022 -0.00002 0.00054 -0.00055 -0.00001 -1.46023 D58 -0.49105 0.00002 -0.00052 0.00024 -0.00029 -0.49133 D59 1.53866 0.00000 -0.00059 0.00005 -0.00054 1.53812 D60 -2.64763 0.00003 -0.00056 0.00045 -0.00011 -2.64773 D61 1.55892 -0.00001 -0.00052 0.00013 -0.00039 1.55853 D62 -2.69456 -0.00003 -0.00059 -0.00006 -0.00065 -2.69521 D63 -0.59766 0.00000 -0.00056 0.00034 -0.00021 -0.59787 D64 -2.64656 0.00004 -0.00051 0.00069 0.00018 -2.64638 D65 -0.61686 0.00002 -0.00057 0.00050 -0.00007 -0.61693 D66 1.48004 0.00004 -0.00055 0.00091 0.00036 1.48041 D67 0.51907 -0.00002 0.00053 0.00018 0.00071 0.51978 D68 2.61463 0.00002 0.00050 0.00138 0.00188 2.61651 D69 -1.53800 0.00006 0.00054 0.00217 0.00271 -1.53529 D70 -1.54896 -0.00002 0.00056 0.00032 0.00088 -1.54809 D71 0.54660 0.00002 0.00053 0.00152 0.00205 0.54865 D72 2.67715 0.00006 0.00057 0.00230 0.00288 2.68003 D73 2.66648 -0.00004 0.00055 0.00005 0.00060 2.66708 D74 -1.52115 0.00001 0.00052 0.00125 0.00177 -1.51938 D75 0.60941 0.00004 0.00057 0.00203 0.00260 0.61201 D76 -0.49980 -0.00004 -0.00055 -0.00041 -0.00095 -0.50075 D77 -2.65987 0.00002 -0.00056 0.00060 0.00004 -2.65983 D78 1.54330 -0.00003 -0.00058 -0.00009 -0.00067 1.54263 D79 1.56094 -0.00003 -0.00059 -0.00006 -0.00066 1.56028 D80 -0.59913 0.00003 -0.00060 0.00094 0.00034 -0.59880 D81 -2.67915 -0.00002 -0.00063 0.00026 -0.00037 -2.67951 D82 -2.65013 0.00002 -0.00058 0.00068 0.00010 -2.65004 D83 1.47298 0.00007 -0.00059 0.00168 0.00109 1.47407 D84 -0.60703 0.00003 -0.00062 0.00100 0.00038 -0.60665 D85 -2.86289 0.00001 -0.00007 0.00161 0.00155 -2.86135 D86 1.37836 0.00002 0.00002 0.00100 0.00101 1.37938 D87 -0.77428 0.00001 -0.00005 0.00108 0.00103 -0.77325 D88 1.19894 -0.00002 -0.00002 0.00030 0.00028 1.19922 D89 -0.87709 -0.00003 -0.00003 0.00046 0.00043 -0.87666 D90 -2.95947 0.00006 -0.00004 0.00118 0.00114 -2.95833 D91 1.16853 0.00004 -0.00005 0.00069 0.00064 1.16917 D92 -2.97338 0.00006 -0.00004 0.00058 0.00054 -2.97284 D93 -0.89891 -0.00008 -0.00002 -0.00048 -0.00050 -0.89941 D94 3.11073 -0.00001 -0.00006 -0.00076 -0.00082 3.10991 D95 -1.08378 -0.00003 -0.00006 -0.00095 -0.00101 -1.08479 D96 1.03687 0.00001 -0.00006 -0.00054 -0.00060 1.03627 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.005359 0.001800 NO RMS Displacement 0.001352 0.001200 NO Predicted change in Energy=-1.920348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.587362 -5.350282 3.046214 2 6 0 7.928079 -4.175048 2.165014 3 6 0 6.509570 -4.720365 2.176173 4 6 0 6.061764 -5.740478 1.145726 5 6 0 7.895335 -2.791035 2.809569 6 6 0 6.539831 -2.722037 3.548768 7 6 0 7.225573 -6.755472 1.079960 8 6 0 7.850957 -6.748750 2.497124 9 6 0 5.598404 -3.662154 2.757054 10 8 0 4.586750 -4.273710 3.572425 11 6 0 3.493812 -3.440725 3.867686 12 8 0 2.682998 -3.141917 2.759075 13 6 0 1.985601 -4.269115 2.247084 14 1 0 7.594128 -5.219281 4.125656 15 1 0 8.586643 -4.324399 1.312073 16 1 0 5.145121 -6.223771 1.506904 17 1 0 5.836275 -5.299777 0.166729 18 1 0 7.939004 -2.028281 2.022800 19 1 0 8.741941 -2.606095 3.481610 20 1 0 6.627255 -3.116475 4.566641 21 1 0 6.160333 -1.699353 3.627708 22 1 0 7.964166 -6.423089 0.342212 23 1 0 6.900558 -7.753424 0.770983 24 1 0 8.914274 -7.016218 2.480782 25 1 0 7.344979 -7.479841 3.139620 26 1 0 5.104833 -3.118191 1.939678 27 1 0 3.818563 -2.465991 4.253137 28 1 0 2.923231 -3.978728 4.638405 29 1 0 1.370433 -3.912162 1.418445 30 1 0 2.671403 -5.042645 1.883130 31 1 0 1.331424 -4.713590 3.012515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507905 0.000000 3 C 1.521645 1.519758 0.000000 4 C 2.468108 2.640579 1.517558 0.000000 5 C 2.588550 1.527093 2.458424 3.850918 0.000000 6 C 2.873596 2.439928 2.424510 3.887692 1.545499 7 C 2.443687 2.886078 2.419919 1.545636 4.376858 8 C 1.525351 2.596187 2.452891 2.458475 3.970277 9 C 2.624756 2.457837 1.512434 2.670302 2.457132 10 O 3.231033 3.626985 2.417903 3.196239 3.704998 11 C 4.591119 4.806355 3.686935 4.392301 4.573304 12 O 5.386290 5.378768 4.180183 4.557574 5.224378 13 C 5.760838 5.943789 4.546971 4.471353 6.117684 14 H 1.087383 2.246344 2.285972 3.391131 2.778343 15 H 2.249054 1.087898 2.284227 2.899650 2.252023 16 H 3.016124 3.517846 2.137727 1.097386 4.587406 17 H 3.370503 3.103837 2.197023 1.097040 4.185465 18 H 3.493811 2.151500 3.051904 4.251317 1.096680 19 H 3.008850 2.203952 3.340326 4.739626 1.096623 20 H 2.867646 2.929254 2.881085 4.348314 2.191173 21 H 3.962805 3.375421 3.369782 4.743484 2.207114 22 H 2.933348 2.894409 2.894570 2.175024 4.391402 23 H 3.379863 3.975413 3.365543 2.212681 5.456256 24 H 2.203577 3.023994 3.338612 3.398043 4.358728 25 H 2.145343 3.494498 3.039876 2.940687 4.732518 26 H 3.517045 3.022986 2.143870 2.902149 2.941197 27 H 4.896901 4.916224 4.078909 5.040855 4.337005 28 H 5.115697 5.586118 4.412986 5.015273 5.429280 29 H 6.585441 6.605241 5.257193 5.042391 6.765095 30 H 5.061034 5.335245 3.862806 3.539108 5.763463 31 H 6.288344 6.672641 5.245255 5.188016 6.842684 6 7 8 9 10 6 C 0.000000 7 C 4.778479 0.000000 8 C 4.363419 1.549033 0.000000 9 C 1.548198 3.876718 3.829966 0.000000 10 O 2.494549 4.397148 4.235226 1.436062 0.000000 11 C 3.145863 5.717081 5.639697 2.389946 1.405546 12 O 3.959177 6.042533 6.307588 2.961460 2.359400 13 C 4.982855 5.916203 6.372873 3.698758 2.919337 14 H 2.771384 3.431032 2.248856 2.877608 3.200701 15 H 3.429258 2.795801 2.796973 3.384688 4.594660 16 H 4.286790 2.189354 2.928769 2.886213 2.894977 17 H 4.310211 2.209794 3.404293 3.073788 3.769998 18 H 2.183475 4.872809 4.745057 2.947386 4.322140 19 H 2.206182 5.028381 4.350248 3.394417 4.478258 20 H 1.095121 5.075158 4.355889 2.151954 2.547807 21 H 1.093678 5.761085 5.443606 2.219547 3.017703 22 H 5.099855 1.095568 2.182320 4.364752 5.144030 23 H 5.758566 1.094080 2.211830 4.730600 5.030924 24 H 5.021809 2.209525 1.096562 4.724518 5.238367 25 H 4.842764 2.186588 1.096954 4.215639 4.251402 26 H 2.192106 4.297263 4.586165 1.098914 2.066277 27 H 2.822587 6.330594 6.138877 2.614747 2.078781 28 H 3.980751 6.235623 6.044882 3.285765 1.997655 29 H 5.716411 6.517796 7.155905 4.441860 3.887808 30 H 4.808775 4.931463 5.487765 3.352139 2.667121 31 H 5.601906 6.530317 6.849220 4.402032 3.332288 11 12 13 14 15 11 C 0.000000 12 O 1.405605 0.000000 13 C 2.363744 1.420941 0.000000 14 H 4.476874 5.504742 5.990611 0.000000 15 H 5.766192 6.192343 6.667162 3.114828 0.000000 16 H 4.005679 4.138576 3.788286 3.723506 3.935690 17 H 4.758181 4.617334 4.496423 4.332393 3.134916 18 H 5.015809 5.422904 6.365112 3.837112 2.489322 19 H 5.328087 6.125353 7.066669 2.925921 2.771926 20 H 3.226785 4.338792 5.315438 2.356078 3.986288 21 H 3.193790 3.863595 5.092954 3.833225 4.259109 22 H 6.427094 6.670687 6.634107 3.987547 2.394287 23 H 6.308317 6.557921 6.202909 4.261074 3.859259 24 H 6.639959 7.342783 7.457056 2.770808 2.952815 25 H 5.628146 6.379379 6.310968 2.478804 3.852074 26 H 2.533107 2.556807 3.338972 3.922967 3.737891 27 H 1.097334 1.994644 3.261174 4.674585 5.902383 28 H 1.099554 2.071195 2.584935 4.859955 6.577098 29 H 3.275634 2.028150 1.092012 6.911724 7.228758 30 H 2.679733 2.092889 1.095963 5.412332 5.985988 31 H 2.650929 2.088334 1.100631 6.380929 7.461982 16 17 18 19 20 16 H 0.000000 17 H 1.768482 0.000000 18 H 5.066959 4.309194 0.000000 19 H 5.470298 5.165970 1.762584 0.000000 20 H 4.605867 4.975106 3.062022 2.430982 0.000000 21 H 5.098904 5.004641 2.418180 2.740114 1.762909 22 H 3.056674 2.412581 4.705247 5.003019 5.528728 23 H 2.441921 2.741935 5.951696 6.101900 5.998585 24 H 3.972773 4.216051 5.102981 4.525543 4.978881 25 H 3.013777 3.983334 5.596397 5.081521 4.646555 26 H 3.135849 2.904767 3.037653 3.983509 3.036233 27 H 4.839676 5.366585 4.705745 4.985432 2.900029 28 H 4.447844 5.497898 5.983613 6.089309 3.803739 29 H 4.427147 4.841076 6.860057 7.765410 6.178871 30 H 2.766927 3.609510 6.070710 6.733747 5.153653 31 H 4.369415 5.360577 7.200731 7.718635 5.745599 21 22 23 24 25 21 H 0.000000 22 H 6.030090 0.000000 23 H 6.735027 1.756388 0.000000 24 H 6.096612 2.414123 2.742615 0.000000 25 H 5.920781 3.053786 2.425449 1.764001 0.000000 26 H 2.444713 4.652960 5.106453 5.477157 5.047981 27 H 2.542200 6.938299 7.041381 7.057767 6.230106 28 H 4.086060 7.059972 6.710024 7.055089 5.835752 29 H 5.720184 7.137251 6.764376 8.226376 7.168402 30 H 5.137488 5.682728 5.144992 6.574619 5.418580 31 H 5.725595 7.351610 6.729064 7.942571 6.620509 26 27 28 29 30 26 H 0.000000 27 H 2.726160 0.000000 28 H 3.575338 1.799563 0.000000 29 H 3.853287 4.015001 3.575438 0.000000 30 H 3.102951 3.684027 2.964267 1.785062 0.000000 31 H 4.234960 3.574451 2.391106 1.784619 1.783067 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 1.935693 0.187738 0.787423 2 6 0 1.973464 0.893788 -0.544434 3 6 0 0.866574 -0.106443 -0.254615 4 6 0 0.996950 -1.555495 -0.686163 5 6 0 1.336145 2.279780 -0.614181 6 6 0 -0.056995 2.116517 0.034722 7 6 0 2.441487 -1.943264 -0.296371 8 6 0 2.773929 -1.076990 0.944015 9 6 0 -0.448579 0.639274 -0.212931 10 8 0 -1.293901 0.094566 0.812251 11 6 0 -2.646533 0.462307 0.708762 12 8 0 -3.311196 -0.096957 -0.396305 13 6 0 -3.458644 -1.507835 -0.314126 14 1 0 1.712723 0.762919 1.682885 15 1 0 2.775292 0.665957 -1.243494 16 1 0 0.269162 -2.154876 -0.124627 17 1 0 0.796346 -1.711326 -1.753390 18 1 0 1.234059 2.574678 -1.665523 19 1 0 1.932970 3.056255 -0.120754 20 1 0 -0.006285 2.271749 1.117598 21 1 0 -0.786926 2.827809 -0.362011 22 1 0 3.123769 -1.699517 -1.118166 23 1 0 2.554906 -3.013836 -0.101378 24 1 0 3.848625 -0.878138 1.033091 25 1 0 2.464767 -1.592269 1.861737 26 1 0 -0.959594 0.530372 -1.179686 27 1 0 -2.764723 1.547021 0.592285 28 1 0 -3.106147 0.133088 1.651836 29 1 0 -4.011952 -1.821317 -1.201859 30 1 0 -2.489394 -2.018879 -0.291237 31 1 0 -4.027760 -1.796831 0.582522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2798676 0.5489842 0.4362438 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 867.7411957945 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) = -580.436516361 A.U. after 7 cycles Convg = 0.5608D-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 -0.000108117 0.000003364 0.000017737 2 6 -0.000060807 -0.000064813 -0.000174135 3 6 0.000166391 0.000082798 0.000096177 4 6 -0.000055098 -0.000024871 -0.000019305 5 6 0.000026215 0.000103585 0.000094889 6 6 -0.000073610 0.000009919 0.000014151 7 6 0.000026432 -0.000032167 -0.000043879 8 6 0.000062600 -0.000063367 0.000022855 9 6 -0.000031889 -0.000007557 -0.000001895 10 8 0.000040498 -0.000008816 0.000007195 11 6 0.000007534 0.000063256 -0.000131739 12 8 0.000036080 -0.000051799 0.000054150 13 6 -0.000020847 -0.000015490 -0.000025519 14 1 0.000024495 0.000003831 -0.000019720 15 1 -0.000018726 -0.000021588 0.000013490 16 1 0.000012370 -0.000011420 0.000020214 17 1 0.000018330 -0.000007183 0.000011342 18 1 -0.000034762 0.000001984 -0.000023881 19 1 -0.000019314 -0.000019254 -0.000022625 20 1 0.000029808 0.000008026 0.000005789 21 1 0.000000876 -0.000008770 -0.000031253 22 1 0.000000051 -0.000000094 0.000024621 23 1 -0.000023710 -0.000005861 0.000030050 24 1 0.000003708 0.000021811 -0.000009612 25 1 -0.000012021 0.000011163 -0.000012884 26 1 0.000003534 0.000031574 -0.000007138 27 1 0.000007466 0.000011280 0.000058909 28 1 0.000006584 0.000010461 0.000026283 29 1 -0.000022571 -0.000016878 -0.000000482 30 1 0.000001708 -0.000001903 0.000010594 31 1 0.000006791 -0.000001224 0.000015623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174135 RMS 0.000044840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000110938 RMS 0.000019252 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 6 7 8 9 10 DE= -2.34D-06 DEPred=-1.92D-06 R= 1.22D+00 SS= 1.41D+00 RLast= 1.06D-02 DXNew= 4.0363D+00 3.1715D-02 Trust test= 1.22D+00 RLast= 1.06D-02 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00296 0.00597 0.00888 0.01205 0.01369 Eigenvalues --- 0.01529 0.01659 0.01729 0.01878 0.02048 Eigenvalues --- 0.02489 0.02940 0.03208 0.03510 0.03881 Eigenvalues --- 0.04473 0.04632 0.05092 0.05209 0.05319 Eigenvalues --- 0.05631 0.05707 0.05897 0.06037 0.06362 Eigenvalues --- 0.06789 0.07176 0.07223 0.07262 0.07323 Eigenvalues --- 0.07449 0.07748 0.08121 0.08780 0.09685 Eigenvalues --- 0.09768 0.09966 0.10155 0.10577 0.10772 Eigenvalues --- 0.11428 0.12602 0.12800 0.14378 0.14673 Eigenvalues --- 0.14792 0.16001 0.16125 0.16246 0.19320 Eigenvalues --- 0.19428 0.22016 0.23130 0.24600 0.25695 Eigenvalues --- 0.25882 0.27518 0.28621 0.28723 0.28950 Eigenvalues --- 0.30062 0.30556 0.30947 0.31826 0.31962 Eigenvalues --- 0.32054 0.32246 0.32301 0.32329 0.32361 Eigenvalues --- 0.32373 0.32398 0.32404 0.32447 0.32459 Eigenvalues --- 0.32482 0.32504 0.32575 0.32676 0.33701 Eigenvalues --- 0.34327 0.34345 0.34431 0.41855 0.44152 Eigenvalues --- 0.45372 0.480641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 10 9 8 7 RFO step: Lambda=-1.83856759D-07. DIIS coeffs: 1.14599 -0.14150 -0.00869 0.00419 Iteration 1 RMS(Cart)= 0.00105888 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84953 0.00001 -0.00003 0.00019 0.00016 2.84968 R2 2.87549 -0.00003 -0.00010 -0.00022 -0.00032 2.87518 R3 2.88250 0.00005 0.00005 0.00022 0.00027 2.88276 R4 2.05486 -0.00002 -0.00002 -0.00005 -0.00007 2.05479 R5 2.87193 -0.00009 -0.00009 -0.00043 -0.00051 2.87141 R6 2.88579 0.00011 0.00011 0.00044 0.00055 2.88634 R7 2.05583 -0.00002 -0.00001 -0.00007 -0.00008 2.05575 R8 2.86777 0.00005 0.00001 0.00014 0.00015 2.86792 R9 2.85809 0.00002 -0.00002 0.00001 0.00000 2.85808 R10 2.92083 0.00002 -0.00003 0.00013 0.00010 2.92093 R11 2.07376 0.00000 -0.00003 -0.00002 -0.00005 2.07371 R12 2.07311 -0.00001 0.00001 -0.00005 -0.00004 2.07306 R13 2.92057 -0.00001 0.00002 0.00003 0.00005 2.92062 R14 2.07242 0.00001 -0.00001 0.00001 0.00000 2.07242 R15 2.07232 -0.00002 0.00000 -0.00009 -0.00010 2.07222 R16 2.92567 -0.00003 -0.00002 -0.00009 -0.00011 2.92556 R17 2.06948 0.00001 0.00001 0.00003 0.00004 2.06952 R18 2.06675 -0.00001 -0.00005 -0.00005 -0.00010 2.06665 R19 2.92725 0.00000 0.00001 0.00002 0.00003 2.92728 R20 2.07032 -0.00001 0.00000 -0.00005 -0.00005 2.07027 R21 2.06751 0.00000 -0.00001 -0.00001 -0.00002 2.06749 R22 2.07220 0.00000 -0.00003 -0.00002 -0.00005 2.07215 R23 2.07294 -0.00001 -0.00001 -0.00004 -0.00005 2.07289 R24 2.71376 -0.00006 0.00002 -0.00020 -0.00018 2.71358 R25 2.07665 0.00002 0.00000 0.00005 0.00005 2.07670 R26 2.65610 -0.00001 0.00005 -0.00001 0.00004 2.65614 R27 2.65621 -0.00003 -0.00004 -0.00008 -0.00012 2.65609 R28 2.07366 0.00003 -0.00001 0.00008 0.00007 2.07373 R29 2.07786 0.00001 0.00001 0.00001 0.00002 2.07788 R30 2.68519 0.00003 -0.00002 0.00010 0.00007 2.68526 R31 2.06360 0.00002 -0.00001 0.00003 0.00002 2.06363 R32 2.07107 0.00000 0.00000 -0.00002 -0.00002 2.07105 R33 2.07989 0.00000 0.00001 -0.00001 -0.00001 2.07988 A1 2.05459 0.00001 -0.00006 -0.00005 -0.00011 2.05448 A2 2.07695 0.00001 0.00011 -0.00006 0.00005 2.07700 A3 1.87142 0.00003 -0.00004 0.00020 0.00017 1.87158 A4 2.12015 0.00000 0.00015 0.00029 0.00044 2.12059 A5 2.05638 -0.00002 -0.00009 -0.00010 -0.00019 2.05619 A6 2.04301 -0.00001 -0.00015 -0.00036 -0.00051 2.04250 A7 2.08055 -0.00002 0.00012 0.00001 0.00013 2.08068 A8 1.87768 -0.00002 -0.00004 -0.00005 -0.00009 1.87758 A9 2.11943 0.00000 0.00009 0.00012 0.00021 2.11964 A10 2.05819 0.00003 -0.00001 0.00022 0.00021 2.05840 A11 1.89545 -0.00003 0.00008 -0.00016 -0.00008 1.89537 A12 2.09066 0.00002 0.00001 0.00029 0.00030 2.09096 A13 2.10789 -0.00001 -0.00004 0.00005 0.00001 2.10790 A14 1.89028 0.00001 0.00009 -0.00005 0.00004 1.89032 A15 2.15717 0.00000 -0.00010 -0.00012 -0.00021 2.15695 A16 1.82155 0.00002 -0.00003 0.00013 0.00010 1.82165 A17 1.89552 0.00000 -0.00003 -0.00004 -0.00006 1.89545 A18 1.97857 -0.00001 0.00004 -0.00011 -0.00007 1.97850 A19 1.93237 -0.00001 -0.00002 -0.00004 -0.00006 1.93231 A20 1.96124 -0.00001 0.00001 -0.00010 -0.00009 1.96115 A21 1.87438 0.00001 0.00003 0.00015 0.00018 1.87455 A22 1.83500 0.00001 -0.00001 0.00000 -0.00001 1.83499 A23 1.90359 -0.00001 0.00000 0.00000 0.00000 1.90359 A24 1.97681 -0.00001 -0.00007 -0.00013 -0.00020 1.97661 A25 1.92517 -0.00002 0.00000 -0.00014 -0.00014 1.92503 A26 1.95677 0.00000 0.00005 0.00005 0.00009 1.95687 A27 1.86671 0.00002 0.00004 0.00021 0.00025 1.86696 A28 1.83551 -0.00003 0.00005 -0.00026 -0.00021 1.83529 A29 1.93741 0.00000 -0.00002 -0.00004 -0.00006 1.93735 A30 1.96125 0.00000 -0.00002 -0.00006 -0.00008 1.96117 A31 1.88088 0.00002 -0.00003 0.00031 0.00028 1.88116 A32 1.97548 0.00001 -0.00005 -0.00008 -0.00013 1.97535 A33 1.87278 0.00000 0.00007 0.00014 0.00021 1.87298 A34 1.83611 -0.00001 0.00002 -0.00004 -0.00002 1.83610 A35 1.91457 0.00000 0.00002 0.00010 0.00013 1.91470 A36 1.96852 0.00000 -0.00011 -0.00013 -0.00023 1.96829 A37 1.92045 0.00000 0.00004 -0.00008 -0.00004 1.92041 A38 1.96304 0.00000 -0.00008 -0.00007 -0.00014 1.96289 A39 1.86172 0.00001 0.00010 0.00020 0.00031 1.86202 A40 1.83749 -0.00001 0.00001 -0.00003 -0.00003 1.83746 A41 1.97856 0.00001 -0.00012 -0.00003 -0.00015 1.97842 A42 1.89704 0.00000 0.00003 0.00001 0.00004 1.89707 A43 1.95713 0.00000 -0.00001 0.00001 0.00000 1.95713 A44 1.92488 -0.00001 0.00003 -0.00015 -0.00013 1.92476 A45 1.86862 0.00001 0.00006 0.00019 0.00025 1.86887 A46 1.82857 0.00003 -0.00005 0.00004 0.00000 1.82857 A47 1.92252 -0.00002 0.00010 0.00000 0.00010 1.92262 A48 1.90843 0.00000 -0.00016 0.00006 -0.00010 1.90832 A49 1.97862 -0.00002 0.00015 -0.00005 0.00010 1.97872 A50 1.93146 -0.00001 -0.00015 -0.00012 -0.00027 1.93120 A51 1.89306 0.00001 0.00009 0.00007 0.00015 1.89321 A52 1.99838 -0.00006 -0.00005 -0.00027 -0.00031 1.99807 A53 1.99199 -0.00001 0.00006 0.00002 0.00008 1.99207 A54 1.94991 0.00000 -0.00002 0.00011 0.00009 1.95000 A55 1.83462 -0.00001 0.00009 -0.00022 -0.00013 1.83449 A56 1.83270 0.00005 -0.00004 0.00050 0.00046 1.83316 A57 1.93640 0.00000 0.00003 -0.00010 -0.00007 1.93633 A58 1.91983 -0.00003 -0.00012 -0.00034 -0.00045 1.91937 A59 1.98085 0.00005 -0.00006 0.00022 0.00016 1.98101 A60 1.86565 0.00003 -0.00008 0.00023 0.00015 1.86580 A61 1.95242 -0.00001 0.00001 -0.00005 -0.00004 1.95239 A62 1.94066 -0.00002 0.00004 -0.00011 -0.00006 1.94059 A63 1.90840 0.00000 0.00001 0.00000 0.00002 1.90841 A64 1.90170 0.00000 -0.00001 -0.00005 -0.00005 1.90165 A65 1.89425 0.00000 0.00002 -0.00003 -0.00001 1.89424 D1 -2.95714 0.00000 0.00001 0.00030 0.00031 -2.95683 D2 -0.29339 0.00001 -0.00007 0.00007 0.00000 -0.29338 D3 -0.27998 -0.00001 -0.00011 -0.00021 -0.00032 -0.28030 D4 2.38378 0.00000 -0.00019 -0.00044 -0.00063 2.38315 D5 0.04874 0.00001 -0.00003 0.00033 0.00030 0.04904 D6 2.66540 0.00000 -0.00007 0.00029 0.00022 2.66562 D7 -2.38959 0.00000 -0.00001 -0.00011 -0.00013 -2.38972 D8 0.22708 -0.00002 -0.00006 -0.00015 -0.00021 0.22687 D9 -0.85151 0.00001 0.00002 -0.00027 -0.00025 -0.85176 D10 1.29389 0.00000 -0.00006 -0.00029 -0.00035 1.29353 D11 -2.91374 0.00002 -0.00003 -0.00007 -0.00011 -2.91385 D12 0.28078 -0.00001 -0.00002 -0.00037 -0.00038 0.28040 D13 2.42618 -0.00002 -0.00010 -0.00039 -0.00049 2.42569 D14 -1.78145 0.00000 -0.00007 -0.00017 -0.00024 -1.78169 D15 2.74897 0.00000 0.00009 0.00023 0.00031 2.74929 D16 -1.38881 0.00000 0.00000 0.00020 0.00021 -1.38860 D17 0.68675 0.00002 0.00003 0.00042 0.00046 0.68720 D18 2.68440 0.00001 0.00003 0.00051 0.00053 2.68493 D19 0.04746 0.00002 0.00013 0.00077 0.00090 0.04835 D20 0.23559 -0.00001 -0.00002 0.00006 0.00004 0.23563 D21 -2.40135 0.00000 0.00008 0.00032 0.00040 -2.40095 D22 -0.85878 -0.00001 -0.00012 -0.00021 -0.00032 -0.85910 D23 -2.92324 0.00001 -0.00011 -0.00005 -0.00015 -2.92339 D24 1.28342 0.00000 -0.00011 -0.00023 -0.00033 1.28309 D25 0.27743 -0.00001 -0.00017 -0.00031 -0.00048 0.27695 D26 -1.78703 0.00000 -0.00016 -0.00015 -0.00031 -1.78734 D27 2.41963 -0.00001 -0.00016 -0.00033 -0.00049 2.41914 D28 2.75439 0.00000 -0.00007 0.00007 0.00000 2.75439 D29 0.68993 0.00001 -0.00007 0.00023 0.00017 0.69010 D30 -1.38659 0.00000 -0.00007 0.00005 -0.00001 -1.38660 D31 -0.35773 -0.00001 0.00005 -0.00016 -0.00010 -0.35783 D32 1.70409 -0.00001 0.00000 -0.00015 -0.00015 1.70394 D33 -2.49733 0.00000 0.00004 -0.00006 -0.00002 -2.49735 D34 0.77534 0.00001 0.00012 0.00001 0.00012 0.77546 D35 2.83716 0.00001 0.00006 0.00001 0.00007 2.83723 D36 -1.36427 0.00002 0.00011 0.00010 0.00021 -1.36406 D37 -2.94993 0.00000 0.00006 -0.00027 -0.00021 -2.95013 D38 -0.88811 0.00000 0.00000 -0.00026 -0.00026 -0.88836 D39 1.19365 0.00000 0.00005 -0.00017 -0.00012 1.19353 D40 0.77702 0.00001 0.00004 -0.00070 -0.00067 0.77635 D41 -1.35671 0.00002 -0.00017 -0.00067 -0.00085 -1.35755 D42 2.84773 0.00001 -0.00024 -0.00079 -0.00103 2.84670 D43 -0.35191 -0.00003 -0.00004 -0.00094 -0.00098 -0.35288 D44 -2.48563 -0.00002 -0.00025 -0.00091 -0.00116 -2.48679 D45 1.71881 -0.00003 -0.00032 -0.00103 -0.00134 1.71746 D46 -2.97136 -0.00002 0.00004 -0.00073 -0.00069 -2.97204 D47 1.17810 -0.00001 -0.00017 -0.00070 -0.00087 1.17724 D48 -0.90064 -0.00001 -0.00023 -0.00082 -0.00105 -0.90170 D49 0.52629 0.00000 -0.00007 -0.00006 -0.00014 0.52616 D50 -1.53871 0.00001 -0.00014 0.00000 -0.00014 -1.53885 D51 2.67206 0.00000 -0.00021 -0.00025 -0.00047 2.67159 D52 -1.51013 0.00000 -0.00001 -0.00008 -0.00009 -1.51022 D53 2.70805 0.00001 -0.00008 -0.00002 -0.00009 2.70796 D54 0.63563 0.00000 -0.00015 -0.00026 -0.00042 0.63522 D55 2.67719 0.00000 -0.00004 -0.00017 -0.00021 2.67698 D56 0.61219 0.00001 -0.00010 -0.00011 -0.00021 0.61197 D57 -1.46023 -0.00001 -0.00018 -0.00036 -0.00054 -1.46077 D58 -0.49133 0.00001 0.00013 -0.00019 -0.00006 -0.49139 D59 1.53812 0.00001 0.00011 0.00001 0.00013 1.53824 D60 -2.64773 0.00002 0.00017 0.00013 0.00029 -2.64744 D61 1.55853 -0.00001 0.00012 -0.00026 -0.00014 1.55839 D62 -2.69521 0.00000 0.00010 -0.00006 0.00005 -2.69516 D63 -0.59787 0.00000 0.00016 0.00005 0.00021 -0.59766 D64 -2.64638 0.00000 0.00020 -0.00005 0.00014 -2.64623 D65 -0.61693 0.00001 0.00018 0.00015 0.00033 -0.61660 D66 1.48041 0.00001 0.00023 0.00026 0.00049 1.48090 D67 0.51978 0.00001 -0.00006 0.00069 0.00062 0.52040 D68 2.61651 0.00001 0.00012 0.00069 0.00081 2.61732 D69 -1.53529 0.00000 0.00023 0.00065 0.00088 -1.53441 D70 -1.54809 0.00002 -0.00005 0.00072 0.00067 -1.54742 D71 0.54865 0.00001 0.00013 0.00072 0.00085 0.54950 D72 2.68003 0.00001 0.00024 0.00069 0.00093 2.68096 D73 2.66708 0.00000 -0.00008 0.00039 0.00030 2.66738 D74 -1.51938 -0.00001 0.00010 0.00039 0.00049 -1.51889 D75 0.61201 -0.00001 0.00021 0.00035 0.00056 0.61257 D76 -0.50075 0.00002 0.00004 0.00033 0.00037 -0.50038 D77 -2.65983 0.00001 0.00019 0.00038 0.00057 -2.65926 D78 1.54263 0.00000 0.00010 0.00024 0.00034 1.54297 D79 1.56028 0.00001 0.00010 0.00039 0.00050 1.56078 D80 -0.59880 0.00000 0.00025 0.00045 0.00069 -0.59810 D81 -2.67951 0.00000 0.00016 0.00031 0.00046 -2.67905 D82 -2.65004 0.00002 0.00020 0.00056 0.00076 -2.64928 D83 1.47407 0.00001 0.00035 0.00061 0.00096 1.47503 D84 -0.60665 0.00001 0.00026 0.00047 0.00073 -0.60592 D85 -2.86135 0.00002 0.00025 0.00100 0.00125 -2.86010 D86 1.37938 0.00000 0.00014 0.00098 0.00112 1.38050 D87 -0.77325 0.00002 0.00017 0.00112 0.00128 -0.77197 D88 1.19922 0.00003 0.00006 0.00061 0.00067 1.19989 D89 -0.87666 -0.00003 0.00008 -0.00013 -0.00004 -0.87671 D90 -2.95833 0.00001 0.00019 0.00035 0.00053 -2.95779 D91 1.16917 -0.00002 0.00011 -0.00039 -0.00029 1.16888 D92 -2.97284 0.00001 0.00009 0.00011 0.00019 -2.97265 D93 -0.89941 0.00000 -0.00006 -0.00005 -0.00012 -0.89952 D94 3.10991 -0.00001 -0.00010 -0.00062 -0.00072 3.10920 D95 -1.08479 0.00000 -0.00013 -0.00049 -0.00062 -1.08541 D96 1.03627 -0.00001 -0.00007 -0.00064 -0.00071 1.03556 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003916 0.001800 NO RMS Displacement 0.001059 0.001200 YES Predicted change in Energy=-3.326847D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.587685 -5.350206 3.046035 2 6 0 7.927801 -4.174899 2.164557 3 6 0 6.509560 -4.720132 2.176811 4 6 0 6.060921 -5.740281 1.146644 5 6 0 7.895531 -2.790971 2.810008 6 6 0 6.540377 -2.722237 3.549933 7 6 0 7.224565 -6.755484 1.079966 8 6 0 7.851143 -6.748726 2.496620 9 6 0 5.598712 -3.661788 2.757943 10 8 0 4.586687 -4.273083 3.572877 11 6 0 3.493512 -3.439850 3.866665 12 8 0 2.683099 -3.142446 2.757460 13 6 0 1.986172 -4.270292 2.246150 14 1 0 7.595655 -5.219392 4.125455 15 1 0 8.585824 -4.324073 1.311221 16 1 0 5.144549 -6.223480 1.508551 17 1 0 5.834877 -5.299530 0.167822 18 1 0 7.938717 -2.027796 2.023623 19 1 0 8.742529 -2.606710 3.481660 20 1 0 6.628365 -3.117148 4.567597 21 1 0 6.160972 -1.699611 3.629323 22 1 0 7.962637 -6.423392 0.341606 23 1 0 6.898851 -7.753398 0.771646 24 1 0 8.914519 -7.015779 2.479349 25 1 0 7.345757 -7.479951 3.139384 26 1 0 5.105687 -3.117238 1.940594 27 1 0 3.817890 -2.464808 4.251758 28 1 0 2.922684 -3.977156 4.637705 29 1 0 1.370668 -3.914234 1.417359 30 1 0 2.672333 -5.043695 1.882634 31 1 0 1.332320 -4.714613 3.011941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507988 0.000000 3 C 1.521478 1.519486 0.000000 4 C 2.467965 2.640418 1.517638 0.000000 5 C 2.588467 1.527385 2.458357 3.851105 0.000000 6 C 2.873497 2.440172 2.424459 3.887707 1.545528 7 C 2.443785 2.886225 2.420115 1.545687 4.377283 8 C 1.525492 2.596291 2.453022 2.458514 3.970392 9 C 2.624836 2.457650 1.512432 2.670217 2.456911 10 O 3.231678 3.627127 2.417911 3.195723 3.705008 11 C 4.591856 4.806286 3.686634 4.391137 4.573329 12 O 5.386319 5.378140 4.179480 4.555564 5.224533 13 C 5.760467 5.942955 4.546230 4.469157 6.117749 14 H 1.087347 2.246420 2.286061 3.391172 2.778048 15 H 2.249179 1.087855 2.284071 2.899632 2.252392 16 H 3.015854 3.517601 2.137728 1.097359 4.587354 17 H 3.370313 3.103559 2.197029 1.097018 4.185728 18 H 3.493845 2.151751 3.051988 4.251794 1.096678 19 H 3.008356 2.204032 3.339960 4.739471 1.096573 20 H 2.867402 2.929500 2.880891 4.348073 2.191168 21 H 3.962647 3.375541 3.369696 4.743492 2.207043 22 H 2.933641 2.894837 2.894910 2.175144 4.392265 23 H 3.379744 3.975500 3.365522 2.212553 5.456554 24 H 2.203578 3.023790 3.338465 3.397943 4.358518 25 H 2.145474 3.494629 3.040127 2.940794 4.732576 26 H 3.516882 3.022108 2.143812 2.902272 2.940334 27 H 4.898024 4.916522 4.078845 5.040005 4.337301 28 H 5.116729 5.586301 4.412901 5.014445 5.429247 29 H 6.585279 6.604714 5.256848 5.040457 6.765725 30 H 5.060448 5.334251 3.862065 3.536870 5.763384 31 H 6.287665 6.671560 5.244167 5.185653 6.842289 6 7 8 9 10 6 C 0.000000 7 C 4.778695 0.000000 8 C 4.363507 1.549049 0.000000 9 C 1.548140 3.876849 3.830264 0.000000 10 O 2.494505 4.397194 4.236013 1.435965 0.000000 11 C 3.146216 5.716631 5.640446 2.389641 1.405567 12 O 3.960199 6.040938 6.307295 2.961505 2.359426 13 C 4.983684 5.914129 6.372068 3.699007 2.919399 14 H 2.771393 3.431076 2.248831 2.878193 3.202301 15 H 3.429514 2.796116 2.797118 3.384445 4.594648 16 H 4.286523 2.189333 2.928791 2.886089 2.894253 17 H 4.310319 2.209760 3.404232 3.073549 3.769081 18 H 2.183398 4.873554 4.745374 2.946995 4.321760 19 H 2.206237 5.028386 4.349847 3.394192 4.478409 20 H 1.095142 5.075087 4.355743 2.152130 2.548354 21 H 1.093625 5.761276 5.443644 2.219364 3.017337 22 H 5.100464 1.095542 2.182283 4.365007 5.144121 23 H 5.758469 1.094068 2.211733 4.730435 5.030466 24 H 5.021673 2.209518 1.096533 4.724558 5.239114 25 H 4.842833 2.186491 1.096928 4.216163 4.252574 26 H 2.191880 4.297343 4.586327 1.098940 2.066322 27 H 2.823254 6.330529 6.139999 2.614492 2.078891 28 H 3.980675 6.235607 6.046119 3.285436 1.997583 29 H 5.717921 6.515723 7.155117 4.442663 3.888162 30 H 4.809451 4.929231 5.486728 3.352541 2.667492 31 H 5.602040 6.528110 6.848227 4.401711 3.331741 11 12 13 14 15 11 C 0.000000 12 O 1.405543 0.000000 13 C 2.363847 1.420979 0.000000 14 H 4.478986 5.506207 5.991567 0.000000 15 H 5.765742 6.191124 6.665763 3.114794 0.000000 16 H 4.004399 4.136578 3.786072 3.723480 3.935614 17 H 4.756242 4.614428 4.493475 4.332392 3.134739 18 H 5.015032 5.422405 6.364833 3.836882 2.489809 19 H 5.328651 6.126023 7.066990 2.925046 2.772128 20 H 3.228428 4.340779 5.316843 2.355964 3.986514 21 H 3.193760 3.864908 5.094165 3.833186 4.259261 22 H 6.426557 6.668919 6.631837 3.987706 2.394923 23 H 6.307311 6.555677 6.200049 4.260840 3.859701 24 H 6.640725 7.342387 7.456143 2.770573 2.952599 25 H 5.629488 6.379670 6.310700 2.478893 3.852209 26 H 2.532377 2.556724 3.339801 3.923341 3.736832 27 H 1.097372 1.994961 3.261507 4.677092 5.902272 28 H 1.099566 2.071102 2.585057 4.862326 6.577006 29 H 3.275760 2.028301 1.092024 6.912863 7.227566 30 H 2.680118 2.092889 1.095953 5.412967 5.984459 31 H 2.650721 2.088319 1.100627 6.381542 7.460448 16 17 18 19 20 16 H 0.000000 17 H 1.768556 0.000000 18 H 5.067192 4.309801 0.000000 19 H 5.469885 5.165970 1.762704 0.000000 20 H 4.605298 4.974981 3.061945 2.430945 0.000000 21 H 5.098645 5.004773 2.417924 2.740268 1.763016 22 H 3.056689 2.412598 4.706486 5.003522 5.529062 23 H 2.441568 2.741917 5.952419 6.101780 5.998102 24 H 3.972765 4.215787 5.102925 4.524831 4.978615 25 H 3.013910 3.983362 5.596652 5.081004 4.646342 26 H 3.136384 2.904624 3.036419 3.982731 3.036395 27 H 4.838680 5.364926 4.704974 4.986507 2.902425 28 H 4.446826 5.496308 5.982810 6.089759 3.804813 29 H 4.425280 4.838342 6.860428 7.766292 6.180835 30 H 2.764721 3.606622 6.070447 6.733726 5.154688 31 H 4.366915 5.357627 7.200016 7.718490 5.746308 21 22 23 24 25 21 H 0.000000 22 H 6.030687 0.000000 23 H 6.734918 1.756557 0.000000 24 H 6.096401 2.413906 2.742854 0.000000 25 H 5.920818 3.053591 2.425012 1.764119 0.000000 26 H 2.444402 4.652911 5.106453 5.476868 5.048591 27 H 2.542240 6.938199 7.040788 7.058923 6.231764 28 H 4.085408 7.059863 6.709421 7.056474 5.837646 29 H 5.722268 7.134926 6.761430 8.225393 7.168082 30 H 5.138524 5.680286 5.142008 6.573437 5.418086 31 H 5.726018 7.349266 6.726024 7.941584 6.620027 26 27 28 29 30 26 H 0.000000 27 H 2.724989 0.000000 28 H 3.574825 1.799318 0.000000 29 H 3.854781 4.015415 3.575380 0.000000 30 H 3.104160 3.684523 2.964894 1.785075 0.000000 31 H 4.235291 3.574470 2.390860 1.784592 1.783048 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 1.936163 0.187584 0.786957 2 6 0 1.973362 0.893068 -0.545310 3 6 0 0.866334 -0.106226 -0.254214 4 6 0 0.995544 -1.555626 -0.685220 5 6 0 1.336641 2.279689 -0.614410 6 6 0 -0.056147 2.117084 0.035481 7 6 0 2.440131 -1.944254 -0.296265 8 6 0 2.774101 -1.077528 0.943413 9 6 0 -0.448453 0.640121 -0.212332 10 8 0 -1.294106 0.095664 0.812574 11 6 0 -2.646733 0.463140 0.707791 12 8 0 -3.310698 -0.097430 -0.396955 13 6 0 -3.457883 -1.508305 -0.313588 14 1 0 1.714618 0.763303 1.682383 15 1 0 2.774549 0.664691 -1.244862 16 1 0 0.267801 -2.154246 -0.122867 17 1 0 0.794199 -1.711727 -1.752245 18 1 0 1.233808 2.574720 -1.665640 19 1 0 1.934370 3.055570 -0.121257 20 1 0 -0.004527 2.272266 1.118343 21 1 0 -0.785953 2.828638 -0.360862 22 1 0 3.122078 -1.701517 -1.118602 23 1 0 2.552587 -3.014776 -0.100504 24 1 0 3.848914 -0.878928 1.031281 25 1 0 2.465508 -1.592322 1.861568 26 1 0 -0.959345 0.531842 -1.179252 27 1 0 -2.765104 1.547804 0.590669 28 1 0 -3.106815 0.134807 1.650961 29 1 0 -4.011343 -1.822765 -1.200896 30 1 0 -2.488527 -2.019114 -0.290416 31 1 0 -4.026749 -1.796598 0.583439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2795580 0.5491290 0.4362652 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 867.7488641667 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) = -580.436516953 A.U. after 7 cycles Convg = 0.4073D-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 -0.000006375 -0.000080215 -0.000021965 2 6 -0.000003759 0.000057073 -0.000021935 3 6 0.000020208 0.000024313 0.000019548 4 6 -0.000004210 -0.000003457 -0.000006748 5 6 0.000012647 0.000003143 0.000000076 6 6 -0.000015394 -0.000029173 -0.000001947 7 6 -0.000005310 -0.000009868 0.000004428 8 6 0.000011926 0.000022851 0.000021371 9 6 -0.000003472 -0.000016688 -0.000012229 10 8 0.000015065 0.000041500 -0.000000707 11 6 -0.000044461 -0.000020077 -0.000015539 12 8 0.000038089 -0.000006966 0.000017385 13 6 -0.000005179 -0.000015065 0.000009820 14 1 0.000008354 0.000024322 0.000001349 15 1 -0.000002581 -0.000014136 -0.000004608 16 1 -0.000002904 -0.000011143 0.000014425 17 1 0.000000644 -0.000004070 0.000002656 18 1 -0.000012984 0.000002633 -0.000020430 19 1 -0.000002038 0.000002604 -0.000014245 20 1 0.000005289 0.000014521 -0.000010429 21 1 -0.000006131 0.000021774 -0.000008834 22 1 -0.000004361 -0.000005090 0.000001721 23 1 -0.000002498 -0.000010116 0.000004323 24 1 0.000011110 0.000002834 0.000000101 25 1 0.000000343 0.000001680 0.000008570 26 1 -0.000005530 0.000006633 -0.000004270 27 1 0.000004313 0.000010109 -0.000011864 28 1 -0.000003429 0.000001319 0.000019185 29 1 -0.000005238 -0.000001637 0.000007836 30 1 0.000002217 -0.000005453 0.000006564 31 1 0.000005646 -0.000004156 0.000016394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080215 RMS 0.000016869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000038602 RMS 0.000006706 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 6 7 8 9 10 11 DE= -5.92D-07 DEPred=-3.33D-07 R= 1.78D+00 Trust test= 1.78D+00 RLast= 5.66D-03 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00297 0.00561 0.00840 0.01201 0.01286 Eigenvalues --- 0.01510 0.01663 0.01732 0.01865 0.02048 Eigenvalues --- 0.02484 0.02942 0.03197 0.03546 0.03858 Eigenvalues --- 0.04472 0.04580 0.05094 0.05209 0.05309 Eigenvalues --- 0.05642 0.05719 0.05905 0.06044 0.06369 Eigenvalues --- 0.06810 0.07154 0.07226 0.07263 0.07328 Eigenvalues --- 0.07448 0.07699 0.08460 0.08781 0.09711 Eigenvalues --- 0.09816 0.09987 0.10170 0.10567 0.10631 Eigenvalues --- 0.11351 0.12621 0.12772 0.14526 0.14719 Eigenvalues --- 0.14953 0.16010 0.16117 0.16306 0.19271 Eigenvalues --- 0.19621 0.22037 0.23074 0.25273 0.25681 Eigenvalues --- 0.25802 0.27582 0.28618 0.28885 0.28988 Eigenvalues --- 0.30454 0.30659 0.31062 0.31814 0.31890 Eigenvalues --- 0.32133 0.32243 0.32306 0.32351 0.32372 Eigenvalues --- 0.32379 0.32402 0.32410 0.32444 0.32460 Eigenvalues --- 0.32485 0.32575 0.32590 0.32814 0.33545 Eigenvalues --- 0.34287 0.34340 0.34570 0.41858 0.44118 Eigenvalues --- 0.45572 0.480381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 8 7 RFO step: Lambda=-2.23128744D-08. DIIS coeffs: 1.10591 -0.09019 -0.02095 0.00013 0.00510 Iteration 1 RMS(Cart)= 0.00052644 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84968 0.00002 0.00005 0.00009 0.00014 2.84982 R2 2.87518 0.00001 -0.00004 0.00000 -0.00005 2.87513 R3 2.88276 -0.00002 0.00000 -0.00002 -0.00002 2.88274 R4 2.05479 0.00000 -0.00001 0.00002 0.00001 2.05479 R5 2.87141 0.00000 -0.00008 -0.00002 -0.00010 2.87131 R6 2.88634 0.00000 0.00005 0.00003 0.00008 2.88642 R7 2.05575 0.00000 -0.00001 0.00000 -0.00001 2.05574 R8 2.86792 0.00001 0.00002 0.00003 0.00005 2.86797 R9 2.85808 0.00001 -0.00001 0.00002 0.00001 2.85810 R10 2.92093 0.00000 0.00000 0.00003 0.00003 2.92095 R11 2.07371 0.00001 -0.00001 0.00002 0.00001 2.07372 R12 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 R13 2.92062 0.00001 0.00001 0.00003 0.00005 2.92067 R14 2.07242 0.00001 0.00001 0.00001 0.00002 2.07244 R15 2.07222 0.00000 -0.00001 -0.00001 -0.00002 2.07220 R16 2.92556 -0.00001 -0.00003 -0.00003 -0.00006 2.92550 R17 2.06952 -0.00001 0.00001 -0.00002 -0.00001 2.06950 R18 2.06665 0.00002 -0.00002 0.00005 0.00004 2.06669 R19 2.92728 0.00001 0.00000 0.00004 0.00004 2.92732 R20 2.07027 0.00000 0.00000 -0.00001 -0.00001 2.07026 R21 2.06749 0.00001 0.00000 0.00002 0.00001 2.06750 R22 2.07215 0.00001 -0.00001 0.00002 0.00001 2.07216 R23 2.07289 0.00001 0.00000 0.00001 0.00001 2.07290 R24 2.71358 -0.00001 0.00001 -0.00004 -0.00003 2.71355 R25 2.07670 0.00001 0.00001 0.00002 0.00002 2.07672 R26 2.65614 0.00000 0.00000 0.00001 0.00001 2.65615 R27 2.65609 -0.00004 -0.00001 -0.00010 -0.00011 2.65598 R28 2.07373 0.00000 0.00002 0.00000 0.00002 2.07375 R29 2.07788 0.00002 0.00001 0.00004 0.00005 2.07793 R30 2.68526 0.00000 0.00000 -0.00001 0.00000 2.68526 R31 2.06363 0.00000 0.00001 0.00000 0.00001 2.06364 R32 2.07105 0.00000 0.00000 0.00000 0.00000 2.07105 R33 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A1 2.05448 0.00002 -0.00001 0.00006 0.00005 2.05452 A2 2.07700 -0.00001 -0.00002 -0.00013 -0.00015 2.07685 A3 1.87158 0.00001 0.00003 0.00006 0.00009 1.87168 A4 2.12059 -0.00001 0.00001 0.00004 0.00006 2.12064 A5 2.05619 0.00000 0.00001 0.00001 0.00002 2.05621 A6 2.04250 0.00001 -0.00006 -0.00003 -0.00009 2.04241 A7 2.08068 -0.00002 -0.00003 -0.00005 -0.00008 2.08060 A8 1.87758 0.00000 0.00000 -0.00002 -0.00002 1.87757 A9 2.11964 0.00000 -0.00001 0.00005 0.00004 2.11968 A10 2.05840 0.00001 0.00007 0.00005 0.00012 2.05852 A11 1.89537 -0.00001 -0.00001 -0.00004 -0.00005 1.89532 A12 2.09096 0.00002 0.00000 0.00014 0.00014 2.09109 A13 2.10790 0.00000 -0.00002 0.00004 0.00002 2.10792 A14 1.89032 0.00000 0.00002 -0.00001 0.00000 1.89033 A15 2.15695 0.00000 -0.00001 -0.00008 -0.00009 2.15687 A16 1.82165 0.00001 0.00001 0.00003 0.00005 1.82169 A17 1.89545 0.00000 -0.00002 -0.00002 -0.00004 1.89541 A18 1.97850 0.00000 0.00001 -0.00004 -0.00003 1.97847 A19 1.93231 0.00000 -0.00003 -0.00003 -0.00006 1.93225 A20 1.96115 0.00000 -0.00003 0.00002 -0.00001 1.96114 A21 1.87455 0.00000 0.00004 0.00004 0.00008 1.87463 A22 1.83499 0.00000 0.00000 -0.00001 -0.00001 1.83498 A23 1.90359 0.00000 -0.00002 -0.00002 -0.00003 1.90356 A24 1.97661 0.00000 -0.00002 -0.00002 -0.00004 1.97657 A25 1.92503 -0.00001 -0.00005 -0.00002 -0.00007 1.92496 A26 1.95687 0.00000 0.00003 0.00003 0.00005 1.95692 A27 1.86696 0.00000 0.00005 0.00004 0.00010 1.86705 A28 1.83529 0.00000 0.00000 -0.00004 -0.00005 1.83525 A29 1.93735 0.00000 -0.00002 0.00002 0.00000 1.93734 A30 1.96117 0.00000 -0.00003 -0.00001 -0.00004 1.96113 A31 1.88116 0.00000 0.00004 0.00006 0.00009 1.88125 A32 1.97535 0.00000 -0.00003 0.00001 -0.00002 1.97533 A33 1.87298 0.00000 0.00005 -0.00003 0.00002 1.87300 A34 1.83610 0.00000 0.00002 0.00000 0.00001 1.83611 A35 1.91470 0.00000 0.00001 -0.00003 -0.00001 1.91469 A36 1.96829 0.00000 -0.00006 0.00002 -0.00004 1.96825 A37 1.92041 0.00000 -0.00001 0.00000 -0.00001 1.92040 A38 1.96289 0.00000 -0.00003 0.00004 0.00001 1.96291 A39 1.86202 0.00000 0.00007 -0.00003 0.00003 1.86205 A40 1.83746 0.00000 0.00000 -0.00001 -0.00001 1.83745 A41 1.97842 0.00000 -0.00002 0.00001 -0.00001 1.97841 A42 1.89707 0.00000 0.00001 -0.00002 -0.00001 1.89706 A43 1.95713 0.00000 -0.00001 0.00002 0.00001 1.95714 A44 1.92476 0.00000 -0.00002 -0.00001 -0.00004 1.92472 A45 1.86887 0.00000 0.00005 0.00000 0.00006 1.86893 A46 1.82857 0.00000 0.00001 -0.00003 -0.00003 1.82855 A47 1.92262 0.00001 0.00002 0.00009 0.00011 1.92273 A48 1.90832 0.00000 -0.00001 -0.00001 -0.00002 1.90830 A49 1.97872 -0.00001 0.00002 -0.00003 -0.00001 1.97871 A50 1.93120 0.00000 -0.00006 -0.00001 -0.00007 1.93113 A51 1.89321 0.00000 0.00002 -0.00001 0.00002 1.89323 A52 1.99807 0.00002 -0.00004 0.00009 0.00005 1.99812 A53 1.99207 -0.00002 0.00002 -0.00007 -0.00004 1.99203 A54 1.95000 0.00000 0.00001 -0.00009 -0.00007 1.94992 A55 1.83449 0.00001 0.00001 0.00013 0.00014 1.83463 A56 1.83316 -0.00001 0.00004 -0.00014 -0.00009 1.83307 A57 1.93633 0.00001 -0.00001 0.00012 0.00011 1.93644 A58 1.91937 0.00000 -0.00008 0.00004 -0.00004 1.91933 A59 1.98101 0.00000 0.00001 0.00000 0.00001 1.98102 A60 1.86580 -0.00001 0.00000 -0.00005 -0.00006 1.86574 A61 1.95239 0.00000 -0.00001 0.00001 0.00000 1.95239 A62 1.94059 -0.00001 0.00000 -0.00003 -0.00003 1.94056 A63 1.90841 0.00000 0.00001 0.00002 0.00003 1.90845 A64 1.90165 0.00001 0.00000 0.00003 0.00003 1.90168 A65 1.89424 0.00000 0.00001 0.00002 0.00002 1.89427 D1 -2.95683 0.00000 0.00006 0.00002 0.00007 -2.95676 D2 -0.29338 0.00000 0.00004 -0.00005 -0.00001 -0.29339 D3 -0.28030 0.00000 0.00001 -0.00010 -0.00009 -0.28040 D4 2.38315 0.00000 -0.00001 -0.00017 -0.00017 2.38297 D5 0.04904 0.00000 0.00002 0.00003 0.00005 0.04910 D6 2.66562 0.00000 -0.00002 0.00004 0.00002 2.66564 D7 -2.38972 0.00000 -0.00006 -0.00012 -0.00017 -2.38989 D8 0.22687 -0.00001 -0.00009 -0.00012 -0.00021 0.22666 D9 -0.85176 0.00000 -0.00004 -0.00007 -0.00012 -0.85188 D10 1.29353 0.00000 -0.00008 -0.00004 -0.00012 1.29341 D11 -2.91385 0.00000 -0.00002 -0.00004 -0.00006 -2.91391 D12 0.28040 0.00000 -0.00007 -0.00007 -0.00014 0.28026 D13 2.42569 0.00000 -0.00010 -0.00004 -0.00014 2.42555 D14 -1.78169 0.00000 -0.00004 -0.00004 -0.00009 -1.78178 D15 2.74929 0.00000 0.00001 0.00008 0.00009 2.74938 D16 -1.38860 0.00000 -0.00003 0.00012 0.00009 -1.38851 D17 0.68720 0.00000 0.00003 0.00011 0.00015 0.68735 D18 2.68493 0.00000 0.00005 0.00007 0.00013 2.68506 D19 0.04835 0.00001 0.00007 0.00019 0.00026 0.04861 D20 0.23563 0.00000 -0.00005 -0.00004 -0.00010 0.23553 D21 -2.40095 0.00000 -0.00004 0.00008 0.00004 -2.40091 D22 -0.85910 0.00000 -0.00006 -0.00003 -0.00008 -0.85918 D23 -2.92339 0.00000 0.00001 0.00001 0.00002 -2.92337 D24 1.28309 0.00000 -0.00004 -0.00001 -0.00005 1.28304 D25 0.27695 -0.00001 -0.00007 -0.00005 -0.00013 0.27682 D26 -1.78734 0.00000 -0.00001 -0.00001 -0.00002 -1.78737 D27 2.41914 0.00000 -0.00006 -0.00004 -0.00010 2.41904 D28 2.75439 0.00000 -0.00001 0.00006 0.00005 2.75445 D29 0.69010 0.00000 0.00005 0.00010 0.00016 0.69026 D30 -1.38660 0.00000 0.00001 0.00008 0.00008 -1.38652 D31 -0.35783 0.00000 0.00003 0.00001 0.00005 -0.35778 D32 1.70394 0.00000 0.00000 -0.00002 -0.00001 1.70393 D33 -2.49735 0.00000 0.00005 -0.00001 0.00004 -2.49731 D34 0.77546 0.00000 0.00008 0.00004 0.00012 0.77559 D35 2.83723 0.00000 0.00005 0.00002 0.00006 2.83730 D36 -1.36406 0.00000 0.00009 0.00002 0.00012 -1.36394 D37 -2.95013 0.00000 0.00007 -0.00007 0.00000 -2.95013 D38 -0.88836 0.00000 0.00004 -0.00010 -0.00006 -0.88842 D39 1.19353 0.00000 0.00008 -0.00009 -0.00001 1.19352 D40 0.77635 0.00000 0.00002 -0.00021 -0.00018 0.77616 D41 -1.35755 0.00001 -0.00002 -0.00020 -0.00021 -1.35777 D42 2.84670 0.00000 -0.00005 -0.00024 -0.00029 2.84641 D43 -0.35288 -0.00001 -0.00004 -0.00026 -0.00030 -0.35318 D44 -2.48679 0.00000 -0.00008 -0.00025 -0.00033 -2.48712 D45 1.71746 -0.00001 -0.00011 -0.00030 -0.00040 1.71706 D46 -2.97204 -0.00001 -0.00002 -0.00018 -0.00020 -2.97224 D47 1.17724 0.00000 -0.00006 -0.00017 -0.00023 1.17701 D48 -0.90170 0.00000 -0.00009 -0.00021 -0.00030 -0.90200 D49 0.52616 0.00000 -0.00007 -0.00006 -0.00013 0.52603 D50 -1.53885 0.00000 -0.00008 -0.00004 -0.00012 -1.53897 D51 2.67159 0.00000 -0.00013 0.00001 -0.00012 2.67147 D52 -1.51022 0.00000 -0.00005 -0.00004 -0.00008 -1.51030 D53 2.70796 0.00000 -0.00005 -0.00002 -0.00007 2.70789 D54 0.63522 0.00000 -0.00011 0.00003 -0.00008 0.63514 D55 2.67698 0.00000 -0.00006 -0.00007 -0.00014 2.67685 D56 0.61197 0.00000 -0.00007 -0.00006 -0.00013 0.61185 D57 -1.46077 0.00000 -0.00012 -0.00001 -0.00013 -1.46090 D58 -0.49139 0.00000 0.00006 -0.00011 -0.00005 -0.49143 D59 1.53824 0.00000 0.00009 -0.00006 0.00003 1.53828 D60 -2.64744 0.00000 0.00011 -0.00009 0.00003 -2.64741 D61 1.55839 0.00000 0.00001 -0.00014 -0.00013 1.55827 D62 -2.69516 0.00000 0.00004 -0.00009 -0.00005 -2.69521 D63 -0.59766 0.00000 0.00007 -0.00012 -0.00005 -0.59771 D64 -2.64623 0.00000 0.00007 -0.00009 -0.00002 -2.64626 D65 -0.61660 0.00000 0.00010 -0.00004 0.00006 -0.61655 D66 1.48090 0.00000 0.00012 -0.00007 0.00005 1.48095 D67 0.52040 0.00000 -0.00001 0.00022 0.00021 0.52061 D68 2.61732 0.00001 0.00002 0.00029 0.00032 2.61763 D69 -1.53441 0.00000 0.00003 0.00025 0.00028 -1.53413 D70 -1.54742 0.00000 -0.00001 0.00019 0.00019 -1.54723 D71 0.54950 0.00000 0.00003 0.00027 0.00030 0.54980 D72 2.68096 0.00000 0.00003 0.00023 0.00026 2.68122 D73 2.66738 0.00000 -0.00007 0.00018 0.00012 2.66750 D74 -1.51889 0.00000 -0.00003 0.00026 0.00023 -1.51866 D75 0.61257 0.00000 -0.00003 0.00022 0.00019 0.61276 D76 -0.50038 0.00000 0.00009 0.00009 0.00018 -0.50020 D77 -2.65926 0.00000 0.00013 0.00006 0.00020 -2.65907 D78 1.54297 0.00000 0.00009 0.00005 0.00014 1.54311 D79 1.56078 0.00000 0.00011 0.00006 0.00017 1.56095 D80 -0.59810 0.00000 0.00015 0.00003 0.00018 -0.59792 D81 -2.67905 0.00000 0.00011 0.00002 0.00013 -2.67892 D82 -2.64928 0.00000 0.00017 0.00005 0.00021 -2.64906 D83 1.47503 0.00000 0.00021 0.00002 0.00023 1.47526 D84 -0.60592 0.00000 0.00017 0.00001 0.00017 -0.60575 D85 -2.86010 0.00001 0.00015 0.00066 0.00082 -2.85928 D86 1.38050 0.00001 0.00012 0.00067 0.00079 1.38128 D87 -0.77197 0.00001 0.00016 0.00070 0.00087 -0.77110 D88 1.19989 -0.00001 0.00004 -0.00017 -0.00014 1.19975 D89 -0.87671 0.00001 -0.00004 0.00011 0.00007 -0.87664 D90 -2.95779 0.00000 0.00005 0.00003 0.00008 -2.95771 D91 1.16888 0.00001 0.00000 0.00015 0.00014 1.16903 D92 -2.97265 -0.00001 0.00006 -0.00010 -0.00004 -2.97268 D93 -0.89952 0.00000 -0.00002 -0.00006 -0.00009 -0.89961 D94 3.10920 -0.00001 -0.00007 -0.00047 -0.00055 3.10865 D95 -1.08541 -0.00001 -0.00007 -0.00048 -0.00055 -1.08596 D96 1.03556 -0.00001 -0.00007 -0.00047 -0.00054 1.03502 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001967 0.001800 NO RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-4.448113D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.587813 -5.350228 3.045943 2 6 0 7.927732 -4.174800 2.164424 3 6 0 6.509530 -4.719971 2.177095 4 6 0 6.060498 -5.740065 1.147007 5 6 0 7.895711 -2.790947 2.810150 6 6 0 6.540712 -2.722269 3.550413 7 6 0 7.223971 -6.755462 1.079975 8 6 0 7.851081 -6.748730 2.496419 9 6 0 5.598859 -3.661558 2.758398 10 8 0 4.586721 -4.272656 3.573311 11 6 0 3.493232 -3.439567 3.866355 12 8 0 2.683245 -3.142829 2.756734 13 6 0 1.986663 -4.271012 2.245699 14 1 0 7.596261 -5.219386 4.125359 15 1 0 8.585539 -4.324002 1.310933 16 1 0 5.144184 -6.223175 1.509198 17 1 0 5.834269 -5.299244 0.168261 18 1 0 7.938658 -2.027655 2.023854 19 1 0 8.742903 -2.606896 3.481594 20 1 0 6.628922 -3.117341 4.567988 21 1 0 6.161401 -1.699606 3.630037 22 1 0 7.961823 -6.423515 0.341337 23 1 0 6.897948 -7.753337 0.771824 24 1 0 8.914462 -7.015762 2.478756 25 1 0 7.345886 -7.479956 3.139340 26 1 0 5.105950 -3.116787 1.941109 27 1 0 3.817311 -2.464238 4.250999 28 1 0 2.922239 -3.976509 4.637568 29 1 0 1.371025 -3.915275 1.416861 30 1 0 2.673061 -5.044272 1.882325 31 1 0 1.332989 -4.715350 3.011633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508062 0.000000 3 C 1.521452 1.519431 0.000000 4 C 2.467919 2.640408 1.517664 0.000000 5 C 2.588497 1.527428 2.458331 3.851149 0.000000 6 C 2.873513 2.440212 2.424415 3.887681 1.545552 7 C 2.443787 2.886369 2.420190 1.545701 4.377455 8 C 1.525482 2.596385 2.453078 2.458558 3.970449 9 C 2.624924 2.457615 1.512439 2.670184 2.456863 10 O 3.232001 3.627243 2.417996 3.195663 3.705036 11 C 4.592309 4.806447 3.686610 4.390673 4.573632 12 O 5.386190 5.377773 4.178973 4.554415 5.224603 13 C 5.760034 5.942404 4.545613 4.467816 6.117684 14 H 1.087350 2.246397 2.286074 3.391203 2.777906 15 H 2.249191 1.087850 2.284041 2.899645 2.252503 16 H 3.015783 3.517570 2.137727 1.097365 4.587327 17 H 3.370248 3.103487 2.197032 1.097017 4.185770 18 H 3.493888 2.151769 3.051959 4.251862 1.096686 19 H 3.008304 2.204033 3.339874 4.739445 1.096561 20 H 2.867382 2.929547 2.880807 4.347977 2.191183 21 H 3.962684 3.375579 3.369695 4.743515 2.207051 22 H 2.933721 2.895087 2.895034 2.175142 4.392602 23 H 3.379714 3.975640 3.365555 2.212543 5.456703 24 H 2.203566 3.023823 3.338466 3.397951 4.358524 25 H 2.145459 3.494719 3.040218 2.940890 4.732598 26 H 3.516897 3.021873 2.143811 2.902301 2.940097 27 H 4.898754 4.916846 4.078903 5.039614 4.337757 28 H 5.117417 5.586656 4.413085 5.014262 5.429590 29 H 6.584941 6.604287 5.256398 5.039230 6.765862 30 H 5.059882 5.333585 3.861419 3.535471 5.763194 31 H 6.287057 6.670877 5.243382 5.184228 6.842021 6 7 8 9 10 6 C 0.000000 7 C 4.778761 0.000000 8 C 4.363526 1.549073 0.000000 9 C 1.548108 3.876897 3.830374 0.000000 10 O 2.494454 4.397287 4.236353 1.435948 0.000000 11 C 3.146660 5.716423 5.640757 2.389669 1.405572 12 O 3.960663 6.039936 6.306887 2.961400 2.359350 13 C 4.983999 5.912766 6.371291 3.698953 2.919394 14 H 2.771343 3.431106 2.248838 2.878372 3.202871 15 H 3.429597 2.796285 2.797162 3.384412 4.594729 16 H 4.286396 2.189310 2.928841 2.886019 2.894106 17 H 4.310315 2.209766 3.404242 3.073474 3.768902 18 H 2.183375 4.873792 4.745476 2.946838 4.321611 19 H 2.206285 5.028471 4.349794 3.394162 4.478506 20 H 1.095135 5.075061 4.355693 2.152166 2.548474 21 H 1.093644 5.761385 5.443691 2.219339 3.017188 22 H 5.100681 1.095537 2.182294 4.365110 5.144236 23 H 5.758456 1.094076 2.211770 4.730408 5.030431 24 H 5.021675 2.209549 1.096539 4.724628 5.239468 25 H 4.842817 2.186490 1.096932 4.216323 4.253010 26 H 2.191814 4.297385 4.586407 1.098953 2.066329 27 H 2.823882 6.330508 6.140580 2.614450 2.078853 28 H 3.981001 6.235699 6.046752 3.285539 1.997711 29 H 5.718476 6.514379 7.154372 4.442822 3.888277 30 H 4.809672 4.927750 5.485816 3.352565 2.667756 31 H 5.602056 6.526641 6.847307 4.401392 3.331402 11 12 13 14 15 11 C 0.000000 12 O 1.405486 0.000000 13 C 2.363806 1.420979 0.000000 14 H 4.479921 5.506628 5.991672 0.000000 15 H 5.765762 6.190524 6.664966 3.114703 0.000000 16 H 4.003787 4.135347 3.784615 3.723516 3.935619 17 H 4.755498 4.612946 4.491891 4.332392 3.134691 18 H 5.014989 5.422185 6.364598 3.836757 2.489964 19 H 5.329206 6.126345 7.067072 2.924778 2.772180 20 H 3.229346 4.341620 5.317383 2.355899 3.986575 21 H 3.194126 3.865634 5.094798 3.833148 4.259359 22 H 6.426353 6.667865 6.630415 3.987779 2.395223 23 H 6.306888 6.554416 6.198356 4.260838 3.859915 24 H 6.641111 7.341999 7.455359 2.770545 2.952554 25 H 5.629942 6.379442 6.310086 2.478931 3.852254 26 H 2.532118 2.556447 3.339905 3.923458 3.736580 27 H 1.097381 1.994849 3.261432 4.678364 5.902432 28 H 1.099595 2.071154 2.585164 4.863495 6.577250 29 H 3.275680 2.028263 1.092030 6.913048 7.226859 30 H 2.680324 2.092888 1.095954 5.412926 5.983534 31 H 2.650438 2.088298 1.100628 6.381459 7.459559 16 17 18 19 20 16 H 0.000000 17 H 1.768610 0.000000 18 H 5.067183 4.309869 0.000000 19 H 5.469789 5.165952 1.762764 0.000000 20 H 4.605089 4.974914 3.061934 2.430992 0.000000 21 H 5.098565 5.004828 2.417867 2.740322 1.763037 22 H 3.056653 2.412556 4.706908 5.003786 5.529194 23 H 2.441476 2.741947 5.952654 6.101849 5.997974 24 H 3.972812 4.215734 5.102974 4.524734 4.978581 25 H 3.014026 3.983441 5.596720 5.080897 4.646234 26 H 3.136504 2.904575 3.035998 3.982526 3.036435 27 H 4.838148 5.364153 4.704920 4.987363 2.903822 28 H 4.446487 5.495840 5.982808 6.090341 3.805590 29 H 4.423986 4.836830 6.860419 7.766567 6.181568 30 H 2.763238 3.605033 6.070133 6.733606 5.155064 31 H 4.365324 5.356046 7.199602 7.718372 5.746546 21 22 23 24 25 21 H 0.000000 22 H 6.030952 0.000000 23 H 6.734949 1.756580 0.000000 24 H 6.096418 2.413884 2.742985 0.000000 25 H 5.920831 3.053566 2.424977 1.764166 0.000000 26 H 2.444353 4.652927 5.106474 5.476846 5.048794 27 H 2.542639 6.938178 7.040565 7.059615 6.232500 28 H 4.085533 7.059947 6.709297 7.057214 5.838449 29 H 5.723202 7.133487 6.759709 8.224602 7.167485 30 H 5.139048 5.678729 5.140225 6.572488 5.417373 31 H 5.726317 7.347772 6.724202 7.940693 6.619236 26 27 28 29 30 26 H 0.000000 27 H 2.724336 0.000000 28 H 3.574718 1.799321 0.000000 29 H 3.855137 4.015241 3.575327 0.000000 30 H 3.104449 3.684631 2.965396 1.785102 0.000000 31 H 4.235170 3.574268 2.390662 1.784619 1.783065 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 1.936358 0.187412 0.786797 2 6 0 1.973366 0.892786 -0.545618 3 6 0 0.866182 -0.106117 -0.254059 4 6 0 0.994825 -1.555644 -0.684901 5 6 0 1.337003 2.279628 -0.614533 6 6 0 -0.055672 2.117390 0.035747 7 6 0 2.439357 -1.944777 -0.296189 8 6 0 2.774001 -1.077887 0.943222 9 6 0 -0.448412 0.640576 -0.212072 10 8 0 -1.294257 0.096401 0.812802 11 6 0 -2.646960 0.463454 0.707455 12 8 0 -3.310327 -0.097684 -0.397290 13 6 0 -3.457271 -1.508553 -0.313410 14 1 0 1.715339 0.763438 1.682159 15 1 0 2.774340 0.664090 -1.245301 16 1 0 0.267011 -2.153921 -0.122262 17 1 0 0.793214 -1.711793 -1.751867 18 1 0 1.233885 2.574624 -1.665753 19 1 0 1.935124 3.055301 -0.121555 20 1 0 -0.003718 2.272573 1.118586 21 1 0 -0.785383 2.829161 -0.360438 22 1 0 3.121196 -1.702505 -1.118746 23 1 0 2.551376 -3.015312 -0.100209 24 1 0 3.848902 -0.879547 1.030677 25 1 0 2.465536 -1.592431 1.861565 26 1 0 -0.959335 0.532527 -1.179016 27 1 0 -2.765518 1.548041 0.589724 28 1 0 -3.107352 0.135550 1.650656 29 1 0 -4.010799 -1.823357 -1.200561 30 1 0 -2.487827 -2.019195 -0.290178 31 1 0 -4.025990 -1.796592 0.583793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2793515 0.5492194 0.4362901 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 867.7531848824 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) = -580.436517090 A.U. after 6 cycles Convg = 0.4951D-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 0.000014384 -0.000040224 -0.000017103 2 6 0.000004988 0.000038456 0.000010978 3 6 -0.000014809 -0.000002241 -0.000001137 4 6 0.000000909 -0.000002705 0.000005374 5 6 0.000000835 -0.000012632 -0.000021821 6 6 0.000003238 -0.000006624 -0.000007360 7 6 -0.000005300 -0.000001598 0.000008467 8 6 -0.000002569 0.000023648 0.000011820 9 6 -0.000010032 -0.000004594 -0.000007089 10 8 0.000006371 0.000009077 0.000010156 11 6 -0.000004494 0.000017887 -0.000000233 12 8 0.000008431 -0.000012885 0.000007517 13 6 -0.000009697 -0.000007155 0.000005083 14 1 0.000001643 0.000018117 0.000001006 15 1 -0.000003365 -0.000004011 -0.000010661 16 1 -0.000002636 -0.000004222 0.000008157 17 1 -0.000004361 -0.000007328 0.000002938 18 1 -0.000004056 0.000001161 -0.000013603 19 1 0.000000601 0.000010157 -0.000012175 20 1 0.000000165 0.000010738 -0.000008639 21 1 -0.000002893 0.000010122 -0.000006149 22 1 -0.000001606 -0.000006914 -0.000001389 23 1 0.000002986 -0.000005819 0.000005401 24 1 0.000004750 0.000000651 0.000001490 25 1 0.000007418 0.000002037 0.000008898 26 1 -0.000003087 -0.000004382 -0.000002715 27 1 0.000003879 0.000007018 -0.000001554 28 1 0.000008808 -0.000003534 -0.000002994 29 1 -0.000004885 -0.000010299 0.000009071 30 1 -0.000000505 -0.000006288 0.000006662 31 1 0.000004888 -0.000005611 0.000011605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040224 RMS 0.000009933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016120 RMS 0.000003365 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 6 7 8 9 10 11 12 DE= -1.37D-07 DEPred=-4.45D-08 R= 3.08D+00 Trust test= 3.08D+00 RLast= 2.32D-03 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00296 0.00489 0.00754 0.01075 0.01212 Eigenvalues --- 0.01494 0.01663 0.01727 0.01944 0.02052 Eigenvalues --- 0.02509 0.02959 0.03200 0.03541 0.03853 Eigenvalues --- 0.04422 0.04599 0.05092 0.05211 0.05324 Eigenvalues --- 0.05638 0.05724 0.05901 0.06150 0.06363 Eigenvalues --- 0.06802 0.07193 0.07230 0.07268 0.07331 Eigenvalues --- 0.07450 0.07834 0.08779 0.09372 0.09707 Eigenvalues --- 0.09958 0.10107 0.10206 0.10575 0.10629 Eigenvalues --- 0.11356 0.12587 0.12970 0.14454 0.14735 Eigenvalues --- 0.14803 0.16008 0.16113 0.16442 0.19269 Eigenvalues --- 0.19647 0.22152 0.22646 0.24793 0.25814 Eigenvalues --- 0.26077 0.27814 0.28556 0.28771 0.29066 Eigenvalues --- 0.30475 0.30651 0.31197 0.31829 0.32089 Eigenvalues --- 0.32228 0.32255 0.32340 0.32363 0.32374 Eigenvalues --- 0.32395 0.32410 0.32412 0.32454 0.32483 Eigenvalues --- 0.32553 0.32565 0.32639 0.32705 0.34087 Eigenvalues --- 0.34265 0.34344 0.34752 0.41537 0.43995 Eigenvalues --- 0.46100 0.478321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 8 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.25322 -0.20590 -0.07623 0.02743 0.00148 Iteration 1 RMS(Cart)= 0.00051042 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84982 0.00001 0.00005 0.00003 0.00008 2.84990 R2 2.87513 0.00001 -0.00001 0.00000 -0.00001 2.87512 R3 2.88274 -0.00002 -0.00001 -0.00006 -0.00006 2.88268 R4 2.05479 0.00000 0.00000 0.00001 0.00001 2.05480 R5 2.87131 0.00001 -0.00004 0.00003 -0.00001 2.87130 R6 2.88642 -0.00002 0.00002 -0.00004 -0.00002 2.88640 R7 2.05574 0.00000 0.00000 0.00001 0.00000 2.05574 R8 2.86797 0.00000 0.00002 -0.00001 0.00001 2.86798 R9 2.85810 0.00000 0.00001 -0.00001 0.00000 2.85809 R10 2.92095 0.00000 0.00002 -0.00001 0.00000 2.92096 R11 2.07372 0.00000 0.00001 0.00000 0.00001 2.07373 R12 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 R13 2.92067 0.00000 0.00001 0.00001 0.00002 2.92069 R14 2.07244 0.00000 0.00001 0.00000 0.00000 2.07244 R15 2.07220 0.00000 -0.00001 0.00001 0.00000 2.07220 R16 2.92550 0.00000 -0.00002 -0.00001 -0.00003 2.92547 R17 2.06950 0.00000 0.00000 -0.00001 -0.00001 2.06949 R18 2.06669 0.00001 0.00001 0.00001 0.00003 2.06671 R19 2.92732 0.00000 0.00001 0.00001 0.00002 2.92735 R20 2.07026 0.00000 0.00000 0.00001 0.00001 2.07027 R21 2.06750 0.00000 0.00001 0.00000 0.00001 2.06751 R22 2.07216 0.00000 0.00001 0.00000 0.00001 2.07216 R23 2.07290 0.00000 0.00000 0.00001 0.00001 2.07291 R24 2.71355 -0.00001 -0.00002 -0.00002 -0.00004 2.71351 R25 2.07672 0.00000 0.00001 -0.00001 0.00000 2.07672 R26 2.65615 0.00000 -0.00001 0.00000 0.00000 2.65614 R27 2.65598 0.00000 -0.00002 -0.00002 -0.00005 2.65594 R28 2.07375 0.00000 0.00001 0.00001 0.00002 2.07377 R29 2.07793 0.00000 0.00001 -0.00001 0.00000 2.07793 R30 2.68526 0.00001 0.00001 0.00001 0.00002 2.68528 R31 2.06364 0.00000 0.00001 0.00000 0.00000 2.06364 R32 2.07105 0.00000 0.00000 0.00000 0.00000 2.07106 R33 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A1 2.05452 0.00001 0.00002 0.00003 0.00005 2.05457 A2 2.07685 -0.00001 -0.00006 -0.00005 -0.00011 2.07675 A3 1.87168 0.00000 0.00004 0.00000 0.00004 1.87172 A4 2.12064 -0.00001 0.00000 -0.00003 -0.00003 2.12062 A5 2.05621 0.00000 0.00002 0.00002 0.00004 2.05625 A6 2.04241 0.00001 -0.00001 0.00000 -0.00001 2.04240 A7 2.08060 -0.00001 -0.00005 0.00000 -0.00004 2.08055 A8 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A9 2.11968 0.00000 0.00000 -0.00001 -0.00002 2.11966 A10 2.05852 0.00000 0.00005 0.00000 0.00005 2.05857 A11 1.89532 0.00000 -0.00003 0.00002 -0.00002 1.89530 A12 2.09109 0.00001 0.00004 0.00005 0.00009 2.09118 A13 2.10792 0.00000 0.00001 0.00000 0.00001 2.10793 A14 1.89033 0.00000 -0.00001 0.00001 -0.00001 1.89032 A15 2.15687 0.00000 -0.00001 -0.00004 -0.00005 2.15682 A16 1.82169 0.00000 0.00002 -0.00001 0.00001 1.82171 A17 1.89541 0.00000 -0.00001 -0.00002 -0.00002 1.89539 A18 1.97847 0.00000 -0.00002 0.00001 -0.00001 1.97846 A19 1.93225 0.00000 -0.00002 0.00001 -0.00001 1.93224 A20 1.96114 0.00000 -0.00001 0.00001 0.00000 1.96114 A21 1.87463 0.00000 0.00002 0.00000 0.00003 1.87466 A22 1.83498 0.00000 0.00000 -0.00001 -0.00001 1.83497 A23 1.90356 0.00000 -0.00001 -0.00001 -0.00002 1.90354 A24 1.97657 0.00000 0.00000 0.00001 0.00001 1.97658 A25 1.92496 0.00000 -0.00003 0.00000 -0.00003 1.92493 A26 1.95692 0.00000 0.00001 0.00001 0.00002 1.95694 A27 1.86705 0.00000 0.00003 0.00000 0.00003 1.86708 A28 1.83525 0.00000 -0.00003 0.00002 -0.00001 1.83524 A29 1.93734 0.00000 0.00000 0.00001 0.00001 1.93736 A30 1.96113 0.00000 -0.00001 0.00001 0.00000 1.96112 A31 1.88125 0.00000 0.00004 -0.00003 0.00001 1.88127 A32 1.97533 0.00000 0.00000 0.00001 0.00001 1.97534 A33 1.87300 0.00000 0.00000 -0.00002 -0.00002 1.87298 A34 1.83611 0.00000 0.00000 0.00001 0.00001 1.83612 A35 1.91469 0.00000 0.00000 0.00000 0.00000 1.91469 A36 1.96825 0.00000 0.00000 0.00000 0.00000 1.96824 A37 1.92040 0.00000 -0.00001 0.00001 0.00000 1.92040 A38 1.96291 0.00000 0.00001 0.00000 0.00001 1.96292 A39 1.86205 0.00000 0.00001 -0.00002 -0.00002 1.86204 A40 1.83745 0.00000 0.00000 0.00000 0.00000 1.83745 A41 1.97841 0.00000 0.00001 -0.00001 0.00001 1.97841 A42 1.89706 0.00000 -0.00001 0.00001 0.00000 1.89707 A43 1.95714 0.00000 0.00000 -0.00001 -0.00001 1.95713 A44 1.92472 0.00000 -0.00002 0.00002 0.00000 1.92473 A45 1.86893 0.00000 0.00002 -0.00002 0.00000 1.86893 A46 1.82855 0.00000 0.00001 -0.00002 -0.00002 1.82853 A47 1.92273 0.00000 0.00001 0.00005 0.00006 1.92279 A48 1.90830 0.00000 0.00002 -0.00007 -0.00004 1.90826 A49 1.97871 0.00000 -0.00003 0.00000 -0.00003 1.97868 A50 1.93113 0.00000 0.00000 0.00000 0.00000 1.93113 A51 1.89323 0.00000 -0.00001 0.00003 0.00002 1.89325 A52 1.99812 0.00000 0.00001 0.00001 0.00001 1.99813 A53 1.99203 0.00000 -0.00002 0.00001 -0.00001 1.99202 A54 1.94992 0.00000 -0.00001 0.00004 0.00003 1.94995 A55 1.83463 -0.00001 0.00001 -0.00009 -0.00008 1.83455 A56 1.83307 0.00000 0.00001 0.00004 0.00005 1.83311 A57 1.93644 0.00000 0.00002 -0.00004 -0.00002 1.93643 A58 1.91933 0.00001 -0.00001 0.00004 0.00002 1.91935 A59 1.98102 0.00001 0.00002 0.00003 0.00005 1.98108 A60 1.86574 0.00000 0.00001 -0.00002 -0.00001 1.86573 A61 1.95239 0.00000 0.00000 0.00000 0.00000 1.95238 A62 1.94056 0.00000 -0.00002 0.00001 -0.00001 1.94055 A63 1.90845 0.00000 0.00001 0.00000 0.00001 1.90845 A64 1.90168 0.00000 0.00001 0.00001 0.00002 1.90170 A65 1.89427 0.00000 0.00000 0.00000 0.00000 1.89427 D1 -2.95676 0.00000 0.00004 -0.00002 0.00002 -2.95674 D2 -0.29339 0.00000 0.00002 0.00000 0.00002 -0.29337 D3 -0.28040 0.00000 -0.00001 0.00001 0.00000 -0.28040 D4 2.38297 0.00000 -0.00002 0.00003 0.00001 2.38298 D5 0.04910 0.00000 0.00003 -0.00004 -0.00001 0.04908 D6 2.66564 0.00000 0.00002 -0.00002 0.00000 2.66564 D7 -2.38989 0.00000 -0.00005 -0.00005 -0.00010 -2.38999 D8 0.22666 0.00000 -0.00006 -0.00003 -0.00009 0.22657 D9 -0.85188 0.00000 -0.00005 0.00001 -0.00004 -0.85192 D10 1.29341 0.00000 -0.00004 0.00000 -0.00005 1.29337 D11 -2.91391 0.00000 -0.00002 -0.00002 -0.00004 -2.91395 D12 0.28026 0.00000 -0.00006 0.00002 -0.00004 0.28022 D13 2.42555 0.00000 -0.00005 0.00000 -0.00005 2.42550 D14 -1.78178 0.00000 -0.00003 -0.00001 -0.00004 -1.78181 D15 2.74938 0.00000 0.00001 0.00001 0.00002 2.74940 D16 -1.38851 0.00000 0.00002 -0.00001 0.00001 -1.38850 D17 0.68735 0.00000 0.00004 -0.00003 0.00002 0.68736 D18 2.68506 0.00000 0.00005 -0.00003 0.00002 2.68508 D19 0.04861 0.00000 0.00008 0.00005 0.00012 0.04874 D20 0.23553 0.00000 -0.00003 -0.00002 -0.00005 0.23549 D21 -2.40091 0.00000 0.00000 0.00005 0.00005 -2.40086 D22 -0.85918 0.00000 -0.00002 -0.00003 -0.00005 -0.85923 D23 -2.92337 0.00000 0.00002 -0.00002 0.00000 -2.92337 D24 1.28304 0.00000 -0.00001 -0.00002 -0.00003 1.28301 D25 0.27682 0.00000 -0.00003 -0.00004 -0.00007 0.27675 D26 -1.78737 0.00000 0.00001 -0.00003 -0.00002 -1.78738 D27 2.41904 0.00000 -0.00002 -0.00003 -0.00005 2.41900 D28 2.75445 0.00000 0.00002 -0.00005 -0.00003 2.75441 D29 0.69026 0.00000 0.00006 -0.00004 0.00002 0.69028 D30 -1.38652 0.00000 0.00003 -0.00004 -0.00001 -1.38653 D31 -0.35778 0.00000 0.00001 0.00004 0.00005 -0.35773 D32 1.70393 0.00000 0.00000 0.00004 0.00004 1.70396 D33 -2.49731 0.00000 0.00001 0.00004 0.00005 -2.49726 D34 0.77559 0.00000 0.00003 0.00006 0.00008 0.77567 D35 2.83730 0.00000 0.00002 0.00005 0.00007 2.83737 D36 -1.36394 0.00000 0.00003 0.00005 0.00008 -1.36386 D37 -2.95013 0.00000 -0.00001 -0.00001 -0.00002 -2.95015 D38 -0.88842 0.00000 -0.00001 -0.00002 -0.00003 -0.88845 D39 1.19352 0.00000 0.00000 -0.00002 -0.00002 1.19351 D40 0.77616 0.00000 -0.00007 -0.00002 -0.00009 0.77608 D41 -1.35777 0.00000 -0.00004 -0.00003 -0.00008 -1.35784 D42 2.84641 0.00000 -0.00006 -0.00006 -0.00012 2.84629 D43 -0.35318 0.00000 -0.00010 -0.00003 -0.00013 -0.35332 D44 -2.48712 0.00000 -0.00007 -0.00005 -0.00012 -2.48724 D45 1.71706 0.00000 -0.00009 -0.00007 -0.00016 1.71690 D46 -2.97224 0.00000 -0.00008 0.00003 -0.00005 -2.97229 D47 1.17701 0.00000 -0.00005 0.00001 -0.00004 1.17697 D48 -0.90200 0.00000 -0.00007 -0.00001 -0.00008 -0.90208 D49 0.52603 0.00000 -0.00004 -0.00003 -0.00007 0.52596 D50 -1.53897 0.00000 -0.00002 -0.00005 -0.00007 -1.53905 D51 2.67147 0.00000 -0.00003 -0.00002 -0.00005 2.67142 D52 -1.51030 0.00000 -0.00004 -0.00001 -0.00005 -1.51035 D53 2.70789 0.00000 -0.00002 -0.00003 -0.00005 2.70784 D54 0.63514 0.00000 -0.00002 0.00000 -0.00003 0.63511 D55 2.67685 0.00000 -0.00005 -0.00003 -0.00008 2.67677 D56 0.61185 0.00000 -0.00003 -0.00005 -0.00008 0.61177 D57 -1.46090 0.00000 -0.00004 -0.00002 -0.00006 -1.46096 D58 -0.49143 0.00000 -0.00003 0.00001 -0.00001 -0.49145 D59 1.53828 0.00000 0.00001 -0.00001 0.00000 1.53828 D60 -2.64741 0.00000 0.00000 -0.00002 -0.00002 -2.64743 D61 1.55827 0.00000 -0.00005 0.00000 -0.00005 1.55821 D62 -2.69521 0.00000 -0.00002 -0.00002 -0.00004 -2.69525 D63 -0.59771 0.00000 -0.00002 -0.00004 -0.00006 -0.59777 D64 -2.64626 0.00000 -0.00003 0.00000 -0.00003 -2.64629 D65 -0.61655 0.00000 0.00001 -0.00002 -0.00001 -0.61656 D66 1.48095 0.00000 0.00001 -0.00004 -0.00004 1.48092 D67 0.52061 0.00000 0.00008 0.00001 0.00009 0.52070 D68 2.61763 0.00000 0.00008 0.00006 0.00014 2.61777 D69 -1.53413 0.00000 0.00005 0.00010 0.00015 -1.53398 D70 -1.54723 0.00000 0.00007 0.00000 0.00007 -1.54715 D71 0.54980 0.00000 0.00007 0.00005 0.00012 0.54992 D72 2.68122 0.00000 0.00004 0.00009 0.00013 2.68135 D73 2.66750 0.00000 0.00004 0.00004 0.00008 2.66758 D74 -1.51866 0.00000 0.00004 0.00009 0.00013 -1.51853 D75 0.61276 0.00000 0.00001 0.00013 0.00015 0.61290 D76 -0.50020 0.00000 0.00007 0.00000 0.00007 -0.50013 D77 -2.65907 0.00000 0.00005 0.00001 0.00007 -2.65900 D78 1.54311 0.00000 0.00005 0.00003 0.00007 1.54319 D79 1.56095 0.00000 0.00006 0.00001 0.00007 1.56102 D80 -0.59792 0.00000 0.00005 0.00003 0.00007 -0.59784 D81 -2.67892 0.00000 0.00004 0.00004 0.00008 -2.67884 D82 -2.64906 0.00000 0.00007 -0.00001 0.00006 -2.64901 D83 1.47526 0.00000 0.00005 0.00001 0.00006 1.47531 D84 -0.60575 0.00000 0.00004 0.00002 0.00006 -0.60568 D85 -2.85928 0.00001 0.00022 0.00053 0.00075 -2.85853 D86 1.38128 0.00001 0.00022 0.00053 0.00075 1.38203 D87 -0.77110 0.00001 0.00025 0.00050 0.00075 -0.77035 D88 1.19975 0.00001 -0.00002 0.00012 0.00010 1.19985 D89 -0.87664 0.00000 -0.00001 0.00003 0.00002 -0.87662 D90 -2.95771 0.00000 0.00000 0.00002 0.00002 -2.95769 D91 1.16903 -0.00001 0.00000 -0.00011 -0.00010 1.16892 D92 -2.97268 0.00000 -0.00001 -0.00002 -0.00004 -2.97272 D93 -0.89961 0.00001 -0.00001 0.00003 0.00001 -0.89960 D94 3.10865 0.00000 -0.00015 -0.00039 -0.00054 3.10810 D95 -1.08596 0.00000 -0.00014 -0.00041 -0.00055 -1.08650 D96 1.03502 -0.00001 -0.00015 -0.00040 -0.00055 1.03447 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002563 0.001800 NO RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-1.578278D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.587815 -5.350268 3.045909 2 6 0 7.927732 -4.174760 2.164425 3 6 0 6.509478 -4.719777 2.177304 4 6 0 6.060132 -5.739734 1.147213 5 6 0 7.895989 -2.790983 2.810305 6 6 0 6.541082 -2.722208 3.550751 7 6 0 7.223412 -6.755339 1.079951 8 6 0 7.850806 -6.748747 2.496284 9 6 0 5.599015 -3.661258 2.758734 10 8 0 4.586809 -4.272155 3.573677 11 6 0 3.493059 -3.439168 3.866029 12 8 0 2.683239 -3.143271 2.756092 13 6 0 1.987105 -4.271907 2.245423 14 1 0 7.596499 -5.219425 4.125329 15 1 0 8.585373 -4.324004 1.310810 16 1 0 5.143788 -6.222705 1.509528 17 1 0 5.833848 -5.298803 0.168529 18 1 0 7.938890 -2.027621 2.024072 19 1 0 8.743301 -2.607108 3.481645 20 1 0 6.629355 -3.117401 4.568267 21 1 0 6.161925 -1.699487 3.630555 22 1 0 7.961184 -6.423515 0.341174 23 1 0 6.897152 -7.753149 0.771829 24 1 0 8.914155 -7.015905 2.478389 25 1 0 7.345653 -7.479949 3.139272 26 1 0 5.106197 -3.116351 1.941477 27 1 0 3.816794 -2.463549 4.250263 28 1 0 2.922057 -3.975912 4.637374 29 1 0 1.371132 -3.916631 1.416633 30 1 0 2.673814 -5.044904 1.882071 31 1 0 1.333810 -4.716404 3.011586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508104 0.000000 3 C 1.521449 1.519426 0.000000 4 C 2.467904 2.640416 1.517667 0.000000 5 C 2.588518 1.527419 2.458322 3.851154 0.000000 6 C 2.873538 2.440207 2.424384 3.887644 1.545563 7 C 2.443769 2.886441 2.420207 1.545703 4.377512 8 C 1.525449 2.596431 2.453085 2.458579 3.970459 9 C 2.624986 2.457603 1.512437 2.670148 2.456853 10 O 3.232167 3.627292 2.418032 3.195653 3.705034 11 C 4.592595 4.806546 3.686534 4.390265 4.573892 12 O 5.386066 5.377616 4.178573 4.553407 5.224922 13 C 5.759479 5.941974 4.545007 4.466557 6.117773 14 H 1.087355 2.246371 2.286058 3.391212 2.777825 15 H 2.249202 1.087853 2.284029 2.899638 2.252530 16 H 3.015772 3.517572 2.137715 1.097369 4.587303 17 H 3.370218 3.103454 2.197026 1.097018 4.185758 18 H 3.493908 2.151751 3.051951 4.251870 1.096688 19 H 3.008312 2.204031 3.339856 4.739442 1.096560 20 H 2.867388 2.929547 2.880743 4.347902 2.191196 21 H 3.962724 3.375587 3.369701 4.743517 2.207068 22 H 2.933745 2.895214 2.895091 2.175145 4.392739 23 H 3.379688 3.975712 3.365561 2.212545 5.456753 24 H 2.203543 3.023856 3.338462 3.397954 4.358532 25 H 2.145437 3.494770 3.040250 2.940954 4.732599 26 H 3.516900 3.021754 2.143778 2.902238 2.940011 27 H 4.899410 4.917192 4.079003 5.039333 4.338263 28 H 5.117706 5.586752 4.413034 5.013961 5.429754 29 H 6.584604 6.604152 5.256069 5.038155 6.766326 30 H 5.059167 5.332966 3.860723 3.534112 5.763062 31 H 6.286139 6.670147 5.242478 5.182779 6.841780 6 7 8 9 10 6 C 0.000000 7 C 4.778763 0.000000 8 C 4.363518 1.549085 0.000000 9 C 1.548094 3.876895 3.830408 0.000000 10 O 2.494402 4.397334 4.236503 1.435928 0.000000 11 C 3.147042 5.716184 5.640875 2.389661 1.405570 12 O 3.961278 6.039011 6.306402 2.961430 2.359323 13 C 4.984391 5.911402 6.370295 3.698956 2.919370 14 H 2.771306 3.431115 2.248840 2.878439 3.203104 15 H 3.429608 2.796359 2.797198 3.384383 4.594754 16 H 4.286315 2.189309 2.928882 2.885958 2.894059 17 H 4.310272 2.209769 3.404247 3.073412 3.768839 18 H 2.183362 4.873869 4.745500 2.946780 4.321534 19 H 2.206308 5.028520 4.349788 3.394166 4.478535 20 H 1.095129 5.075021 4.355654 2.152159 2.548462 21 H 1.093658 5.761422 5.443704 2.219344 3.017093 22 H 5.100760 1.095540 2.182306 4.365146 5.144301 23 H 5.758434 1.094079 2.211792 4.730383 5.030443 24 H 5.021680 2.209555 1.096542 4.724659 5.239632 25 H 4.842804 2.186505 1.096937 4.216391 4.253218 26 H 2.191804 4.297332 4.586391 1.098955 2.066331 27 H 2.824529 6.330512 6.141059 2.614475 2.078881 28 H 3.981188 6.235553 6.046936 3.285483 1.997651 29 H 5.719220 6.513125 7.153509 4.443134 3.888421 30 H 4.809903 4.926238 5.484667 3.352583 2.668000 31 H 5.602070 6.525019 6.845961 4.401050 3.330961 11 12 13 14 15 11 C 0.000000 12 O 1.405462 0.000000 13 C 2.363835 1.420988 0.000000 14 H 4.480488 5.506846 5.991423 0.000000 15 H 5.765738 6.190166 6.664335 3.114669 0.000000 16 H 4.003258 4.134142 3.783094 3.723543 3.935615 17 H 4.754896 4.611739 4.490594 4.332379 3.134634 18 H 5.015046 5.422398 6.364713 3.836682 2.489991 19 H 5.329645 6.126846 7.067248 2.924668 2.772218 20 H 3.230019 4.342405 5.317798 2.355858 3.986592 21 H 3.194494 3.866582 5.095593 3.833115 4.259390 22 H 6.426125 6.666974 6.629118 3.987814 2.395361 23 H 6.306533 6.553269 6.196700 4.260846 3.860004 24 H 6.641300 7.341575 7.454383 2.770554 2.952571 25 H 5.630147 6.379005 6.309083 2.478951 3.852294 26 H 2.531862 2.556374 3.340125 3.923484 3.736419 27 H 1.097394 1.994872 3.261488 4.679384 5.902628 28 H 1.099595 2.071123 2.585185 4.864044 6.577259 29 H 3.275681 2.028265 1.092033 6.912995 7.226508 30 H 2.680604 2.092895 1.095956 5.412531 5.982688 31 H 2.650237 2.088297 1.100626 6.380809 7.458671 16 17 18 19 20 16 H 0.000000 17 H 1.768631 0.000000 18 H 5.067157 4.309858 0.000000 19 H 5.469760 5.165934 1.762783 0.000000 20 H 4.604964 4.974840 3.061933 2.431031 0.000000 21 H 5.098516 5.004831 2.417864 2.740338 1.763030 22 H 3.056649 2.412539 4.707072 5.003921 5.529238 23 H 2.441464 2.741970 5.952731 6.101893 5.997901 24 H 3.972848 4.215707 5.102992 4.524732 4.978577 25 H 3.014123 3.983499 5.596739 5.080867 4.646173 26 H 3.136467 2.904465 3.035836 3.982457 3.036451 27 H 4.837746 5.363555 4.705065 4.988172 2.905021 28 H 4.446075 5.495374 5.982792 6.090666 3.806031 29 H 4.422616 4.835700 6.860961 7.767110 6.182270 30 H 2.761661 3.603679 6.070023 6.733509 5.155309 31 H 4.363605 5.354670 7.199432 7.718201 5.746552 21 22 23 24 25 21 H 0.000000 22 H 6.031070 0.000000 23 H 6.734961 1.756575 0.000000 24 H 6.096438 2.413870 2.743023 0.000000 25 H 5.920837 3.053570 2.424991 1.764172 0.000000 26 H 2.444392 4.652876 5.106416 5.476800 5.048847 27 H 2.543122 6.938176 7.040453 7.060210 6.233090 28 H 4.085651 7.059809 6.709049 7.057479 5.838731 29 H 5.724411 7.132311 6.758072 8.223747 7.166562 30 H 5.139643 5.677254 5.138463 6.571323 5.416278 31 H 5.726745 7.346252 6.722284 7.939372 6.617834 26 27 28 29 30 26 H 0.000000 27 H 2.723822 0.000000 28 H 3.574517 1.799347 0.000000 29 H 3.855726 4.015242 3.575200 0.000000 30 H 3.104728 3.684851 2.965816 1.785109 0.000000 31 H 4.235116 3.574197 2.390407 1.784630 1.783067 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 1.936431 0.187138 0.786751 2 6 0 1.973473 0.892504 -0.545714 3 6 0 0.866025 -0.106041 -0.253961 4 6 0 0.994132 -1.555628 -0.684774 5 6 0 1.337547 2.279540 -0.614539 6 6 0 -0.055121 2.117720 0.035889 7 6 0 2.438557 -1.945270 -0.296165 8 6 0 2.773665 -1.078395 0.943146 9 6 0 -0.448340 0.641050 -0.211940 10 8 0 -1.294379 0.097198 0.812918 11 6 0 -2.647122 0.463936 0.707009 12 8 0 -3.310071 -0.097934 -0.397583 13 6 0 -3.456686 -1.508810 -0.313087 14 1 0 1.715718 0.763346 1.682079 15 1 0 2.774288 0.663504 -1.245484 16 1 0 0.266151 -2.153619 -0.122040 17 1 0 0.792383 -1.711723 -1.751722 18 1 0 1.234373 2.574549 -1.665753 19 1 0 1.935969 3.055026 -0.121633 20 1 0 -0.003016 2.272865 1.118720 21 1 0 -0.784653 2.829748 -0.360199 22 1 0 3.120408 -1.703331 -1.118815 23 1 0 2.550193 -3.015837 -0.100120 24 1 0 3.848648 -0.880406 1.030425 25 1 0 2.465166 -1.592775 1.861575 26 1 0 -0.959263 0.533167 -1.178904 27 1 0 -2.765891 1.548452 0.588721 28 1 0 -3.107643 0.136367 1.650263 29 1 0 -4.010419 -1.824083 -1.199945 30 1 0 -2.487122 -2.019231 -0.289947 31 1 0 -4.025061 -1.796597 0.584413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2791348 0.5493147 0.4363159 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 867.7590710816 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) = -580.436517169 A.U. after 6 cycles Convg = 0.3600D-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 0.000014411 -0.000001316 -0.000007554 2 6 0.000004487 0.000009869 0.000013935 3 6 -0.000017685 -0.000007861 -0.000010277 4 6 0.000002496 -0.000001871 0.000009969 5 6 -0.000005386 -0.000009409 -0.000024428 6 6 0.000008443 0.000009061 -0.000006997 7 6 -0.000002746 -0.000002253 0.000005384 8 6 -0.000002752 0.000011372 0.000004010 9 6 -0.000004124 -0.000000055 -0.000005935 10 8 0.000009329 0.000003568 0.000007693 11 6 -0.000004835 0.000003099 0.000010409 12 8 -0.000000483 -0.000002930 -0.000002561 13 6 -0.000002107 -0.000002671 0.000009674 14 1 0.000000865 0.000011344 -0.000001250 15 1 -0.000004231 0.000000236 -0.000010154 16 1 -0.000001235 -0.000002739 0.000005151 17 1 -0.000006185 -0.000009185 0.000003329 18 1 -0.000000635 0.000001425 -0.000011391 19 1 0.000000177 0.000011259 -0.000012446 20 1 -0.000000044 0.000007862 -0.000006393 21 1 -0.000001208 0.000002722 -0.000007617 22 1 -0.000002131 -0.000006619 0.000000525 23 1 0.000003713 -0.000004392 0.000007581 24 1 0.000002436 0.000000738 0.000001848 25 1 0.000008792 0.000003558 0.000007207 26 1 -0.000004179 -0.000006568 -0.000002561 27 1 0.000001669 0.000002043 -0.000007322 28 1 0.000005692 0.000003174 0.000001501 29 1 -0.000003574 -0.000010967 0.000010523 30 1 -0.000002570 -0.000006504 0.000007531 31 1 0.000003601 -0.000005995 0.000010615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024428 RMS 0.000007132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010292 RMS 0.000001862 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 6 7 8 9 10 11 12 13 DE= -7.85D-08 DEPred=-1.58D-08 R= 4.97D+00 Trust test= 4.97D+00 RLast= 1.76D-03 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00297 0.00401 0.00670 0.00965 0.01210 Eigenvalues --- 0.01489 0.01664 0.01726 0.01931 0.02054 Eigenvalues --- 0.02501 0.02947 0.03230 0.03530 0.03899 Eigenvalues --- 0.04493 0.04624 0.05119 0.05217 0.05317 Eigenvalues --- 0.05638 0.05721 0.05901 0.06090 0.06381 Eigenvalues --- 0.06809 0.07219 0.07227 0.07272 0.07324 Eigenvalues --- 0.07457 0.07799 0.08779 0.09638 0.09780 Eigenvalues --- 0.09789 0.09990 0.10234 0.10581 0.10941 Eigenvalues --- 0.11522 0.12619 0.13004 0.14151 0.14640 Eigenvalues --- 0.14754 0.16010 0.16174 0.16440 0.19388 Eigenvalues --- 0.19463 0.22029 0.23140 0.25262 0.25890 Eigenvalues --- 0.26175 0.27633 0.28555 0.28842 0.29259 Eigenvalues --- 0.30395 0.30698 0.30973 0.31839 0.32019 Eigenvalues --- 0.32259 0.32318 0.32320 0.32348 0.32371 Eigenvalues --- 0.32378 0.32410 0.32430 0.32448 0.32476 Eigenvalues --- 0.32497 0.32577 0.32629 0.32704 0.34066 Eigenvalues --- 0.34339 0.34364 0.35609 0.41623 0.44157 Eigenvalues --- 0.46118 0.487811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 0.00000000D+00. DIIS coeffs: 1.57360 -0.55822 -0.07711 0.06146 0.00027 Iteration 1 RMS(Cart)= 0.00040528 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84990 0.00000 0.00004 -0.00003 0.00001 2.84991 R2 2.87512 0.00000 0.00001 0.00000 0.00001 2.87513 R3 2.88268 0.00000 -0.00005 0.00001 -0.00004 2.88264 R4 2.05480 0.00000 0.00001 0.00000 0.00001 2.05481 R5 2.87130 0.00001 0.00002 0.00000 0.00003 2.87133 R6 2.88640 -0.00001 -0.00004 0.00000 -0.00004 2.88636 R7 2.05574 0.00000 0.00001 0.00000 0.00001 2.05575 R8 2.86798 -0.00001 -0.00001 -0.00001 -0.00001 2.86796 R9 2.85809 0.00000 0.00000 0.00000 0.00000 2.85809 R10 2.92096 0.00000 0.00000 0.00001 0.00000 2.92096 R11 2.07373 0.00000 0.00001 -0.00001 0.00000 2.07373 R12 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 R13 2.92069 0.00000 0.00001 -0.00001 0.00000 2.92069 R14 2.07244 0.00000 0.00000 0.00000 0.00000 2.07244 R15 2.07220 0.00000 0.00000 0.00000 0.00001 2.07220 R16 2.92547 0.00001 -0.00001 0.00002 0.00001 2.92548 R17 2.06949 0.00000 -0.00001 0.00001 0.00000 2.06949 R18 2.06671 0.00000 0.00002 -0.00002 0.00001 2.06672 R19 2.92735 0.00000 0.00001 0.00000 0.00001 2.92735 R20 2.07027 0.00000 0.00001 0.00000 0.00000 2.07027 R21 2.06751 0.00000 0.00001 0.00000 0.00000 2.06751 R22 2.07216 0.00000 0.00001 0.00000 0.00000 2.07217 R23 2.07291 0.00000 0.00001 -0.00001 0.00000 2.07291 R24 2.71351 0.00000 -0.00001 -0.00001 -0.00002 2.71349 R25 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 R26 2.65614 0.00000 0.00000 0.00002 0.00001 2.65615 R27 2.65594 0.00000 -0.00002 0.00000 -0.00002 2.65592 R28 2.07377 0.00000 0.00001 -0.00001 0.00000 2.07377 R29 2.07793 0.00000 0.00000 0.00000 0.00000 2.07793 R30 2.68528 0.00000 0.00001 0.00000 0.00000 2.68528 R31 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R32 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 R33 2.07988 0.00000 0.00000 0.00000 -0.00001 2.07988 A1 2.05457 0.00000 0.00004 -0.00001 0.00003 2.05460 A2 2.07675 0.00000 -0.00007 0.00001 -0.00005 2.07669 A3 1.87172 0.00000 0.00001 0.00000 0.00001 1.87173 A4 2.12062 0.00000 -0.00004 -0.00002 -0.00006 2.12056 A5 2.05625 0.00000 0.00004 0.00000 0.00004 2.05629 A6 2.04240 0.00000 0.00002 0.00001 0.00003 2.04243 A7 2.08055 0.00000 -0.00003 0.00002 -0.00001 2.08054 A8 1.87757 0.00000 0.00001 0.00000 0.00001 1.87758 A9 2.11966 0.00000 -0.00002 -0.00002 -0.00004 2.11962 A10 2.05857 0.00000 0.00002 -0.00001 0.00000 2.05857 A11 1.89530 0.00000 -0.00001 0.00000 -0.00001 1.89529 A12 2.09118 0.00000 0.00003 0.00001 0.00004 2.09123 A13 2.10793 0.00000 0.00001 -0.00001 0.00000 2.10793 A14 1.89032 0.00000 -0.00001 -0.00001 -0.00001 1.89031 A15 2.15682 0.00000 -0.00002 0.00001 -0.00001 2.15681 A16 1.82171 0.00000 0.00000 0.00000 0.00001 1.82171 A17 1.89539 0.00000 -0.00001 0.00001 0.00000 1.89539 A18 1.97846 0.00000 0.00000 0.00000 -0.00001 1.97845 A19 1.93224 0.00000 0.00000 0.00002 0.00001 1.93226 A20 1.96114 0.00000 0.00001 -0.00001 0.00000 1.96114 A21 1.87466 0.00000 0.00001 -0.00002 -0.00001 1.87465 A22 1.83497 0.00000 0.00000 0.00001 0.00000 1.83498 A23 1.90354 0.00000 -0.00001 0.00002 0.00001 1.90355 A24 1.97658 0.00000 0.00002 0.00001 0.00002 1.97660 A25 1.92493 0.00000 -0.00001 0.00002 0.00000 1.92494 A26 1.95694 0.00000 0.00001 -0.00002 -0.00002 1.95692 A27 1.86708 0.00000 0.00000 -0.00002 -0.00002 1.86706 A28 1.83524 0.00000 0.00001 -0.00001 0.00000 1.83524 A29 1.93736 0.00000 0.00001 0.00000 0.00001 1.93737 A30 1.96112 0.00000 0.00000 0.00002 0.00003 1.96115 A31 1.88127 0.00000 -0.00001 -0.00002 -0.00003 1.88124 A32 1.97534 0.00000 0.00001 0.00001 0.00002 1.97536 A33 1.87298 0.00000 -0.00002 -0.00001 -0.00003 1.87295 A34 1.83612 0.00000 0.00001 -0.00001 0.00000 1.83612 A35 1.91469 0.00000 -0.00001 0.00002 0.00001 1.91469 A36 1.96824 0.00000 0.00001 0.00002 0.00003 1.96827 A37 1.92040 0.00000 0.00000 -0.00001 -0.00001 1.92039 A38 1.96292 0.00000 0.00002 -0.00001 0.00001 1.96292 A39 1.86204 0.00000 -0.00003 0.00000 -0.00003 1.86201 A40 1.83745 0.00000 0.00000 0.00000 0.00000 1.83745 A41 1.97841 0.00000 0.00001 0.00001 0.00002 1.97844 A42 1.89707 0.00000 0.00000 0.00001 0.00001 1.89708 A43 1.95713 0.00000 -0.00001 -0.00001 -0.00002 1.95711 A44 1.92473 0.00000 0.00001 0.00000 0.00001 1.92473 A45 1.86893 0.00000 -0.00001 -0.00002 -0.00003 1.86890 A46 1.82853 0.00000 -0.00001 0.00000 -0.00001 1.82852 A47 1.92279 0.00000 0.00003 0.00001 0.00005 1.92284 A48 1.90826 0.00000 -0.00002 -0.00002 -0.00004 1.90822 A49 1.97868 0.00000 -0.00002 -0.00003 -0.00005 1.97863 A50 1.93113 0.00000 0.00002 0.00002 0.00004 1.93117 A51 1.89325 0.00000 0.00000 0.00000 0.00001 1.89326 A52 1.99813 0.00000 0.00003 -0.00003 0.00000 1.99813 A53 1.99202 0.00000 -0.00001 0.00002 0.00001 1.99203 A54 1.94995 0.00000 0.00001 -0.00003 -0.00002 1.94994 A55 1.83455 0.00000 -0.00003 0.00002 -0.00001 1.83454 A56 1.83311 0.00000 0.00000 -0.00002 -0.00003 1.83309 A57 1.93643 0.00000 0.00000 0.00001 0.00001 1.93644 A58 1.91935 0.00000 0.00004 0.00000 0.00004 1.91939 A59 1.98108 0.00000 0.00002 0.00001 0.00003 1.98110 A60 1.86573 0.00000 -0.00002 0.00001 0.00000 1.86572 A61 1.95238 0.00000 0.00000 0.00001 0.00002 1.95240 A62 1.94055 0.00000 0.00000 0.00000 0.00000 1.94055 A63 1.90845 0.00000 0.00000 -0.00001 -0.00001 1.90845 A64 1.90170 0.00000 0.00001 -0.00001 0.00001 1.90170 A65 1.89427 0.00000 0.00000 -0.00001 -0.00001 1.89426 D1 -2.95674 0.00000 -0.00001 0.00000 -0.00001 -2.95675 D2 -0.29337 0.00000 0.00001 0.00003 0.00004 -0.29332 D3 -0.28040 0.00000 0.00002 0.00002 0.00004 -0.28036 D4 2.38298 0.00000 0.00004 0.00005 0.00009 2.38307 D5 0.04908 0.00000 -0.00002 0.00000 -0.00002 0.04906 D6 2.66564 0.00000 -0.00001 0.00003 0.00002 2.66566 D7 -2.38999 0.00000 -0.00005 0.00002 -0.00004 -2.39003 D8 0.22657 0.00000 -0.00004 0.00005 0.00000 0.22657 D9 -0.85192 0.00000 -0.00001 0.00000 -0.00001 -0.85192 D10 1.29337 0.00000 -0.00001 0.00000 -0.00001 1.29336 D11 -2.91395 0.00000 -0.00002 -0.00001 -0.00002 -2.91398 D12 0.28022 0.00000 0.00000 0.00001 0.00001 0.28023 D13 2.42550 0.00000 0.00000 0.00000 0.00000 2.42551 D14 -1.78181 0.00000 -0.00001 0.00000 -0.00001 -1.78182 D15 2.74940 0.00000 -0.00001 -0.00002 -0.00002 2.74937 D16 -1.38850 0.00000 -0.00001 -0.00002 -0.00003 -1.38853 D17 0.68736 0.00000 -0.00002 -0.00003 -0.00004 0.68732 D18 2.68508 0.00000 -0.00002 0.00000 -0.00002 2.68506 D19 0.04874 0.00000 0.00002 0.00000 0.00002 0.04876 D20 0.23549 0.00000 -0.00003 0.00004 0.00001 0.23549 D21 -2.40086 0.00000 0.00001 0.00005 0.00005 -2.40080 D22 -0.85923 0.00000 -0.00001 -0.00001 -0.00002 -0.85925 D23 -2.92337 0.00000 0.00001 -0.00004 -0.00003 -2.92340 D24 1.28301 0.00000 0.00000 -0.00002 -0.00002 1.28299 D25 0.27675 0.00000 -0.00001 0.00000 -0.00001 0.27674 D26 -1.78738 0.00000 0.00001 -0.00003 -0.00002 -1.78741 D27 2.41900 0.00000 0.00000 -0.00002 -0.00002 2.41898 D28 2.75441 0.00000 -0.00002 -0.00004 -0.00006 2.75436 D29 0.69028 0.00000 0.00000 -0.00007 -0.00007 0.69021 D30 -1.38653 0.00000 0.00000 -0.00006 -0.00006 -1.38659 D31 -0.35773 0.00000 0.00004 -0.00001 0.00003 -0.35771 D32 1.70396 0.00000 0.00003 0.00002 0.00005 1.70401 D33 -2.49726 0.00000 0.00003 0.00000 0.00003 -2.49723 D34 0.77567 0.00000 0.00004 -0.00002 0.00002 0.77569 D35 2.83737 0.00000 0.00004 0.00000 0.00004 2.83741 D36 -1.36386 0.00000 0.00004 -0.00001 0.00002 -1.36384 D37 -2.95015 0.00000 0.00000 -0.00004 -0.00003 -2.95018 D38 -0.88845 0.00000 0.00000 -0.00001 -0.00001 -0.88846 D39 1.19351 0.00000 0.00000 -0.00003 -0.00003 1.19348 D40 0.77608 0.00000 -0.00001 -0.00002 -0.00003 0.77605 D41 -1.35784 0.00000 0.00001 0.00000 0.00001 -1.35783 D42 2.84629 0.00000 -0.00001 0.00000 0.00000 2.84629 D43 -0.35332 0.00000 -0.00002 0.00000 -0.00002 -0.35334 D44 -2.48724 0.00000 0.00000 0.00002 0.00002 -2.48722 D45 1.71690 0.00000 -0.00002 0.00002 0.00000 1.71690 D46 -2.97229 0.00000 0.00001 0.00001 0.00002 -2.97228 D47 1.17697 0.00000 0.00003 0.00003 0.00006 1.17703 D48 -0.90208 0.00000 0.00001 0.00003 0.00005 -0.90203 D49 0.52596 0.00000 -0.00003 0.00001 -0.00002 0.52593 D50 -1.53905 0.00000 -0.00004 0.00002 -0.00002 -1.53906 D51 2.67142 0.00000 0.00000 0.00000 0.00000 2.67142 D52 -1.51035 0.00000 -0.00002 -0.00001 -0.00004 -1.51038 D53 2.70784 0.00000 -0.00002 -0.00001 -0.00003 2.70781 D54 0.63511 0.00000 0.00001 -0.00002 -0.00001 0.63510 D55 2.67677 0.00000 -0.00003 0.00000 -0.00003 2.67674 D56 0.61177 0.00000 -0.00004 0.00001 -0.00002 0.61174 D57 -1.46096 0.00000 0.00000 -0.00001 -0.00001 -1.46096 D58 -0.49145 0.00000 -0.00001 0.00000 -0.00001 -0.49145 D59 1.53828 0.00000 -0.00001 -0.00002 -0.00003 1.53825 D60 -2.64743 0.00000 -0.00003 -0.00001 -0.00004 -2.64747 D61 1.55821 0.00000 -0.00002 0.00004 0.00001 1.55822 D62 -2.69525 0.00000 -0.00003 0.00001 -0.00001 -2.69526 D63 -0.59777 0.00000 -0.00005 0.00002 -0.00003 -0.59780 D64 -2.64629 0.00000 -0.00003 0.00000 -0.00003 -2.64631 D65 -0.61656 0.00000 -0.00003 -0.00003 -0.00005 -0.61661 D66 1.48092 0.00000 -0.00005 -0.00001 -0.00006 1.48085 D67 0.52070 0.00000 0.00001 0.00000 0.00002 0.52071 D68 2.61777 0.00000 0.00003 0.00001 0.00004 2.61781 D69 -1.53398 0.00000 0.00003 0.00001 0.00004 -1.53394 D70 -1.54715 0.00000 0.00000 0.00001 0.00001 -1.54714 D71 0.54992 0.00000 0.00002 0.00002 0.00004 0.54996 D72 2.68135 0.00000 0.00002 0.00002 0.00004 2.68139 D73 2.66758 0.00000 0.00003 0.00003 0.00006 2.66764 D74 -1.51853 0.00000 0.00005 0.00003 0.00008 -1.51845 D75 0.61290 0.00000 0.00005 0.00003 0.00008 0.61299 D76 -0.50013 0.00000 0.00002 -0.00001 0.00001 -0.50012 D77 -2.65900 0.00000 0.00001 -0.00002 -0.00001 -2.65901 D78 1.54319 0.00000 0.00002 0.00001 0.00003 1.54322 D79 1.56102 0.00000 0.00001 0.00000 0.00001 1.56103 D80 -0.59784 0.00000 0.00000 -0.00001 -0.00001 -0.59785 D81 -2.67884 0.00000 0.00002 0.00002 0.00003 -2.67881 D82 -2.64901 0.00000 -0.00001 -0.00002 -0.00003 -2.64903 D83 1.47531 0.00000 -0.00002 -0.00003 -0.00005 1.47527 D84 -0.60568 0.00000 -0.00001 0.00000 0.00000 -0.60569 D85 -2.85853 0.00000 0.00036 0.00026 0.00062 -2.85791 D86 1.38203 0.00000 0.00037 0.00026 0.00063 1.38266 D87 -0.77035 0.00000 0.00036 0.00025 0.00061 -0.76974 D88 1.19985 0.00000 0.00001 0.00004 0.00005 1.19990 D89 -0.87662 0.00000 0.00001 0.00007 0.00009 -0.87653 D90 -2.95769 0.00000 -0.00002 0.00008 0.00006 -2.95764 D91 1.16892 0.00000 -0.00004 0.00002 -0.00002 1.16891 D92 -2.97272 0.00000 -0.00003 -0.00002 -0.00005 -2.97277 D93 -0.89960 0.00000 0.00001 -0.00003 -0.00001 -0.89961 D94 3.10810 0.00000 -0.00028 -0.00029 -0.00056 3.10754 D95 -1.08650 0.00000 -0.00028 -0.00028 -0.00056 -1.08707 D96 1.03447 0.00000 -0.00028 -0.00029 -0.00057 1.03390 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002132 0.001800 NO RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-7.370742D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.587778 -5.350313 3.045905 2 6 0 7.927759 -4.174765 2.164490 3 6 0 6.509430 -4.719629 2.177442 4 6 0 6.059888 -5.739454 1.147316 5 6 0 7.896229 -2.791038 2.810436 6 6 0 6.541379 -2.722128 3.550976 7 6 0 7.223033 -6.755208 1.079900 8 6 0 7.850549 -6.748771 2.496183 9 6 0 5.599137 -3.661014 2.758965 10 8 0 4.586907 -4.271743 3.573983 11 6 0 3.492934 -3.438837 3.865757 12 8 0 2.683225 -3.143640 2.755563 13 6 0 1.987398 -4.272647 2.245290 14 1 0 7.596538 -5.219496 4.125330 15 1 0 8.585283 -4.324035 1.310786 16 1 0 5.143495 -6.222320 1.509649 17 1 0 5.833600 -5.298420 0.168680 18 1 0 7.939187 -2.027632 2.024248 19 1 0 8.743598 -2.607282 3.481741 20 1 0 6.629646 -3.117410 4.568457 21 1 0 6.162355 -1.699364 3.630908 22 1 0 7.960793 -6.423442 0.341080 23 1 0 6.896648 -7.752963 0.771732 24 1 0 8.913861 -7.016079 2.478168 25 1 0 7.345383 -7.479962 3.139173 26 1 0 5.106349 -3.116046 1.941733 27 1 0 3.816424 -2.462956 4.249529 28 1 0 2.921934 -3.975330 4.637275 29 1 0 1.371046 -3.917760 1.416618 30 1 0 2.674302 -5.045439 1.881868 31 1 0 1.334511 -4.717277 3.011719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508109 0.000000 3 C 1.521455 1.519440 0.000000 4 C 2.467897 2.640423 1.517660 0.000000 5 C 2.588528 1.527397 2.458323 3.851139 0.000000 6 C 2.873570 2.440194 2.424381 3.887630 1.545564 7 C 2.443756 2.886461 2.420209 1.545706 4.377510 8 C 1.525426 2.596437 2.453082 2.458582 3.970452 9 C 2.625026 2.457604 1.512438 2.670135 2.456856 10 O 3.232245 3.627308 2.418062 3.195710 3.705010 11 C 4.592782 4.806618 3.686473 4.389990 4.574096 12 O 5.385940 5.377520 4.178255 4.552644 5.225204 13 C 5.759045 5.941716 4.544576 4.465674 6.117911 14 H 1.087359 2.246344 2.286031 3.391197 2.777799 15 H 2.249200 1.087856 2.284021 2.899613 2.252515 16 H 3.015791 3.517587 2.137711 1.097370 4.587296 17 H 3.370201 3.103442 2.197013 1.097017 4.185723 18 H 3.493920 2.151738 3.051969 4.251869 1.096688 19 H 3.008337 2.204030 3.339867 4.739445 1.096563 20 H 2.867410 2.929531 2.880713 4.347866 2.191207 21 H 3.962763 3.375595 3.369722 4.743528 2.207090 22 H 2.933738 2.895248 2.895109 2.175153 4.392749 23 H 3.379682 3.975735 3.365572 2.212566 5.456755 24 H 2.203542 3.023881 3.338474 3.397955 4.358549 25 H 2.145427 3.494781 3.040260 2.940979 4.732600 26 H 3.516907 3.021732 2.143752 2.902173 2.940019 27 H 4.899863 4.917393 4.079019 5.039077 4.338598 28 H 5.117923 5.586835 4.413036 5.013851 5.429871 29 H 6.584417 6.604229 5.255934 5.037493 6.766849 30 H 5.058673 5.332612 3.860275 3.533188 5.763079 31 H 6.285320 6.669559 5.241737 5.181701 6.841568 6 7 8 9 10 6 C 0.000000 7 C 4.778766 0.000000 8 C 4.363527 1.549089 0.000000 9 C 1.548098 3.876898 3.830424 0.000000 10 O 2.494352 4.397409 4.236588 1.435915 0.000000 11 C 3.147345 5.716026 5.640940 2.389653 1.405575 12 O 3.961781 6.038305 6.305987 2.961458 2.359329 13 C 4.984743 5.910424 6.369511 3.699002 2.919397 14 H 2.771298 3.431117 2.248849 2.878442 3.203139 15 H 3.429592 2.796361 2.797202 3.384359 4.594758 16 H 4.286308 2.189322 2.928915 2.885947 2.894135 17 H 4.310238 2.209768 3.404242 3.073377 3.768872 18 H 2.183366 4.873873 4.745495 2.946791 4.321514 19 H 2.206298 5.028544 4.349804 3.394170 4.478505 20 H 1.095129 5.075009 4.355652 2.152142 2.548381 21 H 1.093661 5.761445 5.443722 2.219363 3.017020 22 H 5.100773 1.095542 2.182306 4.365157 5.144373 23 H 5.758447 1.094080 2.211800 4.730400 5.030548 24 H 5.021713 2.209549 1.096545 4.724691 5.239725 25 H 4.842828 2.186514 1.096937 4.216431 4.253342 26 H 2.191836 4.297279 4.586364 1.098954 2.066324 27 H 2.824982 6.330479 6.141383 2.614419 2.078873 28 H 3.981324 6.235551 6.047106 3.285462 1.997645 29 H 5.719909 6.512315 7.152904 4.443486 3.888611 30 H 4.810195 4.925181 5.483817 3.352699 2.668317 31 H 5.602043 6.523785 6.844814 4.400751 3.330574 11 12 13 14 15 11 C 0.000000 12 O 1.405454 0.000000 13 C 2.363851 1.420989 0.000000 14 H 4.480814 5.506913 5.991121 0.000000 15 H 5.765715 6.189912 6.663935 3.114662 0.000000 16 H 4.002921 4.133219 3.781975 3.723555 3.935599 17 H 4.754487 4.610846 4.489742 4.332350 3.134580 18 H 5.015159 5.422677 6.364962 3.836658 2.489967 19 H 5.329955 6.127245 7.067424 2.924656 2.772246 20 H 3.230491 4.342985 5.318096 2.355845 3.986587 21 H 3.194798 3.867365 5.096273 3.833101 4.259395 22 H 6.425961 6.666299 6.628225 3.987821 2.395376 23 H 6.306342 6.552433 6.195539 4.260859 3.860002 24 H 6.641424 7.341223 7.453625 2.770594 2.952599 25 H 5.630273 6.378601 6.308240 2.478970 3.852301 26 H 2.531634 2.556288 3.340318 3.923473 3.736351 27 H 1.097393 1.994845 3.261487 4.680085 5.902698 28 H 1.099593 2.071118 2.585218 4.864356 6.577283 29 H 3.275676 2.028262 1.092031 6.912915 7.226443 30 H 2.680884 2.092907 1.095956 5.412192 5.982161 31 H 2.650014 2.088295 1.100623 6.380073 7.457982 16 17 18 19 20 16 H 0.000000 17 H 1.768624 0.000000 18 H 5.067159 4.309835 0.000000 19 H 5.469770 5.165915 1.762769 0.000000 20 H 4.604934 4.974789 3.061945 2.431043 0.000000 21 H 5.098524 5.004828 2.417901 2.740324 1.763013 22 H 3.056660 2.412539 4.707086 5.003960 5.529241 23 H 2.441503 2.741993 5.952739 6.101919 5.997897 24 H 3.972876 4.215696 5.103002 4.524781 4.978610 25 H 3.014187 3.983521 5.596745 5.080883 4.646180 26 H 3.136401 2.904370 3.035856 3.982467 3.036464 27 H 4.837445 5.363038 4.705162 4.988724 2.905898 28 H 4.445936 5.495153 5.982830 6.090860 3.806297 29 H 4.421654 4.835076 6.861652 7.767664 6.182841 30 H 2.760527 3.602801 6.070126 6.733539 5.155560 31 H 4.362307 5.353727 7.199376 7.718002 5.746430 21 22 23 24 25 21 H 0.000000 22 H 6.031108 0.000000 23 H 6.734994 1.756557 0.000000 24 H 6.096479 2.413856 2.743004 0.000000 25 H 5.920867 3.053570 2.425009 1.764154 0.000000 26 H 2.444474 4.652828 5.106376 5.476784 5.048851 27 H 2.543454 6.938098 7.040386 7.060631 6.233521 28 H 4.085722 7.059790 6.709045 7.057697 5.838977 29 H 5.725470 7.131619 6.756992 8.223170 7.165834 30 H 5.140221 5.676258 5.137246 6.570471 5.415414 31 H 5.727065 7.345128 6.720885 7.938243 6.616588 26 27 28 29 30 26 H 0.000000 27 H 2.723298 0.000000 28 H 3.574351 1.799370 0.000000 29 H 3.856290 4.015185 3.575080 0.000000 30 H 3.104994 3.685034 2.966264 1.785104 0.000000 31 H 4.235040 3.574077 2.390153 1.784632 1.783057 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 1.936446 0.186901 0.786756 2 6 0 1.973586 0.892286 -0.545703 3 6 0 0.865899 -0.106002 -0.253899 4 6 0 0.993629 -1.555609 -0.684730 5 6 0 1.338010 2.279459 -0.614513 6 6 0 -0.054683 2.117991 0.035951 7 6 0 2.437969 -1.945626 -0.296178 8 6 0 2.773354 -1.078825 0.943115 9 6 0 -0.448281 0.641416 -0.211870 10 8 0 -1.294465 0.097863 0.813008 11 6 0 -2.647249 0.464334 0.706621 12 8 0 -3.309868 -0.098154 -0.397845 13 6 0 -3.456283 -1.509016 -0.312763 14 1 0 1.715878 0.763188 1.682073 15 1 0 2.774290 0.663062 -1.245531 16 1 0 0.265502 -2.153423 -0.121995 17 1 0 0.791807 -1.711631 -1.751675 18 1 0 1.234888 2.574506 -1.665721 19 1 0 1.936618 3.054817 -0.121625 20 1 0 -0.002522 2.273093 1.118785 21 1 0 -0.784058 2.830220 -0.360075 22 1 0 3.119857 -1.703869 -1.118853 23 1 0 2.549368 -3.016220 -0.100144 24 1 0 3.848398 -0.881134 1.030341 25 1 0 2.464790 -1.593123 1.861568 26 1 0 -0.959222 0.533613 -1.178833 27 1 0 -2.766145 1.548772 0.587756 28 1 0 -3.107916 0.137139 1.649931 29 1 0 -4.010284 -1.824687 -1.199310 30 1 0 -2.486657 -2.019325 -0.289766 31 1 0 -4.024305 -1.796531 0.585044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2789656 0.5493855 0.4363338 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 867.7628905738 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) = -580.436517221 A.U. after 6 cycles Convg = 0.3003D-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 0.000007459 0.000018313 0.000001576 2 6 0.000000092 -0.000005943 0.000002507 3 6 -0.000008875 -0.000005428 -0.000009160 4 6 0.000001816 -0.000002488 0.000006403 5 6 -0.000004670 0.000001298 -0.000015609 6 6 0.000006287 0.000010534 -0.000008132 7 6 -0.000000823 -0.000002728 0.000004051 8 6 0.000001269 0.000000106 0.000000523 9 6 0.000001200 0.000002499 -0.000003469 10 8 0.000000146 -0.000003688 0.000006394 11 6 0.000004344 0.000003704 0.000007875 12 8 -0.000005576 -0.000004539 -0.000004140 13 6 0.000000689 -0.000001829 0.000010877 14 1 0.000003363 0.000006244 -0.000002309 15 1 -0.000003796 0.000000862 -0.000007970 16 1 0.000000008 -0.000004015 0.000005952 17 1 -0.000006290 -0.000009378 0.000002094 18 1 -0.000001918 0.000001118 -0.000012753 19 1 0.000000500 0.000008776 -0.000013463 20 1 0.000001646 0.000006801 -0.000006891 21 1 -0.000000916 0.000001472 -0.000010892 22 1 -0.000003108 -0.000004698 0.000001695 23 1 0.000000960 -0.000004057 0.000009529 24 1 0.000002202 0.000003598 0.000002053 25 1 0.000006454 0.000004499 0.000007078 26 1 -0.000003598 -0.000005053 -0.000002445 27 1 0.000000576 0.000002499 -0.000002839 28 1 0.000004374 0.000004840 0.000002802 29 1 -0.000004032 -0.000010595 0.000009499 30 1 -0.000001615 -0.000006915 0.000008334 31 1 0.000001835 -0.000005807 0.000010828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018313 RMS 0.000006037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005926 RMS 0.000001340 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 6 7 8 9 10 11 12 13 14 DE= -5.27D-08 DEPred=-7.37D-09 R= 7.15D+00 Trust test= 7.15D+00 RLast= 1.51D-03 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00299 0.00348 0.00614 0.00916 0.01209 Eigenvalues --- 0.01475 0.01671 0.01732 0.01830 0.02047 Eigenvalues --- 0.02477 0.02930 0.03209 0.03549 0.03874 Eigenvalues --- 0.04477 0.04589 0.05123 0.05218 0.05319 Eigenvalues --- 0.05660 0.05721 0.05884 0.05953 0.06380 Eigenvalues --- 0.06823 0.07154 0.07233 0.07269 0.07336 Eigenvalues --- 0.07459 0.07761 0.08794 0.09658 0.09711 Eigenvalues --- 0.09938 0.10010 0.10296 0.10581 0.10857 Eigenvalues --- 0.11408 0.12625 0.13049 0.14342 0.14738 Eigenvalues --- 0.14812 0.16015 0.16163 0.16449 0.19334 Eigenvalues --- 0.19644 0.22069 0.23486 0.25734 0.25983 Eigenvalues --- 0.26243 0.27454 0.28741 0.28964 0.29260 Eigenvalues --- 0.30390 0.30850 0.31103 0.31839 0.31970 Eigenvalues --- 0.32249 0.32299 0.32345 0.32348 0.32375 Eigenvalues --- 0.32379 0.32415 0.32432 0.32453 0.32480 Eigenvalues --- 0.32524 0.32595 0.32638 0.32947 0.34080 Eigenvalues --- 0.34340 0.34345 0.35290 0.42432 0.44543 Eigenvalues --- 0.46215 0.493071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 0.00000000D+00. DIIS coeffs: 1.54347 -0.63924 -0.00944 0.11261 -0.00739 Iteration 1 RMS(Cart)= 0.00021225 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 (DIIS) (GDIIS) (Total) R1 2.84991 -0.00001 -0.00002 -0.00001 -0.00003 2.84988 R2 2.87513 0.00000 0.00001 0.00000 0.00001 2.87515 R3 2.88264 0.00000 -0.00001 0.00001 0.00000 2.88264 R4 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R5 2.87133 0.00000 0.00002 0.00000 0.00002 2.87135 R6 2.88636 0.00000 -0.00003 0.00000 -0.00002 2.88634 R7 2.05575 0.00000 0.00000 0.00000 0.00000 2.05575 R8 2.86796 0.00000 -0.00001 0.00000 -0.00001 2.86795 R9 2.85809 0.00000 0.00000 0.00000 0.00000 2.85810 R10 2.92096 0.00000 0.00000 0.00000 0.00000 2.92096 R11 2.07373 0.00000 0.00000 0.00000 0.00000 2.07373 R12 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 R13 2.92069 0.00000 -0.00001 0.00000 0.00000 2.92069 R14 2.07244 0.00000 0.00000 0.00000 0.00000 2.07244 R15 2.07220 0.00000 0.00000 0.00000 0.00001 2.07221 R16 2.92548 0.00000 0.00001 0.00001 0.00002 2.92550 R17 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 R18 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R19 2.92735 0.00000 0.00000 0.00001 0.00000 2.92736 R20 2.07027 0.00000 0.00000 0.00000 0.00000 2.07027 R21 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R22 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 R23 2.07291 0.00000 0.00000 0.00000 0.00000 2.07291 R24 2.71349 0.00001 -0.00001 0.00002 0.00001 2.71350 R25 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 R26 2.65615 0.00000 0.00001 0.00000 0.00001 2.65616 R27 2.65592 0.00001 0.00001 0.00000 0.00001 2.65593 R28 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 R29 2.07793 0.00000 -0.00001 0.00000 -0.00001 2.07792 R30 2.68528 0.00000 0.00000 -0.00001 -0.00001 2.68527 R31 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R32 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 R33 2.07988 0.00000 0.00000 0.00000 0.00000 2.07987 A1 2.05460 0.00000 0.00000 -0.00001 0.00000 2.05460 A2 2.07669 0.00000 0.00000 0.00001 0.00001 2.07670 A3 1.87173 0.00000 -0.00001 -0.00001 -0.00001 1.87172 A4 2.12056 0.00000 -0.00003 0.00001 -0.00002 2.12054 A5 2.05629 0.00000 0.00001 -0.00001 0.00001 2.05630 A6 2.04243 0.00000 0.00002 0.00000 0.00002 2.04246 A7 2.08054 0.00000 0.00001 0.00000 0.00000 2.08054 A8 1.87758 0.00000 0.00001 0.00000 0.00001 1.87758 A9 2.11962 0.00000 -0.00002 0.00000 -0.00002 2.11960 A10 2.05857 0.00000 -0.00001 0.00000 -0.00001 2.05856 A11 1.89529 0.00000 0.00000 0.00001 0.00001 1.89530 A12 2.09123 0.00000 0.00000 -0.00002 -0.00001 2.09121 A13 2.10793 0.00000 0.00000 -0.00001 -0.00001 2.10792 A14 1.89031 0.00000 -0.00001 0.00001 0.00000 1.89031 A15 2.15681 0.00000 0.00001 0.00001 0.00001 2.15682 A16 1.82171 0.00000 0.00000 0.00000 0.00000 1.82171 A17 1.89539 0.00000 0.00001 0.00000 0.00001 1.89540 A18 1.97845 0.00000 0.00000 0.00001 0.00001 1.97846 A19 1.93226 0.00000 0.00001 -0.00001 0.00000 1.93226 A20 1.96114 0.00000 0.00000 0.00000 0.00000 1.96114 A21 1.87465 0.00000 -0.00002 0.00000 -0.00002 1.87463 A22 1.83498 0.00000 0.00000 0.00000 0.00000 1.83498 A23 1.90355 0.00000 0.00001 0.00000 0.00001 1.90356 A24 1.97660 0.00000 0.00001 -0.00001 0.00001 1.97661 A25 1.92494 0.00000 0.00001 0.00001 0.00002 1.92496 A26 1.95692 0.00000 -0.00002 0.00000 -0.00001 1.95691 A27 1.86706 0.00000 -0.00002 0.00000 -0.00002 1.86703 A28 1.83524 0.00000 0.00000 0.00001 0.00001 1.83526 A29 1.93737 0.00000 0.00001 0.00000 0.00000 1.93737 A30 1.96115 0.00000 0.00002 0.00000 0.00002 1.96117 A31 1.88124 0.00000 -0.00002 -0.00001 -0.00003 1.88121 A32 1.97536 0.00000 0.00001 -0.00001 0.00000 1.97536 A33 1.87295 0.00000 -0.00002 0.00001 -0.00001 1.87294 A34 1.83612 0.00000 0.00000 0.00000 0.00000 1.83612 A35 1.91469 0.00000 0.00001 -0.00001 0.00000 1.91469 A36 1.96827 0.00000 0.00002 -0.00001 0.00001 1.96828 A37 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A38 1.96292 0.00000 0.00000 0.00000 0.00000 1.96292 A39 1.86201 0.00000 -0.00002 0.00001 -0.00001 1.86200 A40 1.83745 0.00000 0.00000 0.00000 0.00000 1.83745 A41 1.97844 0.00000 0.00001 -0.00001 0.00001 1.97844 A42 1.89708 0.00000 0.00001 0.00000 0.00000 1.89708 A43 1.95711 0.00000 -0.00001 0.00001 0.00000 1.95711 A44 1.92473 0.00000 0.00001 0.00000 0.00001 1.92474 A45 1.86890 0.00000 -0.00002 0.00001 -0.00001 1.86888 A46 1.82852 0.00000 0.00000 0.00000 0.00000 1.82852 A47 1.92284 0.00000 0.00001 0.00001 0.00002 1.92286 A48 1.90822 0.00000 -0.00001 0.00000 -0.00001 1.90821 A49 1.97863 0.00000 -0.00002 0.00000 -0.00002 1.97861 A50 1.93117 0.00000 0.00003 0.00000 0.00003 1.93120 A51 1.89326 0.00000 0.00000 0.00000 0.00000 1.89325 A52 1.99813 0.00000 -0.00001 0.00000 -0.00001 1.99812 A53 1.99203 0.00000 0.00001 -0.00001 0.00000 1.99203 A54 1.94994 0.00000 0.00000 0.00001 0.00001 1.94994 A55 1.83454 0.00000 -0.00001 0.00001 0.00000 1.83453 A56 1.83309 0.00000 -0.00001 0.00001 0.00000 1.83309 A57 1.93644 0.00000 -0.00001 -0.00002 -0.00002 1.93641 A58 1.91939 0.00000 0.00002 -0.00001 0.00001 1.91941 A59 1.98110 0.00000 0.00001 -0.00001 0.00000 1.98111 A60 1.86572 0.00000 0.00001 0.00000 0.00000 1.86573 A61 1.95240 0.00000 0.00001 0.00000 0.00001 1.95241 A62 1.94055 0.00000 0.00000 0.00001 0.00001 1.94056 A63 1.90845 0.00000 -0.00001 0.00000 -0.00001 1.90844 A64 1.90170 0.00000 0.00000 0.00000 0.00000 1.90170 A65 1.89426 0.00000 -0.00001 0.00000 -0.00001 1.89424 D1 -2.95675 0.00000 -0.00001 0.00000 -0.00001 -2.95676 D2 -0.29332 0.00000 0.00002 -0.00001 0.00002 -0.29330 D3 -0.28036 0.00000 0.00003 0.00000 0.00003 -0.28033 D4 2.38307 0.00000 0.00006 -0.00001 0.00005 2.38312 D5 0.04906 0.00000 -0.00001 -0.00001 -0.00002 0.04904 D6 2.66566 0.00000 0.00001 -0.00001 0.00000 2.66566 D7 -2.39003 0.00000 0.00001 0.00000 0.00001 -2.39002 D8 0.22657 0.00000 0.00003 -0.00001 0.00003 0.22660 D9 -0.85192 0.00000 0.00001 0.00000 0.00001 -0.85191 D10 1.29336 0.00000 0.00001 0.00001 0.00001 1.29337 D11 -2.91398 0.00000 0.00000 0.00001 0.00000 -2.91397 D12 0.28023 0.00000 0.00002 0.00000 0.00002 0.28025 D13 2.42551 0.00000 0.00002 0.00000 0.00002 2.42553 D14 -1.78182 0.00000 0.00001 0.00000 0.00001 -1.78181 D15 2.74937 0.00000 -0.00002 0.00000 -0.00002 2.74936 D16 -1.38853 0.00000 -0.00002 0.00001 -0.00002 -1.38855 D17 0.68732 0.00000 -0.00004 0.00001 -0.00003 0.68729 D18 2.68506 0.00000 -0.00002 -0.00001 -0.00003 2.68503 D19 0.04876 0.00000 -0.00002 -0.00003 -0.00004 0.04872 D20 0.23549 0.00000 0.00002 -0.00001 0.00001 0.23550 D21 -2.40080 0.00000 0.00002 -0.00003 0.00000 -2.40081 D22 -0.85925 0.00000 0.00000 0.00000 0.00000 -0.85924 D23 -2.92340 0.00000 -0.00002 -0.00001 -0.00002 -2.92342 D24 1.28299 0.00000 -0.00001 0.00000 -0.00001 1.28298 D25 0.27674 0.00000 0.00001 0.00001 0.00002 0.27676 D26 -1.78741 0.00000 -0.00001 0.00000 -0.00001 -1.78742 D27 2.41898 0.00000 0.00000 0.00001 0.00001 2.41899 D28 2.75436 0.00000 -0.00003 0.00001 -0.00002 2.75433 D29 0.69021 0.00000 -0.00006 0.00000 -0.00005 0.69015 D30 -1.38659 0.00000 -0.00004 0.00001 -0.00004 -1.38663 D31 -0.35771 0.00000 0.00000 0.00001 0.00001 -0.35769 D32 1.70401 0.00000 0.00002 -0.00001 0.00002 1.70403 D33 -2.49723 0.00000 0.00001 0.00000 0.00001 -2.49722 D34 0.77569 0.00000 -0.00001 0.00000 -0.00001 0.77568 D35 2.83741 0.00000 0.00001 -0.00001 0.00000 2.83741 D36 -1.36384 0.00000 -0.00001 0.00000 -0.00001 -1.36385 D37 -2.95018 0.00000 -0.00002 0.00002 0.00000 -2.95018 D38 -0.88846 0.00000 0.00000 0.00001 0.00001 -0.88846 D39 1.19348 0.00000 -0.00001 0.00001 0.00000 1.19347 D40 0.77605 0.00000 0.00001 0.00003 0.00003 0.77608 D41 -1.35783 0.00000 0.00003 0.00003 0.00005 -1.35778 D42 2.84629 0.00000 0.00003 0.00003 0.00006 2.84635 D43 -0.35334 0.00000 0.00002 0.00003 0.00006 -0.35328 D44 -2.48722 0.00000 0.00005 0.00003 0.00008 -2.48714 D45 1.71690 0.00000 0.00005 0.00003 0.00008 1.71698 D46 -2.97228 0.00000 0.00003 0.00002 0.00005 -2.97222 D47 1.17703 0.00000 0.00005 0.00002 0.00007 1.17710 D48 -0.90203 0.00000 0.00006 0.00002 0.00008 -0.90196 D49 0.52593 0.00000 0.00001 -0.00001 0.00000 0.52593 D50 -1.53906 0.00000 0.00001 -0.00001 0.00000 -1.53906 D51 2.67142 0.00000 0.00001 -0.00001 0.00001 2.67142 D52 -1.51038 0.00000 -0.00001 0.00000 -0.00001 -1.51040 D53 2.70781 0.00000 0.00000 -0.00001 -0.00001 2.70779 D54 0.63510 0.00000 0.00000 -0.00001 -0.00001 0.63509 D55 2.67674 0.00000 0.00000 0.00001 0.00001 2.67675 D56 0.61174 0.00000 0.00001 0.00000 0.00001 0.61175 D57 -1.46096 0.00000 0.00001 0.00000 0.00001 -1.46095 D58 -0.49145 0.00000 0.00000 0.00001 0.00001 -0.49144 D59 1.53825 0.00000 -0.00002 0.00000 -0.00001 1.53823 D60 -2.64747 0.00000 -0.00002 0.00001 -0.00001 -2.64748 D61 1.55822 0.00000 0.00002 0.00001 0.00004 1.55826 D62 -2.69526 0.00000 0.00000 0.00001 0.00001 -2.69526 D63 -0.59780 0.00000 0.00000 0.00002 0.00001 -0.59779 D64 -2.64631 0.00000 -0.00001 0.00002 0.00001 -2.64630 D65 -0.61661 0.00000 -0.00003 0.00001 -0.00002 -0.61663 D66 1.48085 0.00000 -0.00003 0.00002 -0.00001 1.48084 D67 0.52071 0.00000 -0.00002 -0.00003 -0.00004 0.52067 D68 2.61781 0.00000 -0.00002 -0.00002 -0.00004 2.61778 D69 -1.53394 0.00000 -0.00001 -0.00002 -0.00004 -1.53398 D70 -1.54714 0.00000 -0.00001 -0.00002 -0.00004 -1.54718 D71 0.54996 0.00000 -0.00002 -0.00002 -0.00003 0.54993 D72 2.68139 0.00000 -0.00001 -0.00002 -0.00004 2.68136 D73 2.66764 0.00000 0.00001 -0.00002 -0.00001 2.66763 D74 -1.51845 0.00000 0.00001 -0.00001 0.00000 -1.51845 D75 0.61299 0.00000 0.00002 -0.00002 -0.00001 0.61298 D76 -0.50012 0.00000 -0.00002 0.00000 -0.00002 -0.50014 D77 -2.65901 0.00000 -0.00003 0.00001 -0.00002 -2.65903 D78 1.54322 0.00000 0.00000 0.00000 -0.00001 1.54321 D79 1.56103 0.00000 -0.00001 -0.00001 -0.00002 1.56101 D80 -0.59785 0.00000 -0.00003 0.00000 -0.00003 -0.59788 D81 -2.67881 0.00000 0.00000 -0.00001 -0.00001 -2.67882 D82 -2.64903 0.00000 -0.00004 0.00001 -0.00003 -2.64906 D83 1.47527 0.00000 -0.00005 0.00001 -0.00003 1.47523 D84 -0.60569 0.00000 -0.00002 0.00000 -0.00002 -0.60571 D85 -2.85791 0.00000 0.00019 0.00008 0.00027 -2.85764 D86 1.38266 0.00000 0.00020 0.00007 0.00027 1.38293 D87 -0.76974 0.00000 0.00018 0.00008 0.00026 -0.76948 D88 1.19990 0.00000 0.00004 0.00005 0.00009 1.19999 D89 -0.87653 0.00000 0.00004 0.00004 0.00008 -0.87646 D90 -2.95764 0.00000 0.00002 0.00003 0.00006 -2.95758 D91 1.16891 0.00000 -0.00002 -0.00002 -0.00004 1.16887 D92 -2.97277 0.00000 -0.00002 -0.00001 -0.00003 -2.97280 D93 -0.89961 0.00000 0.00000 -0.00002 -0.00002 -0.89963 D94 3.10754 0.00000 -0.00020 -0.00013 -0.00033 3.10720 D95 -1.08707 0.00000 -0.00020 -0.00013 -0.00033 -1.08740 D96 1.03390 0.00000 -0.00021 -0.00013 -0.00034 1.03356 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001144 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-2.058971D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5081 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5215 -DE/DX = 0.0 ! ! R3 R(1,8) 1.5254 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0874 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5194 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5274 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0879 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5177 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5124 -DE/DX = 0.0 ! ! R10 R(4,7) 1.5457 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0974 -DE/DX = 0.0 ! ! R12 R(4,17) 1.097 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5456 -DE/DX = 0.0 ! ! R14 R(5,18) 1.0967 -DE/DX = 0.0 ! ! R15 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R16 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R17 R(6,20) 1.0951 -DE/DX = 0.0 ! ! R18 R(6,21) 1.0937 -DE/DX = 0.0 ! ! R19 R(7,8) 1.5491 -DE/DX = 0.0 ! ! R20 R(7,22) 1.0955 -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) 1.0969 -DE/DX = 0.0 ! ! R24 R(9,10) 1.4359 -DE/DX = 0.0 ! ! R25 R(9,26) 1.099 -DE/DX = 0.0 ! ! R26 R(10,11) 1.4056 -DE/DX = 0.0 ! ! R27 R(11,12) 1.4055 -DE/DX = 0.0 ! ! R28 R(11,27) 1.0974 -DE/DX = 0.0 ! ! R29 R(11,28) 1.0996 -DE/DX = 0.0 ! ! R30 R(12,13) 1.421 -DE/DX = 0.0 ! ! R31 R(13,29) 1.092 -DE/DX = 0.0 ! ! R32 R(13,30) 1.096 -DE/DX = 0.0 ! ! R33 R(13,31) 1.1006 -DE/DX = 0.0 ! ! A1 A(2,1,8) 117.72 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.9858 -DE/DX = 0.0 ! ! A3 A(3,1,8) 107.2422 -DE/DX = 0.0 ! ! A4 A(3,1,14) 121.4991 -DE/DX = 0.0 ! ! A5 A(8,1,14) 117.817 -DE/DX = 0.0 ! ! A6 A(1,2,5) 117.0227 -DE/DX = 0.0 ! ! A7 A(1,2,15) 119.2062 -DE/DX = 0.0 ! ! A8 A(3,2,5) 107.5772 -DE/DX = 0.0 ! ! A9 A(3,2,15) 121.4454 -DE/DX = 0.0 ! ! A10 A(5,2,15) 117.9476 -DE/DX = 0.0 ! ! A11 A(1,3,4) 108.5923 -DE/DX = 0.0 ! ! A12 A(1,3,9) 119.8185 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.7755 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.3066 -DE/DX = 0.0 ! ! A15 A(4,3,9) 123.5758 -DE/DX = 0.0 ! ! A16 A(3,4,7) 104.3765 -DE/DX = 0.0 ! ! A17 A(3,4,16) 108.5979 -DE/DX = 0.0 ! ! A18 A(3,4,17) 113.3571 -DE/DX = 0.0 ! ! A19 A(7,4,16) 110.7103 -DE/DX = 0.0 ! ! A20 A(7,4,17) 112.3651 -DE/DX = 0.0 ! ! A21 A(16,4,17) 107.4094 -DE/DX = 0.0 ! ! A22 A(2,5,6) 105.1364 -DE/DX = 0.0 ! ! A23 A(2,5,18) 109.0653 -DE/DX = 0.0 ! ! A24 A(2,5,19) 113.251 -DE/DX = 0.0 ! ! A25 A(6,5,18) 110.2907 -DE/DX = 0.0 ! ! A26 A(6,5,19) 112.1233 -DE/DX = 0.0 ! ! A27 A(18,5,19) 106.9745 -DE/DX = 0.0 ! ! A28 A(5,6,9) 105.1515 -DE/DX = 0.0 ! ! A29 A(5,6,20) 111.0031 -DE/DX = 0.0 ! ! A30 A(5,6,21) 112.3655 -DE/DX = 0.0 ! ! A31 A(9,6,20) 107.787 -DE/DX = 0.0 ! ! A32 A(9,6,21) 113.1799 -DE/DX = 0.0 ! ! A33 A(20,6,21) 107.312 -DE/DX = 0.0 ! ! A34 A(4,7,8) 105.2019 -DE/DX = 0.0 ! ! A35 A(4,7,22) 109.7038 -DE/DX = 0.0 ! ! A36 A(4,7,23) 112.7735 -DE/DX = 0.0 ! ! A37 A(8,7,22) 110.0304 -DE/DX = 0.0 ! ! A38 A(8,7,23) 112.4673 -DE/DX = 0.0 ! ! A39 A(22,7,23) 106.6851 -DE/DX = 0.0 ! ! A40 A(1,8,7) 105.2782 -DE/DX = 0.0 ! ! A41 A(1,8,24) 113.356 -DE/DX = 0.0 ! ! A42 A(1,8,25) 108.6946 -DE/DX = 0.0 ! ! A43 A(7,8,24) 112.1342 -DE/DX = 0.0 ! ! A44 A(7,8,25) 110.2791 -DE/DX = 0.0 ! ! A45 A(24,8,25) 107.0798 -DE/DX = 0.0 ! ! A46 A(3,9,6) 104.7664 -DE/DX = 0.0 ! ! A47 A(3,9,10) 110.1707 -DE/DX = 0.0 ! ! A48 A(3,9,26) 109.3331 -DE/DX = 0.0 ! ! A49 A(6,9,10) 113.3672 -DE/DX = 0.0 ! ! A50 A(6,9,26) 110.6481 -DE/DX = 0.0 ! ! A51 A(10,9,26) 108.4756 -DE/DX = 0.0 ! ! A52 A(9,10,11) 114.4845 -DE/DX = 0.0 ! ! A53 A(10,11,12) 114.135 -DE/DX = 0.0 ! ! A54 A(10,11,27) 111.7231 -DE/DX = 0.0 ! ! A55 A(10,11,28) 105.1113 -DE/DX = 0.0 ! ! A56 A(12,11,27) 105.0282 -DE/DX = 0.0 ! ! A57 A(12,11,28) 110.9496 -DE/DX = 0.0 ! ! A58 A(27,11,28) 109.9731 -DE/DX = 0.0 ! ! A59 A(11,12,13) 113.5089 -DE/DX = 0.0 ! ! A60 A(12,13,29) 106.8981 -DE/DX = 0.0 ! ! A61 A(12,13,30) 111.8642 -DE/DX = 0.0 ! ! A62 A(12,13,31) 111.1853 -DE/DX = 0.0 ! ! A63 A(29,13,30) 109.346 -DE/DX = 0.0 ! ! A64 A(29,13,31) 108.9596 -DE/DX = 0.0 ! ! A65 A(30,13,31) 108.5329 -DE/DX = 0.0 ! ! D1 D(8,1,2,5) -169.4092 -DE/DX = 0.0 ! ! D2 D(8,1,2,15) -16.8061 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -16.0633 -DE/DX = 0.0 ! ! D4 D(14,1,2,15) 136.5397 -DE/DX = 0.0 ! ! D5 D(8,1,3,4) 2.8111 -DE/DX = 0.0 ! ! D6 D(8,1,3,9) 152.7311 -DE/DX = 0.0 ! ! D7 D(14,1,3,4) -136.9385 -DE/DX = 0.0 ! ! D8 D(14,1,3,9) 12.9815 -DE/DX = 0.0 ! ! D9 D(2,1,8,7) -48.8116 -DE/DX = 0.0 ! ! D10 D(2,1,8,24) 74.1039 -DE/DX = 0.0 ! ! D11 D(2,1,8,25) -166.9585 -DE/DX = 0.0 ! ! D12 D(3,1,8,7) 16.056 -DE/DX = 0.0 ! ! D13 D(3,1,8,24) 138.9714 -DE/DX = 0.0 ! ! D14 D(3,1,8,25) -102.091 -DE/DX = 0.0 ! ! D15 D(14,1,8,7) 157.5276 -DE/DX = 0.0 ! ! D16 D(14,1,8,24) -79.557 -DE/DX = 0.0 ! ! D17 D(14,1,8,25) 39.3806 -DE/DX = 0.0 ! ! D18 D(5,2,3,4) 153.8427 -DE/DX = 0.0 ! ! D19 D(5,2,3,9) 2.7939 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) 13.4928 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) -137.556 -DE/DX = 0.0 ! ! D22 D(1,2,5,6) -49.2313 -DE/DX = 0.0 ! ! D23 D(1,2,5,18) -167.4984 -DE/DX = 0.0 ! ! D24 D(1,2,5,19) 73.5099 -DE/DX = 0.0 ! ! D25 D(3,2,5,6) 15.8561 -DE/DX = 0.0 ! ! D26 D(3,2,5,18) -102.4109 -DE/DX = 0.0 ! ! D27 D(3,2,5,19) 138.5973 -DE/DX = 0.0 ! ! D28 D(15,2,5,6) 157.813 -DE/DX = 0.0 ! ! D29 D(15,2,5,18) 39.5459 -DE/DX = 0.0 ! ! D30 D(15,2,5,19) -79.4458 -DE/DX = 0.0 ! ! D31 D(1,3,4,7) -20.495 -DE/DX = 0.0 ! ! D32 D(1,3,4,16) 97.6328 -DE/DX = 0.0 ! ! D33 D(1,3,4,17) -143.0808 -DE/DX = 0.0 ! ! D34 D(2,3,4,7) 44.4437 -DE/DX = 0.0 ! ! D35 D(2,3,4,16) 162.5715 -DE/DX = 0.0 ! ! D36 D(2,3,4,17) -78.1421 -DE/DX = 0.0 ! ! D37 D(9,3,4,7) -169.033 -DE/DX = 0.0 ! ! D38 D(9,3,4,16) -50.9052 -DE/DX = 0.0 ! ! D39 D(9,3,4,17) 68.3812 -DE/DX = 0.0 ! ! D40 D(1,3,9,6) 44.4641 -DE/DX = 0.0 ! ! D41 D(1,3,9,10) -77.7982 -DE/DX = 0.0 ! ! D42 D(1,3,9,26) 163.0803 -DE/DX = 0.0 ! ! D43 D(2,3,9,6) -20.245 -DE/DX = 0.0 ! ! D44 D(2,3,9,10) -142.5072 -DE/DX = 0.0 ! ! D45 D(2,3,9,26) 98.3713 -DE/DX = 0.0 ! ! D46 D(4,3,9,6) -170.2989 -DE/DX = 0.0 ! ! D47 D(4,3,9,10) 67.4389 -DE/DX = 0.0 ! ! D48 D(4,3,9,26) -51.6826 -DE/DX = 0.0 ! ! D49 D(3,4,7,8) 30.1337 -DE/DX = 0.0 ! ! D50 D(3,4,7,22) -88.1819 -DE/DX = 0.0 ! ! D51 D(3,4,7,23) 153.0609 -DE/DX = 0.0 ! ! D52 D(16,4,7,8) -86.5386 -DE/DX = 0.0 ! ! D53 D(16,4,7,22) 155.1459 -DE/DX = 0.0 ! ! D54 D(16,4,7,23) 36.3886 -DE/DX = 0.0 ! ! D55 D(17,4,7,8) 153.3657 -DE/DX = 0.0 ! ! D56 D(17,4,7,22) 35.0502 -DE/DX = 0.0 ! ! D57 D(17,4,7,23) -83.7071 -DE/DX = 0.0 ! ! D58 D(2,5,6,9) -28.1582 -DE/DX = 0.0 ! ! D59 D(2,5,6,20) 88.1351 -DE/DX = 0.0 ! ! D60 D(2,5,6,21) -151.6891 -DE/DX = 0.0 ! ! D61 D(18,5,6,9) 89.2795 -DE/DX = 0.0 ! ! D62 D(18,5,6,20) -154.4272 -DE/DX = 0.0 ! ! D63 D(18,5,6,21) -34.2514 -DE/DX = 0.0 ! ! D64 D(19,5,6,9) -151.6225 -DE/DX = 0.0 ! ! D65 D(19,5,6,20) -35.3292 -DE/DX = 0.0 ! ! D66 D(19,5,6,21) 84.8466 -DE/DX = 0.0 ! ! D67 D(5,6,9,3) 29.8346 -DE/DX = 0.0 ! ! D68 D(5,6,9,10) 149.9895 -DE/DX = 0.0 ! ! D69 D(5,6,9,26) -87.8883 -DE/DX = 0.0 ! ! D70 D(20,6,9,3) -88.6446 -DE/DX = 0.0 ! ! D71 D(20,6,9,10) 31.5103 -DE/DX = 0.0 ! ! D72 D(20,6,9,26) 153.6325 -DE/DX = 0.0 ! ! D73 D(21,6,9,3) 152.8445 -DE/DX = 0.0 ! ! D74 D(21,6,9,10) -87.0006 -DE/DX = 0.0 ! ! D75 D(21,6,9,26) 35.1216 -DE/DX = 0.0 ! ! D76 D(4,7,8,1) -28.6549 -DE/DX = 0.0 ! ! D77 D(4,7,8,24) -152.3499 -DE/DX = 0.0 ! ! D78 D(4,7,8,25) 88.4201 -DE/DX = 0.0 ! ! D79 D(22,7,8,1) 89.4406 -DE/DX = 0.0 ! ! D80 D(22,7,8,24) -34.2545 -DE/DX = 0.0 ! ! D81 D(22,7,8,25) -153.4845 -DE/DX = 0.0 ! ! D82 D(23,7,8,1) -151.7783 -DE/DX = 0.0 ! ! D83 D(23,7,8,24) 84.5266 -DE/DX = 0.0 ! ! D84 D(23,7,8,25) -34.7034 -DE/DX = 0.0 ! ! D85 D(3,9,10,11) -163.7459 -DE/DX = 0.0 ! ! D86 D(6,9,10,11) 79.2208 -DE/DX = 0.0 ! ! D87 D(26,9,10,11) -44.1029 -DE/DX = 0.0 ! ! D88 D(9,10,11,12) 68.7492 -DE/DX = 0.0 ! ! D89 D(9,10,11,27) -50.2216 -DE/DX = 0.0 ! ! D90 D(9,10,11,28) -169.4601 -DE/DX = 0.0 ! ! D91 D(10,11,12,13) 66.9735 -DE/DX = 0.0 ! ! D92 D(27,11,12,13) -170.3272 -DE/DX = 0.0 ! ! D93 D(28,11,12,13) -51.544 -DE/DX = 0.0 ! ! D94 D(11,12,13,29) 178.0489 -DE/DX = 0.0 ! ! D95 D(11,12,13,30) -62.2843 -DE/DX = 0.0 ! ! D96 D(11,12,13,31) 59.2382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.587778 -5.350313 3.045905 2 6 0 7.927759 -4.174765 2.164490 3 6 0 6.509430 -4.719629 2.177442 4 6 0 6.059888 -5.739454 1.147316 5 6 0 7.896229 -2.791038 2.810436 6 6 0 6.541379 -2.722128 3.550976 7 6 0 7.223033 -6.755208 1.079900 8 6 0 7.850549 -6.748771 2.496183 9 6 0 5.599137 -3.661014 2.758965 10 8 0 4.586907 -4.271743 3.573983 11 6 0 3.492934 -3.438837 3.865757 12 8 0 2.683225 -3.143640 2.755563 13 6 0 1.987398 -4.272647 2.245290 14 1 0 7.596538 -5.219496 4.125330 15 1 0 8.585283 -4.324035 1.310786 16 1 0 5.143495 -6.222320 1.509649 17 1 0 5.833600 -5.298420 0.168680 18 1 0 7.939187 -2.027632 2.024248 19 1 0 8.743598 -2.607282 3.481741 20 1 0 6.629646 -3.117410 4.568457 21 1 0 6.162355 -1.699364 3.630908 22 1 0 7.960793 -6.423442 0.341080 23 1 0 6.896648 -7.752963 0.771732 24 1 0 8.913861 -7.016079 2.478168 25 1 0 7.345383 -7.479962 3.139173 26 1 0 5.106349 -3.116046 1.941733 27 1 0 3.816424 -2.462956 4.249529 28 1 0 2.921934 -3.975330 4.637275 29 1 0 1.371046 -3.917760 1.416618 30 1 0 2.674302 -5.045439 1.881868 31 1 0 1.334511 -4.717277 3.011719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508109 0.000000 3 C 1.521455 1.519440 0.000000 4 C 2.467897 2.640423 1.517660 0.000000 5 C 2.588528 1.527397 2.458323 3.851139 0.000000 6 C 2.873570 2.440194 2.424381 3.887630 1.545564 7 C 2.443756 2.886461 2.420209 1.545706 4.377510 8 C 1.525426 2.596437 2.453082 2.458582 3.970452 9 C 2.625026 2.457604 1.512438 2.670135 2.456856 10 O 3.232245 3.627308 2.418062 3.195710 3.705010 11 C 4.592782 4.806618 3.686473 4.389990 4.574096 12 O 5.385940 5.377520 4.178255 4.552644 5.225204 13 C 5.759045 5.941716 4.544576 4.465674 6.117911 14 H 1.087359 2.246344 2.286031 3.391197 2.777799 15 H 2.249200 1.087856 2.284021 2.899613 2.252515 16 H 3.015791 3.517587 2.137711 1.097370 4.587296 17 H 3.370201 3.103442 2.197013 1.097017 4.185723 18 H 3.493920 2.151738 3.051969 4.251869 1.096688 19 H 3.008337 2.204030 3.339867 4.739445 1.096563 20 H 2.867410 2.929531 2.880713 4.347866 2.191207 21 H 3.962763 3.375595 3.369722 4.743528 2.207090 22 H 2.933738 2.895248 2.895109 2.175153 4.392749 23 H 3.379682 3.975735 3.365572 2.212566 5.456755 24 H 2.203542 3.023881 3.338474 3.397955 4.358549 25 H 2.145427 3.494781 3.040260 2.940979 4.732600 26 H 3.516907 3.021732 2.143752 2.902173 2.940019 27 H 4.899863 4.917393 4.079019 5.039077 4.338598 28 H 5.117923 5.586835 4.413036 5.013851 5.429871 29 H 6.584417 6.604229 5.255934 5.037493 6.766849 30 H 5.058673 5.332612 3.860275 3.533188 5.763079 31 H 6.285320 6.669559 5.241737 5.181701 6.841568 6 7 8 9 10 6 C 0.000000 7 C 4.778766 0.000000 8 C 4.363527 1.549089 0.000000 9 C 1.548098 3.876898 3.830424 0.000000 10 O 2.494352 4.397409 4.236588 1.435915 0.000000 11 C 3.147345 5.716026 5.640940 2.389653 1.405575 12 O 3.961781 6.038305 6.305987 2.961458 2.359329 13 C 4.984743 5.910424 6.369511 3.699002 2.919397 14 H 2.771298 3.431117 2.248849 2.878442 3.203139 15 H 3.429592 2.796361 2.797202 3.384359 4.594758 16 H 4.286308 2.189322 2.928915 2.885947 2.894135 17 H 4.310238 2.209768 3.404242 3.073377 3.768872 18 H 2.183366 4.873873 4.745495 2.946791 4.321514 19 H 2.206298 5.028544 4.349804 3.394170 4.478505 20 H 1.095129 5.075009 4.355652 2.152142 2.548381 21 H 1.093661 5.761445 5.443722 2.219363 3.017020 22 H 5.100773 1.095542 2.182306 4.365157 5.144373 23 H 5.758447 1.094080 2.211800 4.730400 5.030548 24 H 5.021713 2.209549 1.096545 4.724691 5.239725 25 H 4.842828 2.186514 1.096937 4.216431 4.253342 26 H 2.191836 4.297279 4.586364 1.098954 2.066324 27 H 2.824982 6.330479 6.141383 2.614419 2.078873 28 H 3.981324 6.235551 6.047106 3.285462 1.997645 29 H 5.719909 6.512315 7.152904 4.443486 3.888611 30 H 4.810195 4.925181 5.483817 3.352699 2.668317 31 H 5.602043 6.523785 6.844814 4.400751 3.330574 11 12 13 14 15 11 C 0.000000 12 O 1.405454 0.000000 13 C 2.363851 1.420989 0.000000 14 H 4.480814 5.506913 5.991121 0.000000 15 H 5.765715 6.189912 6.663935 3.114662 0.000000 16 H 4.002921 4.133219 3.781975 3.723555 3.935599 17 H 4.754487 4.610846 4.489742 4.332350 3.134580 18 H 5.015159 5.422677 6.364962 3.836658 2.489967 19 H 5.329955 6.127245 7.067424 2.924656 2.772246 20 H 3.230491 4.342985 5.318096 2.355845 3.986587 21 H 3.194798 3.867365 5.096273 3.833101 4.259395 22 H 6.425961 6.666299 6.628225 3.987821 2.395376 23 H 6.306342 6.552433 6.195539 4.260859 3.860002 24 H 6.641424 7.341223 7.453625 2.770594 2.952599 25 H 5.630273 6.378601 6.308240 2.478970 3.852301 26 H 2.531634 2.556288 3.340318 3.923473 3.736351 27 H 1.097393 1.994845 3.261487 4.680085 5.902698 28 H 1.099593 2.071118 2.585218 4.864356 6.577283 29 H 3.275676 2.028262 1.092031 6.912915 7.226443 30 H 2.680884 2.092907 1.095956 5.412192 5.982161 31 H 2.650014 2.088295 1.100623 6.380073 7.457982 16 17 18 19 20 16 H 0.000000 17 H 1.768624 0.000000 18 H 5.067159 4.309835 0.000000 19 H 5.469770 5.165915 1.762769 0.000000 20 H 4.604934 4.974789 3.061945 2.431043 0.000000 21 H 5.098524 5.004828 2.417901 2.740324 1.763013 22 H 3.056660 2.412539 4.707086 5.003960 5.529241 23 H 2.441503 2.741993 5.952739 6.101919 5.997897 24 H 3.972876 4.215696 5.103002 4.524781 4.978610 25 H 3.014187 3.983521 5.596745 5.080883 4.646180 26 H 3.136401 2.904370 3.035856 3.982467 3.036464 27 H 4.837445 5.363038 4.705162 4.988724 2.905898 28 H 4.445936 5.495153 5.982830 6.090860 3.806297 29 H 4.421654 4.835076 6.861652 7.767664 6.182841 30 H 2.760527 3.602801 6.070126 6.733539 5.155560 31 H 4.362307 5.353727 7.199376 7.718002 5.746430 21 22 23 24 25 21 H 0.000000 22 H 6.031108 0.000000 23 H 6.734994 1.756557 0.000000 24 H 6.096479 2.413856 2.743004 0.000000 25 H 5.920867 3.053570 2.425009 1.764154 0.000000 26 H 2.444474 4.652828 5.106376 5.476784 5.048851 27 H 2.543454 6.938098 7.040386 7.060631 6.233521 28 H 4.085722 7.059790 6.709045 7.057697 5.838977 29 H 5.725470 7.131619 6.756992 8.223170 7.165834 30 H 5.140221 5.676258 5.137246 6.570471 5.415414 31 H 5.727065 7.345128 6.720885 7.938243 6.616588 26 27 28 29 30 26 H 0.000000 27 H 2.723298 0.000000 28 H 3.574351 1.799370 0.000000 29 H 3.856290 4.015185 3.575080 0.000000 30 H 3.104994 3.685034 2.966264 1.785104 0.000000 31 H 4.235040 3.574077 2.390153 1.784632 1.783057 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 1.936446 0.186901 0.786756 2 6 0 1.973586 0.892286 -0.545703 3 6 0 0.865899 -0.106002 -0.253899 4 6 0 0.993629 -1.555609 -0.684730 5 6 0 1.338010 2.279459 -0.614513 6 6 0 -0.054683 2.117991 0.035951 7 6 0 2.437969 -1.945626 -0.296178 8 6 0 2.773354 -1.078825 0.943115 9 6 0 -0.448281 0.641416 -0.211870 10 8 0 -1.294465 0.097863 0.813008 11 6 0 -2.647249 0.464334 0.706621 12 8 0 -3.309868 -0.098154 -0.397845 13 6 0 -3.456283 -1.509016 -0.312763 14 1 0 1.715878 0.763188 1.682073 15 1 0 2.774290 0.663062 -1.245531 16 1 0 0.265502 -2.153423 -0.121995 17 1 0 0.791807 -1.711631 -1.751675 18 1 0 1.234888 2.574506 -1.665721 19 1 0 1.936618 3.054817 -0.121625 20 1 0 -0.002522 2.273093 1.118785 21 1 0 -0.784058 2.830220 -0.360075 22 1 0 3.119857 -1.703869 -1.118853 23 1 0 2.549368 -3.016220 -0.100144 24 1 0 3.848398 -0.881134 1.030341 25 1 0 2.464790 -1.593123 1.861568 26 1 0 -0.959222 0.533613 -1.178833 27 1 0 -2.766145 1.548772 0.587756 28 1 0 -3.107916 0.137139 1.649931 29 1 0 -4.010284 -1.824687 -1.199310 30 1 0 -2.486657 -2.019325 -0.289766 31 1 0 -4.024305 -1.796531 0.585044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2789656 0.5493855 0.4363338 ********************************************************************** 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 -- -19.14956 -19.14465 -10.27163 -10.22774 -10.22372 Alpha occ. eigenvalues -- -10.18274 -10.18257 -10.18233 -10.17962 -10.17772 Alpha occ. eigenvalues -- -10.17771 -10.17736 -10.17642 -1.05823 -1.00006 Alpha occ. eigenvalues -- -0.88790 -0.79379 -0.73687 -0.72085 -0.70281 Alpha occ. eigenvalues -- -0.68183 -0.62851 -0.59558 -0.58615 -0.53782 Alpha occ. eigenvalues -- -0.52790 -0.50128 -0.49726 -0.48484 -0.47303 Alpha occ. eigenvalues -- -0.45169 -0.43359 -0.42610 -0.42276 -0.41410 Alpha occ. eigenvalues -- -0.40319 -0.39025 -0.37084 -0.35961 -0.35336 Alpha occ. eigenvalues -- -0.33705 -0.33502 -0.32805 -0.32578 -0.32122 Alpha occ. eigenvalues -- -0.29321 -0.27296 -0.26219 -0.25909 -0.24643 Alpha virt. eigenvalues -- 0.08702 0.09949 0.10223 0.10860 0.11604 Alpha virt. eigenvalues -- 0.12586 0.12898 0.13606 0.15007 0.15916 Alpha virt. eigenvalues -- 0.16250 0.16404 0.16685 0.17373 0.18132 Alpha virt. eigenvalues -- 0.18539 0.19138 0.19268 0.20963 0.21694 Alpha virt. eigenvalues -- 0.22146 0.22802 0.23958 0.24910 0.25045 Alpha virt. eigenvalues -- 0.25673 0.27646 0.28900 0.30042 0.31583 Alpha virt. eigenvalues -- 0.31875 0.34380 0.35230 0.49962 0.50482 Alpha virt. eigenvalues -- 0.51798 0.52034 0.53232 0.54232 0.54582 Alpha virt. eigenvalues -- 0.55167 0.56065 0.57179 0.58464 0.59998 Alpha virt. eigenvalues -- 0.60182 0.62669 0.63724 0.65099 0.66604 Alpha virt. eigenvalues -- 0.66974 0.67944 0.68637 0.70207 0.72203 Alpha virt. eigenvalues -- 0.72724 0.74768 0.76707 0.78754 0.79230 Alpha virt. eigenvalues -- 0.80612 0.81318 0.81714 0.83089 0.83616 Alpha virt. eigenvalues -- 0.83931 0.85223 0.85474 0.86587 0.88019 Alpha virt. eigenvalues -- 0.88224 0.88889 0.89586 0.89791 0.91064 Alpha virt. eigenvalues -- 0.91598 0.92848 0.93043 0.94807 0.95692 Alpha virt. eigenvalues -- 0.96743 0.98780 1.01274 1.04524 1.06090 Alpha virt. eigenvalues -- 1.07420 1.12521 1.13738 1.16894 1.19353 Alpha virt. eigenvalues -- 1.21747 1.25122 1.27058 1.28177 1.32174 Alpha virt. eigenvalues -- 1.34646 1.37549 1.40367 1.41658 1.46088 Alpha virt. eigenvalues -- 1.48232 1.50734 1.55097 1.57378 1.59017 Alpha virt. eigenvalues -- 1.60399 1.62315 1.65252 1.66507 1.67438 Alpha virt. eigenvalues -- 1.70991 1.72856 1.73604 1.75248 1.75795 Alpha virt. eigenvalues -- 1.76721 1.78382 1.80285 1.80837 1.83640 Alpha virt. eigenvalues -- 1.84107 1.86690 1.89511 1.89933 1.90743 Alpha virt. eigenvalues -- 1.91907 1.94416 1.95738 1.97100 1.97275 Alpha virt. eigenvalues -- 1.97987 1.99553 2.00487 2.01404 2.02357 Alpha virt. eigenvalues -- 2.03744 2.05234 2.06786 2.08053 2.09453 Alpha virt. eigenvalues -- 2.09513 2.10396 2.11981 2.12529 2.14562 Alpha virt. eigenvalues -- 2.15703 2.18807 2.21417 2.22651 2.23166 Alpha virt. eigenvalues -- 2.23771 2.24684 2.27591 2.29763 2.31110 Alpha virt. eigenvalues -- 2.31723 2.35122 2.36257 2.38614 2.39716 Alpha virt. eigenvalues -- 2.41760 2.43106 2.44737 2.45866 2.47495 Alpha virt. eigenvalues -- 2.49538 2.50249 2.51461 2.53345 2.53677 Alpha virt. eigenvalues -- 2.55155 2.56516 2.59156 2.59881 2.61387 Alpha virt. eigenvalues -- 2.62213 2.62435 2.66820 2.67385 2.69743 Alpha virt. eigenvalues -- 2.71213 2.71489 2.73496 2.74095 2.75219 Alpha virt. eigenvalues -- 2.78085 2.79135 2.81447 2.81769 2.83244 Alpha virt. eigenvalues -- 2.85035 2.85695 2.87201 2.88029 2.89887 Alpha virt. eigenvalues -- 2.91671 2.92697 2.97886 2.98439 3.00152 Alpha virt. eigenvalues -- 3.01898 3.02517 3.08189 3.13559 3.18238 Alpha virt. eigenvalues -- 3.23797 3.25144 3.30833 3.31173 3.31556 Alpha virt. eigenvalues -- 3.32385 3.39596 3.41328 3.42641 3.43529 Alpha virt. eigenvalues -- 3.43991 3.47499 3.49416 3.50029 3.51234 Alpha virt. eigenvalues -- 3.52413 3.54684 3.93679 4.03714 4.36090 Alpha virt. eigenvalues -- 4.40900 4.44560 4.44810 4.48883 4.50846 Alpha virt. eigenvalues -- 4.53839 4.66579 4.75796 4.76964 4.85285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081638 0.223494 0.284688 -0.049439 -0.028764 -0.005297 2 C 0.223494 5.098512 0.279618 -0.048080 0.380348 -0.057695 3 C 0.284688 0.279618 5.000474 0.401368 -0.036986 -0.045412 4 C -0.049439 -0.048080 0.401368 4.936797 0.003914 0.006270 5 C -0.028764 0.380348 -0.036986 0.003914 4.909853 0.341583 6 C -0.005297 -0.057695 -0.045412 0.006270 0.341583 5.098877 7 C -0.065382 0.005331 -0.046368 0.351933 -0.000393 -0.000310 8 C 0.391461 -0.034680 -0.037636 -0.070452 0.002604 -0.000332 9 C -0.041931 -0.032125 0.403221 -0.036248 -0.060329 0.332268 10 O -0.000746 0.003463 -0.044990 -0.000697 0.003133 -0.046591 11 C 0.000075 -0.000197 0.004258 0.000092 0.000183 -0.006213 12 O -0.000002 0.000001 -0.000138 0.000031 0.000002 -0.000471 13 C -0.000001 0.000000 -0.000101 -0.000195 0.000000 0.000056 14 H 0.384232 -0.029512 -0.030301 0.002827 -0.005527 -0.001237 15 H -0.027748 0.377777 -0.028406 -0.003682 -0.035518 0.005153 16 H -0.006146 0.007224 -0.036412 0.370436 -0.000150 0.000049 17 H 0.007656 -0.006706 -0.036312 0.374565 0.000069 0.000034 18 H 0.005488 -0.035357 -0.004627 0.000057 0.377848 -0.032025 19 H -0.008617 -0.032071 0.004437 -0.000128 0.373303 -0.030880 20 H 0.006290 -0.003575 -0.010093 -0.000142 -0.025725 0.365995 21 H -0.000025 0.004571 0.005164 -0.000123 -0.028469 0.372721 22 H -0.004740 0.005889 -0.004898 -0.034311 -0.000011 -0.000001 23 H 0.005120 -0.000158 0.004208 -0.028274 0.000002 0.000003 24 H -0.033065 -0.007910 0.004708 0.005503 0.000108 0.000021 25 H -0.035846 0.005840 -0.004387 0.000804 -0.000124 0.000027 26 H 0.007483 -0.002086 -0.048522 -0.007358 0.003907 -0.056479 27 H -0.000020 0.000032 -0.000045 0.000000 -0.000276 0.006743 28 H -0.000010 0.000006 -0.000332 0.000009 0.000000 -0.000110 29 H 0.000000 0.000000 -0.000003 0.000003 0.000000 0.000001 30 H 0.000003 0.000005 -0.000081 0.000410 -0.000001 0.000032 31 H 0.000000 0.000000 -0.000004 0.000004 0.000000 -0.000001 7 8 9 10 11 12 1 C -0.065382 0.391461 -0.041931 -0.000746 0.000075 -0.000002 2 C 0.005331 -0.034680 -0.032125 0.003463 -0.000197 0.000001 3 C -0.046368 -0.037636 0.403221 -0.044990 0.004258 -0.000138 4 C 0.351933 -0.070452 -0.036248 -0.000697 0.000092 0.000031 5 C -0.000393 0.002604 -0.060329 0.003133 0.000183 0.000002 6 C -0.000310 -0.000332 0.332268 -0.046591 -0.006213 -0.000471 7 C 4.973706 0.366678 0.005050 0.000028 0.000000 0.000000 8 C 0.366678 4.896478 0.003850 -0.000104 0.000005 0.000000 9 C 0.005050 0.003850 4.743067 0.207901 -0.019864 -0.005088 10 O 0.000028 -0.000104 0.207901 8.311016 0.242407 -0.057661 11 C 0.000000 0.000005 -0.019864 0.242407 4.539102 0.249813 12 O 0.000000 0.000000 -0.005088 -0.057661 0.249813 8.221954 13 C 0.000004 0.000000 -0.000252 -0.000257 -0.035799 0.246842 14 H 0.005094 -0.034905 -0.003986 0.001020 -0.000071 0.000000 15 H -0.001392 -0.005026 0.001733 -0.000044 0.000002 0.000000 16 H -0.030015 -0.000850 -0.006054 0.005661 -0.000256 -0.000016 17 H -0.034297 0.005123 -0.001275 -0.000146 0.000006 -0.000004 18 H 0.000027 -0.000125 -0.000251 -0.000058 0.000002 0.000000 19 H 0.000023 0.000108 0.004858 -0.000039 -0.000005 0.000000 20 H 0.000006 -0.000033 -0.030209 0.002253 0.000466 0.000050 21 H 0.000003 0.000002 -0.025455 0.001277 -0.000003 0.000101 22 H 0.383372 -0.034565 -0.000094 -0.000001 0.000000 0.000000 23 H 0.377910 -0.029429 -0.000117 0.000001 0.000000 0.000000 24 H -0.034315 0.375687 -0.000153 -0.000001 0.000000 0.000000 25 H -0.032154 0.377325 0.000027 0.000020 0.000000 0.000000 26 H -0.000146 -0.000145 0.367400 -0.046063 -0.007140 0.015190 27 H 0.000000 0.000000 -0.008703 -0.039001 0.381060 -0.048606 28 H 0.000000 0.000000 0.006261 -0.048006 0.378825 -0.039591 29 H 0.000000 0.000000 -0.000029 0.000036 0.005011 -0.032702 30 H -0.000010 0.000001 0.000053 0.010164 -0.006588 -0.037311 31 H 0.000000 0.000000 0.000124 -0.001068 -0.008110 -0.037632 13 14 15 16 17 18 1 C -0.000001 0.384232 -0.027748 -0.006146 0.007656 0.005488 2 C 0.000000 -0.029512 0.377777 0.007224 -0.006706 -0.035357 3 C -0.000101 -0.030301 -0.028406 -0.036412 -0.036312 -0.004627 4 C -0.000195 0.002827 -0.003682 0.370436 0.374565 0.000057 5 C 0.000000 -0.005527 -0.035518 -0.000150 0.000069 0.377848 6 C 0.000056 -0.001237 0.005153 0.000049 0.000034 -0.032025 7 C 0.000004 0.005094 -0.001392 -0.030015 -0.034297 0.000027 8 C 0.000000 -0.034905 -0.005026 -0.000850 0.005123 -0.000125 9 C -0.000252 -0.003986 0.001733 -0.006054 -0.001275 -0.000251 10 O -0.000257 0.001020 -0.000044 0.005661 -0.000146 -0.000058 11 C -0.035799 -0.000071 0.000002 -0.000256 0.000006 0.000002 12 O 0.246842 0.000000 0.000000 -0.000016 -0.000004 0.000000 13 C 4.729667 0.000000 0.000000 -0.000316 0.000002 0.000000 14 H 0.000000 0.622999 0.001953 0.000311 -0.000127 0.000085 15 H 0.000000 0.001953 0.633197 -0.000007 0.001565 -0.004774 16 H -0.000316 0.000311 -0.000007 0.631290 -0.042090 -0.000003 17 H 0.000002 -0.000127 0.001565 -0.042090 0.646797 -0.000021 18 H 0.000000 0.000085 -0.004774 -0.000003 -0.000021 0.638507 19 H 0.000000 0.002380 0.000849 0.000006 -0.000006 -0.040738 20 H 0.000000 0.002501 -0.000133 0.000004 0.000001 0.004915 21 H -0.000006 -0.000130 -0.000101 -0.000002 0.000003 -0.008302 22 H 0.000000 -0.000106 0.001967 0.005087 -0.007888 -0.000002 23 H 0.000000 -0.000112 -0.000122 -0.007424 0.002131 0.000000 24 H 0.000000 0.001075 0.002171 -0.000214 -0.000081 -0.000005 25 H 0.000000 -0.004699 0.000047 0.001647 -0.000228 0.000003 26 H -0.000378 0.000059 0.000120 -0.000324 0.003071 0.001119 27 H 0.007358 0.000003 0.000000 0.000019 0.000000 0.000004 28 H -0.010570 0.000007 0.000000 0.000007 -0.000001 0.000000 29 H 0.393949 0.000000 0.000000 0.000000 -0.000001 0.000000 30 H 0.377021 0.000000 0.000000 0.002340 0.000081 0.000000 31 H 0.369483 0.000000 0.000000 0.000005 0.000000 0.000000 19 20 21 22 23 24 1 C -0.008617 0.006290 -0.000025 -0.004740 0.005120 -0.033065 2 C -0.032071 -0.003575 0.004571 0.005889 -0.000158 -0.007910 3 C 0.004437 -0.010093 0.005164 -0.004898 0.004208 0.004708 4 C -0.000128 -0.000142 -0.000123 -0.034311 -0.028274 0.005503 5 C 0.373303 -0.025725 -0.028469 -0.000011 0.000002 0.000108 6 C -0.030880 0.365995 0.372721 -0.000001 0.000003 0.000021 7 C 0.000023 0.000006 0.000003 0.383372 0.377910 -0.034315 8 C 0.000108 -0.000033 0.000002 -0.034565 -0.029429 0.375687 9 C 0.004858 -0.030209 -0.025455 -0.000094 -0.000117 -0.000153 10 O -0.000039 0.002253 0.001277 -0.000001 0.000001 -0.000001 11 C -0.000005 0.000466 -0.000003 0.000000 0.000000 0.000000 12 O 0.000000 0.000050 0.000101 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 -0.000006 0.000000 0.000000 0.000000 14 H 0.002380 0.002501 -0.000130 -0.000106 -0.000112 0.001075 15 H 0.000849 -0.000133 -0.000101 0.001967 -0.000122 0.002171 16 H 0.000006 0.000004 -0.000002 0.005087 -0.007424 -0.000214 17 H -0.000006 0.000001 0.000003 -0.007888 0.002131 -0.000081 18 H -0.040738 0.004915 -0.008302 -0.000002 0.000000 -0.000005 19 H 0.637479 -0.008315 0.002210 0.000001 0.000000 -0.000015 20 H -0.008315 0.613950 -0.036571 0.000000 0.000000 0.000001 21 H 0.002210 -0.036571 0.622285 0.000000 0.000000 0.000000 22 H 0.000001 0.000000 0.000000 0.629675 -0.037705 -0.008095 23 H 0.000000 0.000000 0.000000 -0.037705 0.626486 0.002322 24 H -0.000015 0.000001 0.000000 -0.008095 0.002322 0.641786 25 H -0.000005 0.000002 0.000000 0.005230 -0.008221 -0.041014 26 H -0.000287 0.006268 -0.006656 0.000000 0.000000 0.000004 27 H 0.000010 0.000385 0.000513 0.000000 0.000000 0.000000 28 H 0.000000 -0.000139 0.000011 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 -0.000001 -0.000003 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.035846 0.007483 -0.000020 -0.000010 0.000000 0.000003 2 C 0.005840 -0.002086 0.000032 0.000006 0.000000 0.000005 3 C -0.004387 -0.048522 -0.000045 -0.000332 -0.000003 -0.000081 4 C 0.000804 -0.007358 0.000000 0.000009 0.000003 0.000410 5 C -0.000124 0.003907 -0.000276 0.000000 0.000000 -0.000001 6 C 0.000027 -0.056479 0.006743 -0.000110 0.000001 0.000032 7 C -0.032154 -0.000146 0.000000 0.000000 0.000000 -0.000010 8 C 0.377325 -0.000145 0.000000 0.000000 0.000000 0.000001 9 C 0.000027 0.367400 -0.008703 0.006261 -0.000029 0.000053 10 O 0.000020 -0.046063 -0.039001 -0.048006 0.000036 0.010164 11 C 0.000000 -0.007140 0.381060 0.378825 0.005011 -0.006588 12 O 0.000000 0.015190 -0.048606 -0.039591 -0.032702 -0.037311 13 C 0.000000 -0.000378 0.007358 -0.010570 0.393949 0.377021 14 H -0.004699 0.000059 0.000003 0.000007 0.000000 0.000000 15 H 0.000047 0.000120 0.000000 0.000000 0.000000 0.000000 16 H 0.001647 -0.000324 0.000019 0.000007 0.000000 0.002340 17 H -0.000228 0.003071 0.000000 -0.000001 -0.000001 0.000081 18 H 0.000003 0.001119 0.000004 0.000000 0.000000 0.000000 19 H -0.000005 -0.000287 0.000010 0.000000 0.000000 0.000000 20 H 0.000002 0.006268 0.000385 -0.000139 0.000000 -0.000001 21 H 0.000000 -0.006656 0.000513 0.000011 0.000000 -0.000003 22 H 0.005230 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.008221 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.041014 0.000004 0.000000 0.000000 0.000000 0.000000 25 H 0.636335 -0.000003 0.000000 0.000000 0.000000 0.000000 26 H -0.000003 0.679992 -0.001303 0.000494 -0.000028 -0.001056 27 H 0.000000 -0.001303 0.658960 -0.046440 -0.000246 0.000096 28 H 0.000000 0.000494 -0.046440 0.662867 -0.000107 -0.001362 29 H 0.000000 -0.000028 -0.000246 -0.000107 0.590407 -0.035822 30 H 0.000000 -0.001056 0.000096 -0.001362 -0.035822 0.625889 31 H 0.000000 0.000122 -0.000096 0.013334 -0.034351 -0.047969 31 1 C 0.000000 2 C 0.000000 3 C -0.000004 4 C 0.000004 5 C 0.000000 6 C -0.000001 7 C 0.000000 8 C 0.000000 9 C 0.000124 10 O -0.001068 11 C -0.008110 12 O -0.037632 13 C 0.369483 14 H 0.000000 15 H 0.000000 16 H 0.000005 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 0.000122 27 H -0.000096 28 H 0.013334 29 H -0.034351 30 H -0.047969 31 H 0.654641 Mulliken atomic charges: 1 1 C -0.089847 2 C -0.101961 3 C 0.023911 4 C -0.175895 5 C -0.174583 6 C -0.246778 7 C -0.224385 8 C -0.171039 9 C 0.196348 10 O -0.502904 11 C 0.282941 12 O -0.474762 13 C -0.076508 14 H 0.086168 15 H 0.080420 16 H 0.106194 17 H 0.088079 18 H 0.098235 19 H 0.095444 20 H 0.111850 21 H 0.096987 22 H 0.101197 23 H 0.093380 24 H 0.091483 25 H 0.099375 26 H 0.092743 27 H 0.089551 28 H 0.084848 29 H 0.113882 30 H 0.114107 31 H 0.091519 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003679 2 C -0.021541 3 C 0.023911 4 C 0.018377 5 C 0.019096 6 C -0.037941 7 C -0.029807 8 C 0.019818 9 C 0.289091 10 O -0.502904 11 C 0.457340 12 O -0.474762 13 C 0.243000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2738.9638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2229 Y= -0.2274 Z= -0.0475 Tot= 0.3220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.2866 YY= -75.6867 ZZ= -79.4491 XY= 1.9280 XZ= -2.5692 YZ= 0.8651 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1458 YY= 2.4541 ZZ= -1.3083 XY= 1.9280 XZ= -2.5692 YZ= 0.8651 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.5285 YYY= -1.8175 ZZZ= 1.5079 XYY= -15.7620 XXY= -13.6055 XXZ= 8.6996 XZZ= -7.1110 YZZ= 0.2838 YYZ= 0.5669 XYZ= -3.6762 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2331.0030 YYYY= -1005.2390 ZZZZ= -311.0488 XXXY= 48.4023 XXXZ= -39.0914 YYYX= 6.0915 YYYZ= -0.6876 ZZZX= 0.3033 ZZZY= 2.1962 XXYY= -526.7290 XXZZ= -426.1125 YYZZ= -218.3823 XXYZ= 12.0969 YYXZ= 6.4095 ZZXY= 5.3535 N-N= 8.677628905738D+02 E-N=-3.084981706919D+03 KE= 5.750081285172D+02 1\1\GINC-CH-135-19\FOpt\RB3LYP\6-31G(d,p)\C11H18O2\CONDOR_JOB\26-Jan-2 010\0\\# b3lyp/6-31G(d,p) opt freq\\Geometry optimization and vibratio nal frequencies for MOMOendo\\0,1\C,7.5877781327,-5.3503132724,3.04590 47565\C,7.9277585726,-4.1747652889,2.1644897485\C,6.509430351,-4.71962 86256,2.1774417986\C,6.059888415,-5.7394541792,1.1473160902\C,7.896229 2388,-2.7910380997,2.8104360672\C,6.5413788019,-2.7221280011,3.5509756 542\C,7.2230327842,-6.755208096,1.0798996218\C,7.8505487761,-6.7487705 434,2.4961827425\C,5.5991371809,-3.6610139055,2.7589652842\O,4.5869074 864,-4.2717426369,3.573983222\C,3.4929336411,-3.4388373442,3.865756932 5\O,2.6832247613,-3.1436404663,2.7555627058\C,1.9873982361,-4.27264734 57,2.2452895729\H,7.5965381838,-5.2194959222,4.1253299418\H,8.58528334 49,-4.3240351004,1.3107864691\H,5.1434949603,-6.2223195752,1.509648576 8\H,5.8336003956,-5.2984197077,0.168680383\H,7.9391865427,-2.027632450 8,2.0242484981\H,8.7435975407,-2.6072817025,3.4817410201\H,6.629646417 7,-3.1174099756,4.5684566792\H,6.1623553129,-1.6993637489,3.630908143\ H,7.9607927057,-6.4234418498,0.341080241\H,6.8966481391,-7.7529634723, 0.7717319694\H,8.9138607481,-7.0160788747,2.4781679266\H,7.3453825539, -7.4799617638,3.1391732207\H,5.1063485749,-3.1160459235,1.9417331671\H ,3.8164241972,-2.4629563325,4.2495293341\H,2.9219340911,-3.9753298378, 4.6372750887\H,1.3710460381,-3.9177596886,1.4166180887\H,2.6743023836, -5.0454389542,1.881868217\H,1.3345114917,-4.7172773147,3.0117188385\\V ersion=EM64L-G09RevA.02\State=1-A\HF=-580.4365172\RMSD=3.003e-09\RMSF= 6.037e-06\Dipole=0.0453432,-0.0953368,-0.0700012\Quadrupole=0.6718318, -1.0792978,0.407466,2.3898829,-0.4036562,1.3608363\PG=C01 [X(C11H18O2) ]\\@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 2 hours 9 minutes 58.5 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 26 23:54:09 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 MOMOendo -------------------------------------------------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,7.5877781327,-5.3503132724,3.0459047565 C,0,7.9277585726,-4.1747652889,2.1644897485 C,0,6.509430351,-4.7196286256,2.1774417986 C,0,6.059888415,-5.7394541792,1.1473160902 C,0,7.8962292388,-2.7910380997,2.8104360672 C,0,6.5413788019,-2.7221280011,3.5509756542 C,0,7.2230327842,-6.755208096,1.0798996218 C,0,7.8505487761,-6.7487705434,2.4961827425 C,0,5.5991371809,-3.6610139055,2.7589652842 O,0,4.5869074864,-4.2717426369,3.573983222 C,0,3.4929336411,-3.4388373442,3.8657569325 O,0,2.6832247613,-3.1436404663,2.7555627058 C,0,1.9873982361,-4.2726473457,2.2452895729 H,0,7.5965381838,-5.2194959222,4.1253299418 H,0,8.5852833449,-4.3240351004,1.3107864691 H,0,5.1434949603,-6.2223195752,1.5096485768 H,0,5.8336003956,-5.2984197077,0.168680383 H,0,7.9391865427,-2.0276324508,2.0242484981 H,0,8.7435975407,-2.6072817025,3.4817410201 H,0,6.6296464177,-3.1174099756,4.5684566792 H,0,6.1623553129,-1.6993637489,3.630908143 H,0,7.9607927057,-6.4234418498,0.341080241 H,0,6.8966481391,-7.7529634723,0.7717319694 H,0,8.9138607481,-7.0160788747,2.4781679266 H,0,7.3453825539,-7.4799617638,3.1391732207 H,0,5.1063485749,-3.1160459235,1.9417331671 H,0,3.8164241972,-2.4629563325,4.2495293341 H,0,2.9219340911,-3.9753298378,4.6372750887 H,0,1.3710460381,-3.9177596886,1.4166180887 H,0,2.6743023836,-5.0454389542,1.881868217 H,0,1.3345114917,-4.7172773147,3.0117188385 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5081 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5215 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.5254 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0874 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5194 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.5274 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5177 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5124 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.5457 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0974 calculate D2E/DX2 analytically ! ! R12 R(4,17) 1.097 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5456 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.0967 calculate D2E/DX2 analytically ! ! R15 R(5,19) 1.0966 calculate D2E/DX2 analytically ! ! R16 R(6,9) 1.5481 calculate D2E/DX2 analytically ! ! R17 R(6,20) 1.0951 calculate D2E/DX2 analytically ! ! R18 R(6,21) 1.0937 calculate D2E/DX2 analytically ! ! R19 R(7,8) 1.5491 calculate D2E/DX2 analytically ! ! R20 R(7,22) 1.0955 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) 1.0969 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.4359 calculate D2E/DX2 analytically ! ! R25 R(9,26) 1.099 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.4056 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.4055 calculate D2E/DX2 analytically ! ! R28 R(11,27) 1.0974 calculate D2E/DX2 analytically ! ! R29 R(11,28) 1.0996 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.421 calculate D2E/DX2 analytically ! ! R31 R(13,29) 1.092 calculate D2E/DX2 analytically ! ! R32 R(13,30) 1.096 calculate D2E/DX2 analytically ! ! R33 R(13,31) 1.1006 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 117.72 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 118.9858 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 107.2422 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 121.4991 calculate D2E/DX2 analytically ! ! A5 A(8,1,14) 117.817 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 117.0227 calculate D2E/DX2 analytically ! ! A7 A(1,2,15) 119.2062 calculate D2E/DX2 analytically ! ! A8 A(3,2,5) 107.5772 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 121.4454 calculate D2E/DX2 analytically ! ! A10 A(5,2,15) 117.9476 calculate D2E/DX2 analytically ! ! A11 A(1,3,4) 108.5923 calculate D2E/DX2 analytically ! ! A12 A(1,3,9) 119.8185 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.7755 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 108.3066 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 123.5758 calculate D2E/DX2 analytically ! ! A16 A(3,4,7) 104.3765 calculate D2E/DX2 analytically ! ! A17 A(3,4,16) 108.5979 calculate D2E/DX2 analytically ! ! A18 A(3,4,17) 113.3571 calculate D2E/DX2 analytically ! ! A19 A(7,4,16) 110.7103 calculate D2E/DX2 analytically ! ! A20 A(7,4,17) 112.3651 calculate D2E/DX2 analytically ! ! A21 A(16,4,17) 107.4094 calculate D2E/DX2 analytically ! ! A22 A(2,5,6) 105.1364 calculate D2E/DX2 analytically ! ! A23 A(2,5,18) 109.0653 calculate D2E/DX2 analytically ! ! A24 A(2,5,19) 113.251 calculate D2E/DX2 analytically ! ! A25 A(6,5,18) 110.2907 calculate D2E/DX2 analytically ! ! A26 A(6,5,19) 112.1233 calculate D2E/DX2 analytically ! ! A27 A(18,5,19) 106.9745 calculate D2E/DX2 analytically ! ! A28 A(5,6,9) 105.1515 calculate D2E/DX2 analytically ! ! A29 A(5,6,20) 111.0031 calculate D2E/DX2 analytically ! ! A30 A(5,6,21) 112.3655 calculate D2E/DX2 analytically ! ! A31 A(9,6,20) 107.787 calculate D2E/DX2 analytically ! ! A32 A(9,6,21) 113.1799 calculate D2E/DX2 analytically ! ! A33 A(20,6,21) 107.312 calculate D2E/DX2 analytically ! ! A34 A(4,7,8) 105.2019 calculate D2E/DX2 analytically ! ! A35 A(4,7,22) 109.7038 calculate D2E/DX2 analytically ! ! A36 A(4,7,23) 112.7735 calculate D2E/DX2 analytically ! ! A37 A(8,7,22) 110.0304 calculate D2E/DX2 analytically ! ! A38 A(8,7,23) 112.4673 calculate D2E/DX2 analytically ! ! A39 A(22,7,23) 106.6851 calculate D2E/DX2 analytically ! ! A40 A(1,8,7) 105.2782 calculate D2E/DX2 analytically ! ! A41 A(1,8,24) 113.356 calculate D2E/DX2 analytically ! ! A42 A(1,8,25) 108.6946 calculate D2E/DX2 analytically ! ! A43 A(7,8,24) 112.1342 calculate D2E/DX2 analytically ! ! A44 A(7,8,25) 110.2791 calculate D2E/DX2 analytically ! ! A45 A(24,8,25) 107.0798 calculate D2E/DX2 analytically ! ! A46 A(3,9,6) 104.7664 calculate D2E/DX2 analytically ! ! A47 A(3,9,10) 110.1707 calculate D2E/DX2 analytically ! ! A48 A(3,9,26) 109.3331 calculate D2E/DX2 analytically ! ! A49 A(6,9,10) 113.3672 calculate D2E/DX2 analytically ! ! A50 A(6,9,26) 110.6481 calculate D2E/DX2 analytically ! ! A51 A(10,9,26) 108.4756 calculate D2E/DX2 analytically ! ! A52 A(9,10,11) 114.4845 calculate D2E/DX2 analytically ! ! A53 A(10,11,12) 114.135 calculate D2E/DX2 analytically ! ! A54 A(10,11,27) 111.7231 calculate D2E/DX2 analytically ! ! A55 A(10,11,28) 105.1113 calculate D2E/DX2 analytically ! ! A56 A(12,11,27) 105.0282 calculate D2E/DX2 analytically ! ! A57 A(12,11,28) 110.9496 calculate D2E/DX2 analytically ! ! A58 A(27,11,28) 109.9731 calculate D2E/DX2 analytically ! ! A59 A(11,12,13) 113.5089 calculate D2E/DX2 analytically ! ! A60 A(12,13,29) 106.8981 calculate D2E/DX2 analytically ! ! A61 A(12,13,30) 111.8642 calculate D2E/DX2 analytically ! ! A62 A(12,13,31) 111.1853 calculate D2E/DX2 analytically ! ! A63 A(29,13,30) 109.346 calculate D2E/DX2 analytically ! ! A64 A(29,13,31) 108.9596 calculate D2E/DX2 analytically ! ! A65 A(30,13,31) 108.5329 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,5) -169.4092 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,15) -16.8061 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,5) -16.0633 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,15) 136.5397 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,4) 2.8111 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,9) 152.7311 calculate D2E/DX2 analytically ! ! D7 D(14,1,3,4) -136.9385 calculate D2E/DX2 analytically ! ! D8 D(14,1,3,9) 12.9815 calculate D2E/DX2 analytically ! ! D9 D(2,1,8,7) -48.8116 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,24) 74.1039 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,25) -166.9585 calculate D2E/DX2 analytically ! ! D12 D(3,1,8,7) 16.056 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,24) 138.9714 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,25) -102.091 calculate D2E/DX2 analytically ! ! D15 D(14,1,8,7) 157.5276 calculate D2E/DX2 analytically ! ! D16 D(14,1,8,24) -79.557 calculate D2E/DX2 analytically ! ! D17 D(14,1,8,25) 39.3806 calculate D2E/DX2 analytically ! ! D18 D(5,2,3,4) 153.8427 calculate D2E/DX2 analytically ! ! D19 D(5,2,3,9) 2.7939 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,4) 13.4928 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,9) -137.556 calculate D2E/DX2 analytically ! ! D22 D(1,2,5,6) -49.2313 calculate D2E/DX2 analytically ! ! D23 D(1,2,5,18) -167.4984 calculate D2E/DX2 analytically ! ! D24 D(1,2,5,19) 73.5099 calculate D2E/DX2 analytically ! ! D25 D(3,2,5,6) 15.8561 calculate D2E/DX2 analytically ! ! D26 D(3,2,5,18) -102.4109 calculate D2E/DX2 analytically ! ! D27 D(3,2,5,19) 138.5973 calculate D2E/DX2 analytically ! ! D28 D(15,2,5,6) 157.813 calculate D2E/DX2 analytically ! ! D29 D(15,2,5,18) 39.5459 calculate D2E/DX2 analytically ! ! D30 D(15,2,5,19) -79.4458 calculate D2E/DX2 analytically ! ! D31 D(1,3,4,7) -20.495 calculate D2E/DX2 analytically ! ! D32 D(1,3,4,16) 97.6328 calculate D2E/DX2 analytically ! ! D33 D(1,3,4,17) -143.0808 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,7) 44.4437 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,16) 162.5715 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,17) -78.1421 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,7) -169.033 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,16) -50.9052 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,17) 68.3812 calculate D2E/DX2 analytically ! ! D40 D(1,3,9,6) 44.4641 calculate D2E/DX2 analytically ! ! D41 D(1,3,9,10) -77.7982 calculate D2E/DX2 analytically ! ! D42 D(1,3,9,26) 163.0803 calculate D2E/DX2 analytically ! ! D43 D(2,3,9,6) -20.245 calculate D2E/DX2 analytically ! ! D44 D(2,3,9,10) -142.5072 calculate D2E/DX2 analytically ! ! D45 D(2,3,9,26) 98.3713 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,6) -170.2989 calculate D2E/DX2 analytically ! ! D47 D(4,3,9,10) 67.4389 calculate D2E/DX2 analytically ! ! D48 D(4,3,9,26) -51.6826 calculate D2E/DX2 analytically ! ! D49 D(3,4,7,8) 30.1337 calculate D2E/DX2 analytically ! ! D50 D(3,4,7,22) -88.1819 calculate D2E/DX2 analytically ! ! D51 D(3,4,7,23) 153.0609 calculate D2E/DX2 analytically ! ! D52 D(16,4,7,8) -86.5386 calculate D2E/DX2 analytically ! ! D53 D(16,4,7,22) 155.1459 calculate D2E/DX2 analytically ! ! D54 D(16,4,7,23) 36.3886 calculate D2E/DX2 analytically ! ! D55 D(17,4,7,8) 153.3657 calculate D2E/DX2 analytically ! ! D56 D(17,4,7,22) 35.0502 calculate D2E/DX2 analytically ! ! D57 D(17,4,7,23) -83.7071 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,9) -28.1582 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,20) 88.1351 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,21) -151.6891 calculate D2E/DX2 analytically ! ! D61 D(18,5,6,9) 89.2795 calculate D2E/DX2 analytically ! ! D62 D(18,5,6,20) -154.4272 calculate D2E/DX2 analytically ! ! D63 D(18,5,6,21) -34.2514 calculate D2E/DX2 analytically ! ! D64 D(19,5,6,9) -151.6225 calculate D2E/DX2 analytically ! ! D65 D(19,5,6,20) -35.3292 calculate D2E/DX2 analytically ! ! D66 D(19,5,6,21) 84.8466 calculate D2E/DX2 analytically ! ! D67 D(5,6,9,3) 29.8346 calculate D2E/DX2 analytically ! ! D68 D(5,6,9,10) 149.9895 calculate D2E/DX2 analytically ! ! D69 D(5,6,9,26) -87.8883 calculate D2E/DX2 analytically ! ! D70 D(20,6,9,3) -88.6446 calculate D2E/DX2 analytically ! ! D71 D(20,6,9,10) 31.5103 calculate D2E/DX2 analytically ! ! D72 D(20,6,9,26) 153.6325 calculate D2E/DX2 analytically ! ! D73 D(21,6,9,3) 152.8445 calculate D2E/DX2 analytically ! ! D74 D(21,6,9,10) -87.0006 calculate D2E/DX2 analytically ! ! D75 D(21,6,9,26) 35.1216 calculate D2E/DX2 analytically ! ! D76 D(4,7,8,1) -28.6549 calculate D2E/DX2 analytically ! ! D77 D(4,7,8,24) -152.3499 calculate D2E/DX2 analytically ! ! D78 D(4,7,8,25) 88.4201 calculate D2E/DX2 analytically ! ! D79 D(22,7,8,1) 89.4406 calculate D2E/DX2 analytically ! ! D80 D(22,7,8,24) -34.2545 calculate D2E/DX2 analytically ! ! D81 D(22,7,8,25) -153.4845 calculate D2E/DX2 analytically ! ! D82 D(23,7,8,1) -151.7783 calculate D2E/DX2 analytically ! ! D83 D(23,7,8,24) 84.5266 calculate D2E/DX2 analytically ! ! D84 D(23,7,8,25) -34.7034 calculate D2E/DX2 analytically ! ! D85 D(3,9,10,11) -163.7459 calculate D2E/DX2 analytically ! ! D86 D(6,9,10,11) 79.2208 calculate D2E/DX2 analytically ! ! D87 D(26,9,10,11) -44.1029 calculate D2E/DX2 analytically ! ! D88 D(9,10,11,12) 68.7492 calculate D2E/DX2 analytically ! ! D89 D(9,10,11,27) -50.2216 calculate D2E/DX2 analytically ! ! D90 D(9,10,11,28) -169.4601 calculate D2E/DX2 analytically ! ! D91 D(10,11,12,13) 66.9735 calculate D2E/DX2 analytically ! ! D92 D(27,11,12,13) -170.3272 calculate D2E/DX2 analytically ! ! D93 D(28,11,12,13) -51.544 calculate D2E/DX2 analytically ! ! D94 D(11,12,13,29) 178.0489 calculate D2E/DX2 analytically ! ! D95 D(11,12,13,30) -62.2843 calculate D2E/DX2 analytically ! ! D96 D(11,12,13,31) 59.2382 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 7.587778 -5.350313 3.045905 2 6 0 7.927759 -4.174765 2.164490 3 6 0 6.509430 -4.719629 2.177442 4 6 0 6.059888 -5.739454 1.147316 5 6 0 7.896229 -2.791038 2.810436 6 6 0 6.541379 -2.722128 3.550976 7 6 0 7.223033 -6.755208 1.079900 8 6 0 7.850549 -6.748771 2.496183 9 6 0 5.599137 -3.661014 2.758965 10 8 0 4.586907 -4.271743 3.573983 11 6 0 3.492934 -3.438837 3.865757 12 8 0 2.683225 -3.143640 2.755563 13 6 0 1.987398 -4.272647 2.245290 14 1 0 7.596538 -5.219496 4.125330 15 1 0 8.585283 -4.324035 1.310786 16 1 0 5.143495 -6.222320 1.509649 17 1 0 5.833600 -5.298420 0.168680 18 1 0 7.939187 -2.027632 2.024248 19 1 0 8.743598 -2.607282 3.481741 20 1 0 6.629646 -3.117410 4.568457 21 1 0 6.162355 -1.699364 3.630908 22 1 0 7.960793 -6.423442 0.341080 23 1 0 6.896648 -7.752963 0.771732 24 1 0 8.913861 -7.016079 2.478168 25 1 0 7.345383 -7.479962 3.139173 26 1 0 5.106349 -3.116046 1.941733 27 1 0 3.816424 -2.462956 4.249529 28 1 0 2.921934 -3.975330 4.637275 29 1 0 1.371046 -3.917760 1.416618 30 1 0 2.674302 -5.045439 1.881868 31 1 0 1.334511 -4.717277 3.011719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508109 0.000000 3 C 1.521455 1.519440 0.000000 4 C 2.467897 2.640423 1.517660 0.000000 5 C 2.588528 1.527397 2.458323 3.851139 0.000000 6 C 2.873570 2.440194 2.424381 3.887630 1.545564 7 C 2.443756 2.886461 2.420209 1.545706 4.377510 8 C 1.525426 2.596437 2.453082 2.458582 3.970452 9 C 2.625026 2.457604 1.512438 2.670135 2.456856 10 O 3.232245 3.627308 2.418062 3.195710 3.705010 11 C 4.592782 4.806618 3.686473 4.389990 4.574096 12 O 5.385940 5.377520 4.178255 4.552644 5.225204 13 C 5.759045 5.941716 4.544576 4.465674 6.117911 14 H 1.087359 2.246344 2.286031 3.391197 2.777799 15 H 2.249200 1.087856 2.284021 2.899613 2.252515 16 H 3.015791 3.517587 2.137711 1.097370 4.587296 17 H 3.370201 3.103442 2.197013 1.097017 4.185723 18 H 3.493920 2.151738 3.051969 4.251869 1.096688 19 H 3.008337 2.204030 3.339867 4.739445 1.096563 20 H 2.867410 2.929531 2.880713 4.347866 2.191207 21 H 3.962763 3.375595 3.369722 4.743528 2.207090 22 H 2.933738 2.895248 2.895109 2.175153 4.392749 23 H 3.379682 3.975735 3.365572 2.212566 5.456755 24 H 2.203542 3.023881 3.338474 3.397955 4.358549 25 H 2.145427 3.494781 3.040260 2.940979 4.732600 26 H 3.516907 3.021732 2.143752 2.902173 2.940019 27 H 4.899863 4.917393 4.079019 5.039077 4.338598 28 H 5.117923 5.586835 4.413036 5.013851 5.429871 29 H 6.584417 6.604229 5.255934 5.037493 6.766849 30 H 5.058673 5.332612 3.860275 3.533188 5.763079 31 H 6.285320 6.669559 5.241737 5.181701 6.841568 6 7 8 9 10 6 C 0.000000 7 C 4.778766 0.000000 8 C 4.363527 1.549089 0.000000 9 C 1.548098 3.876898 3.830424 0.000000 10 O 2.494352 4.397409 4.236588 1.435915 0.000000 11 C 3.147345 5.716026 5.640940 2.389653 1.405575 12 O 3.961781 6.038305 6.305987 2.961458 2.359329 13 C 4.984743 5.910424 6.369511 3.699002 2.919397 14 H 2.771298 3.431117 2.248849 2.878442 3.203139 15 H 3.429592 2.796361 2.797202 3.384359 4.594758 16 H 4.286308 2.189322 2.928915 2.885947 2.894135 17 H 4.310238 2.209768 3.404242 3.073377 3.768872 18 H 2.183366 4.873873 4.745495 2.946791 4.321514 19 H 2.206298 5.028544 4.349804 3.394170 4.478505 20 H 1.095129 5.075009 4.355652 2.152142 2.548381 21 H 1.093661 5.761445 5.443722 2.219363 3.017020 22 H 5.100773 1.095542 2.182306 4.365157 5.144373 23 H 5.758447 1.094080 2.211800 4.730400 5.030548 24 H 5.021713 2.209549 1.096545 4.724691 5.239725 25 H 4.842828 2.186514 1.096937 4.216431 4.253342 26 H 2.191836 4.297279 4.586364 1.098954 2.066324 27 H 2.824982 6.330479 6.141383 2.614419 2.078873 28 H 3.981324 6.235551 6.047106 3.285462 1.997645 29 H 5.719909 6.512315 7.152904 4.443486 3.888611 30 H 4.810195 4.925181 5.483817 3.352699 2.668317 31 H 5.602043 6.523785 6.844814 4.400751 3.330574 11 12 13 14 15 11 C 0.000000 12 O 1.405454 0.000000 13 C 2.363851 1.420989 0.000000 14 H 4.480814 5.506913 5.991121 0.000000 15 H 5.765715 6.189912 6.663935 3.114662 0.000000 16 H 4.002921 4.133219 3.781975 3.723555 3.935599 17 H 4.754487 4.610846 4.489742 4.332350 3.134580 18 H 5.015159 5.422677 6.364962 3.836658 2.489967 19 H 5.329955 6.127245 7.067424 2.924656 2.772246 20 H 3.230491 4.342985 5.318096 2.355845 3.986587 21 H 3.194798 3.867365 5.096273 3.833101 4.259395 22 H 6.425961 6.666299 6.628225 3.987821 2.395376 23 H 6.306342 6.552433 6.195539 4.260859 3.860002 24 H 6.641424 7.341223 7.453625 2.770594 2.952599 25 H 5.630273 6.378601 6.308240 2.478970 3.852301 26 H 2.531634 2.556288 3.340318 3.923473 3.736351 27 H 1.097393 1.994845 3.261487 4.680085 5.902698 28 H 1.099593 2.071118 2.585218 4.864356 6.577283 29 H 3.275676 2.028262 1.092031 6.912915 7.226443 30 H 2.680884 2.092907 1.095956 5.412192 5.982161 31 H 2.650014 2.088295 1.100623 6.380073 7.457982 16 17 18 19 20 16 H 0.000000 17 H 1.768624 0.000000 18 H 5.067159 4.309835 0.000000 19 H 5.469770 5.165915 1.762769 0.000000 20 H 4.604934 4.974789 3.061945 2.431043 0.000000 21 H 5.098524 5.004828 2.417901 2.740324 1.763013 22 H 3.056660 2.412539 4.707086 5.003960 5.529241 23 H 2.441503 2.741993 5.952739 6.101919 5.997897 24 H 3.972876 4.215696 5.103002 4.524781 4.978610 25 H 3.014187 3.983521 5.596745 5.080883 4.646180 26 H 3.136401 2.904370 3.035856 3.982467 3.036464 27 H 4.837445 5.363038 4.705162 4.988724 2.905898 28 H 4.445936 5.495153 5.982830 6.090860 3.806297 29 H 4.421654 4.835076 6.861652 7.767664 6.182841 30 H 2.760527 3.602801 6.070126 6.733539 5.155560 31 H 4.362307 5.353727 7.199376 7.718002 5.746430 21 22 23 24 25 21 H 0.000000 22 H 6.031108 0.000000 23 H 6.734994 1.756557 0.000000 24 H 6.096479 2.413856 2.743004 0.000000 25 H 5.920867 3.053570 2.425009 1.764154 0.000000 26 H 2.444474 4.652828 5.106376 5.476784 5.048851 27 H 2.543454 6.938098 7.040386 7.060631 6.233521 28 H 4.085722 7.059790 6.709045 7.057697 5.838977 29 H 5.725470 7.131619 6.756992 8.223170 7.165834 30 H 5.140221 5.676258 5.137246 6.570471 5.415414 31 H 5.727065 7.345128 6.720885 7.938243 6.616588 26 27 28 29 30 26 H 0.000000 27 H 2.723298 0.000000 28 H 3.574351 1.799370 0.000000 29 H 3.856290 4.015185 3.575080 0.000000 30 H 3.104994 3.685034 2.966264 1.785104 0.000000 31 H 4.235040 3.574077 2.390153 1.784632 1.783057 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 1.936446 0.186901 0.786756 2 6 0 1.973586 0.892286 -0.545703 3 6 0 0.865899 -0.106002 -0.253899 4 6 0 0.993629 -1.555609 -0.684730 5 6 0 1.338010 2.279459 -0.614513 6 6 0 -0.054683 2.117991 0.035951 7 6 0 2.437969 -1.945626 -0.296178 8 6 0 2.773354 -1.078825 0.943115 9 6 0 -0.448281 0.641416 -0.211870 10 8 0 -1.294465 0.097863 0.813008 11 6 0 -2.647249 0.464334 0.706621 12 8 0 -3.309868 -0.098154 -0.397845 13 6 0 -3.456283 -1.509016 -0.312763 14 1 0 1.715878 0.763188 1.682073 15 1 0 2.774290 0.663062 -1.245531 16 1 0 0.265502 -2.153423 -0.121995 17 1 0 0.791807 -1.711631 -1.751675 18 1 0 1.234888 2.574506 -1.665721 19 1 0 1.936618 3.054817 -0.121625 20 1 0 -0.002522 2.273093 1.118785 21 1 0 -0.784058 2.830220 -0.360075 22 1 0 3.119857 -1.703869 -1.118853 23 1 0 2.549368 -3.016220 -0.100144 24 1 0 3.848398 -0.881134 1.030341 25 1 0 2.464790 -1.593123 1.861568 26 1 0 -0.959222 0.533613 -1.178833 27 1 0 -2.766145 1.548772 0.587756 28 1 0 -3.107916 0.137139 1.649931 29 1 0 -4.010284 -1.824687 -1.199310 30 1 0 -2.486657 -2.019325 -0.289766 31 1 0 -4.024305 -1.796531 0.585044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2789656 0.5493855 0.4363338 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 867.7628905738 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) = -580.436517221 A.U. after 1 cycles Convg = 0.1156D-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= 7.40D+01 1.70D+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= 7.42D+00 2.90D-01. 93 vectors produced by pass 2 Test12= 1.22D-14 1.04D-09 XBig12= 6.36D-02 3.15D-02. 93 vectors produced by pass 3 Test12= 1.22D-14 1.04D-09 XBig12= 1.71D-04 1.02D-03. 93 vectors produced by pass 4 Test12= 1.22D-14 1.04D-09 XBig12= 2.45D-07 3.62D-05. 48 vectors produced by pass 5 Test12= 1.22D-14 1.04D-09 XBig12= 1.81D-10 1.06D-06. 3 vectors produced by pass 6 Test12= 1.22D-14 1.04D-09 XBig12= 1.33D-13 4.27D-08. 1 vectors produced by pass 7 Test12= 1.22D-14 1.04D-09 XBig12= 1.39D-16 1.43D-09. Inverted reduced A of dimension 517 with in-core refinement. Isotropic polarizability for W= 0.000000 116.08 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 -- -19.14956 -19.14465 -10.27163 -10.22774 -10.22372 Alpha occ. eigenvalues -- -10.18274 -10.18257 -10.18233 -10.17962 -10.17772 Alpha occ. eigenvalues -- -10.17771 -10.17736 -10.17642 -1.05823 -1.00006 Alpha occ. eigenvalues -- -0.88790 -0.79379 -0.73687 -0.72085 -0.70281 Alpha occ. eigenvalues -- -0.68183 -0.62851 -0.59558 -0.58615 -0.53782 Alpha occ. eigenvalues -- -0.52790 -0.50128 -0.49726 -0.48484 -0.47303 Alpha occ. eigenvalues -- -0.45169 -0.43359 -0.42610 -0.42276 -0.41410 Alpha occ. eigenvalues -- -0.40319 -0.39025 -0.37084 -0.35961 -0.35336 Alpha occ. eigenvalues -- -0.33705 -0.33502 -0.32805 -0.32578 -0.32122 Alpha occ. eigenvalues -- -0.29321 -0.27296 -0.26219 -0.25909 -0.24643 Alpha virt. eigenvalues -- 0.08702 0.09949 0.10223 0.10860 0.11604 Alpha virt. eigenvalues -- 0.12586 0.12898 0.13606 0.15007 0.15916 Alpha virt. eigenvalues -- 0.16250 0.16404 0.16685 0.17373 0.18132 Alpha virt. eigenvalues -- 0.18539 0.19138 0.19268 0.20963 0.21694 Alpha virt. eigenvalues -- 0.22146 0.22802 0.23958 0.24910 0.25045 Alpha virt. eigenvalues -- 0.25673 0.27646 0.28900 0.30042 0.31583 Alpha virt. eigenvalues -- 0.31875 0.34380 0.35230 0.49962 0.50482 Alpha virt. eigenvalues -- 0.51798 0.52034 0.53232 0.54232 0.54582 Alpha virt. eigenvalues -- 0.55167 0.56065 0.57179 0.58464 0.59998 Alpha virt. eigenvalues -- 0.60182 0.62669 0.63724 0.65099 0.66604 Alpha virt. eigenvalues -- 0.66974 0.67944 0.68637 0.70207 0.72203 Alpha virt. eigenvalues -- 0.72724 0.74768 0.76707 0.78754 0.79230 Alpha virt. eigenvalues -- 0.80612 0.81318 0.81714 0.83089 0.83616 Alpha virt. eigenvalues -- 0.83931 0.85223 0.85474 0.86587 0.88019 Alpha virt. eigenvalues -- 0.88224 0.88889 0.89586 0.89791 0.91064 Alpha virt. eigenvalues -- 0.91598 0.92848 0.93043 0.94807 0.95692 Alpha virt. eigenvalues -- 0.96743 0.98780 1.01274 1.04524 1.06090 Alpha virt. eigenvalues -- 1.07420 1.12521 1.13738 1.16894 1.19353 Alpha virt. eigenvalues -- 1.21747 1.25122 1.27058 1.28177 1.32174 Alpha virt. eigenvalues -- 1.34646 1.37549 1.40367 1.41658 1.46088 Alpha virt. eigenvalues -- 1.48232 1.50734 1.55097 1.57378 1.59017 Alpha virt. eigenvalues -- 1.60399 1.62315 1.65252 1.66507 1.67438 Alpha virt. eigenvalues -- 1.70991 1.72856 1.73604 1.75248 1.75795 Alpha virt. eigenvalues -- 1.76721 1.78382 1.80285 1.80837 1.83640 Alpha virt. eigenvalues -- 1.84107 1.86690 1.89511 1.89933 1.90743 Alpha virt. eigenvalues -- 1.91907 1.94416 1.95738 1.97100 1.97275 Alpha virt. eigenvalues -- 1.97987 1.99553 2.00487 2.01404 2.02357 Alpha virt. eigenvalues -- 2.03744 2.05234 2.06786 2.08053 2.09453 Alpha virt. eigenvalues -- 2.09513 2.10396 2.11981 2.12529 2.14562 Alpha virt. eigenvalues -- 2.15703 2.18807 2.21417 2.22651 2.23166 Alpha virt. eigenvalues -- 2.23771 2.24684 2.27591 2.29763 2.31110 Alpha virt. eigenvalues -- 2.31723 2.35122 2.36257 2.38614 2.39716 Alpha virt. eigenvalues -- 2.41760 2.43106 2.44737 2.45866 2.47495 Alpha virt. eigenvalues -- 2.49538 2.50249 2.51461 2.53345 2.53677 Alpha virt. eigenvalues -- 2.55155 2.56516 2.59156 2.59881 2.61387 Alpha virt. eigenvalues -- 2.62213 2.62435 2.66820 2.67385 2.69743 Alpha virt. eigenvalues -- 2.71213 2.71489 2.73496 2.74095 2.75219 Alpha virt. eigenvalues -- 2.78085 2.79135 2.81447 2.81769 2.83244 Alpha virt. eigenvalues -- 2.85035 2.85695 2.87201 2.88029 2.89887 Alpha virt. eigenvalues -- 2.91671 2.92697 2.97886 2.98439 3.00152 Alpha virt. eigenvalues -- 3.01898 3.02517 3.08190 3.13559 3.18238 Alpha virt. eigenvalues -- 3.23797 3.25144 3.30833 3.31173 3.31556 Alpha virt. eigenvalues -- 3.32385 3.39596 3.41328 3.42641 3.43529 Alpha virt. eigenvalues -- 3.43991 3.47499 3.49416 3.50029 3.51234 Alpha virt. eigenvalues -- 3.52413 3.54684 3.93679 4.03714 4.36090 Alpha virt. eigenvalues -- 4.40900 4.44560 4.44810 4.48883 4.50846 Alpha virt. eigenvalues -- 4.53839 4.66579 4.75796 4.76964 4.85285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081638 0.223494 0.284688 -0.049439 -0.028764 -0.005297 2 C 0.223494 5.098512 0.279618 -0.048080 0.380348 -0.057695 3 C 0.284688 0.279618 5.000473 0.401368 -0.036986 -0.045412 4 C -0.049439 -0.048080 0.401368 4.936797 0.003914 0.006270 5 C -0.028764 0.380348 -0.036986 0.003914 4.909853 0.341583 6 C -0.005297 -0.057695 -0.045412 0.006270 0.341583 5.098877 7 C -0.065382 0.005331 -0.046368 0.351933 -0.000393 -0.000310 8 C 0.391461 -0.034680 -0.037636 -0.070452 0.002604 -0.000332 9 C -0.041931 -0.032125 0.403221 -0.036248 -0.060329 0.332267 10 O -0.000746 0.003463 -0.044990 -0.000697 0.003133 -0.046591 11 C 0.000075 -0.000197 0.004258 0.000092 0.000183 -0.006213 12 O -0.000002 0.000001 -0.000138 0.000031 0.000002 -0.000471 13 C -0.000001 0.000000 -0.000101 -0.000195 0.000000 0.000056 14 H 0.384232 -0.029512 -0.030301 0.002827 -0.005527 -0.001237 15 H -0.027748 0.377777 -0.028406 -0.003682 -0.035518 0.005153 16 H -0.006146 0.007224 -0.036412 0.370436 -0.000150 0.000049 17 H 0.007656 -0.006706 -0.036312 0.374565 0.000069 0.000034 18 H 0.005488 -0.035357 -0.004627 0.000057 0.377848 -0.032025 19 H -0.008617 -0.032071 0.004437 -0.000128 0.373303 -0.030880 20 H 0.006290 -0.003575 -0.010093 -0.000142 -0.025725 0.365995 21 H -0.000025 0.004571 0.005164 -0.000123 -0.028469 0.372721 22 H -0.004740 0.005889 -0.004898 -0.034311 -0.000011 -0.000001 23 H 0.005120 -0.000158 0.004208 -0.028274 0.000002 0.000003 24 H -0.033065 -0.007910 0.004708 0.005503 0.000108 0.000021 25 H -0.035846 0.005840 -0.004387 0.000804 -0.000124 0.000027 26 H 0.007483 -0.002086 -0.048522 -0.007358 0.003907 -0.056479 27 H -0.000020 0.000032 -0.000045 0.000000 -0.000276 0.006743 28 H -0.000010 0.000006 -0.000332 0.000009 0.000000 -0.000110 29 H 0.000000 0.000000 -0.000003 0.000003 0.000000 0.000001 30 H 0.000003 0.000005 -0.000081 0.000410 -0.000001 0.000032 31 H 0.000000 0.000000 -0.000004 0.000004 0.000000 -0.000001 7 8 9 10 11 12 1 C -0.065382 0.391461 -0.041931 -0.000746 0.000075 -0.000002 2 C 0.005331 -0.034680 -0.032125 0.003463 -0.000197 0.000001 3 C -0.046368 -0.037636 0.403221 -0.044990 0.004258 -0.000138 4 C 0.351933 -0.070452 -0.036248 -0.000697 0.000092 0.000031 5 C -0.000393 0.002604 -0.060329 0.003133 0.000183 0.000002 6 C -0.000310 -0.000332 0.332267 -0.046591 -0.006213 -0.000471 7 C 4.973706 0.366678 0.005050 0.000028 0.000000 0.000000 8 C 0.366678 4.896478 0.003850 -0.000104 0.000005 0.000000 9 C 0.005050 0.003850 4.743068 0.207901 -0.019864 -0.005088 10 O 0.000028 -0.000104 0.207901 8.311016 0.242407 -0.057661 11 C 0.000000 0.000005 -0.019864 0.242407 4.539102 0.249813 12 O 0.000000 0.000000 -0.005088 -0.057661 0.249813 8.221954 13 C 0.000004 0.000000 -0.000252 -0.000257 -0.035799 0.246842 14 H 0.005094 -0.034905 -0.003986 0.001020 -0.000071 0.000000 15 H -0.001392 -0.005026 0.001733 -0.000044 0.000002 0.000000 16 H -0.030015 -0.000850 -0.006054 0.005661 -0.000256 -0.000016 17 H -0.034297 0.005123 -0.001275 -0.000146 0.000006 -0.000004 18 H 0.000027 -0.000125 -0.000251 -0.000058 0.000002 0.000000 19 H 0.000023 0.000108 0.004858 -0.000039 -0.000005 0.000000 20 H 0.000006 -0.000033 -0.030209 0.002253 0.000466 0.000050 21 H 0.000003 0.000002 -0.025455 0.001277 -0.000003 0.000101 22 H 0.383372 -0.034565 -0.000094 -0.000001 0.000000 0.000000 23 H 0.377910 -0.029429 -0.000117 0.000001 0.000000 0.000000 24 H -0.034315 0.375687 -0.000153 -0.000001 0.000000 0.000000 25 H -0.032154 0.377325 0.000027 0.000020 0.000000 0.000000 26 H -0.000146 -0.000145 0.367400 -0.046063 -0.007140 0.015190 27 H 0.000000 0.000000 -0.008703 -0.039001 0.381060 -0.048606 28 H 0.000000 0.000000 0.006261 -0.048006 0.378825 -0.039591 29 H 0.000000 0.000000 -0.000029 0.000036 0.005011 -0.032702 30 H -0.000010 0.000001 0.000053 0.010164 -0.006588 -0.037311 31 H 0.000000 0.000000 0.000124 -0.001068 -0.008110 -0.037632 13 14 15 16 17 18 1 C -0.000001 0.384232 -0.027748 -0.006146 0.007656 0.005488 2 C 0.000000 -0.029512 0.377777 0.007224 -0.006706 -0.035357 3 C -0.000101 -0.030301 -0.028406 -0.036412 -0.036312 -0.004627 4 C -0.000195 0.002827 -0.003682 0.370436 0.374565 0.000057 5 C 0.000000 -0.005527 -0.035518 -0.000150 0.000069 0.377848 6 C 0.000056 -0.001237 0.005153 0.000049 0.000034 -0.032025 7 C 0.000004 0.005094 -0.001392 -0.030015 -0.034297 0.000027 8 C 0.000000 -0.034905 -0.005026 -0.000850 0.005123 -0.000125 9 C -0.000252 -0.003986 0.001733 -0.006054 -0.001275 -0.000251 10 O -0.000257 0.001020 -0.000044 0.005661 -0.000146 -0.000058 11 C -0.035799 -0.000071 0.000002 -0.000256 0.000006 0.000002 12 O 0.246842 0.000000 0.000000 -0.000016 -0.000004 0.000000 13 C 4.729667 0.000000 0.000000 -0.000316 0.000002 0.000000 14 H 0.000000 0.622999 0.001953 0.000311 -0.000127 0.000085 15 H 0.000000 0.001953 0.633197 -0.000007 0.001565 -0.004774 16 H -0.000316 0.000311 -0.000007 0.631291 -0.042090 -0.000003 17 H 0.000002 -0.000127 0.001565 -0.042090 0.646797 -0.000021 18 H 0.000000 0.000085 -0.004774 -0.000003 -0.000021 0.638507 19 H 0.000000 0.002380 0.000849 0.000006 -0.000006 -0.040738 20 H 0.000000 0.002501 -0.000133 0.000004 0.000001 0.004915 21 H -0.000006 -0.000130 -0.000101 -0.000002 0.000003 -0.008302 22 H 0.000000 -0.000106 0.001967 0.005087 -0.007888 -0.000002 23 H 0.000000 -0.000112 -0.000122 -0.007424 0.002131 0.000000 24 H 0.000000 0.001075 0.002171 -0.000214 -0.000081 -0.000005 25 H 0.000000 -0.004699 0.000047 0.001647 -0.000228 0.000003 26 H -0.000378 0.000059 0.000120 -0.000324 0.003071 0.001119 27 H 0.007358 0.000003 0.000000 0.000019 0.000000 0.000004 28 H -0.010570 0.000007 0.000000 0.000007 -0.000001 0.000000 29 H 0.393949 0.000000 0.000000 0.000000 -0.000001 0.000000 30 H 0.377021 0.000000 0.000000 0.002340 0.000081 0.000000 31 H 0.369483 0.000000 0.000000 0.000005 0.000000 0.000000 19 20 21 22 23 24 1 C -0.008617 0.006290 -0.000025 -0.004740 0.005120 -0.033065 2 C -0.032071 -0.003575 0.004571 0.005889 -0.000158 -0.007910 3 C 0.004437 -0.010093 0.005164 -0.004898 0.004208 0.004708 4 C -0.000128 -0.000142 -0.000123 -0.034311 -0.028274 0.005503 5 C 0.373303 -0.025725 -0.028469 -0.000011 0.000002 0.000108 6 C -0.030880 0.365995 0.372721 -0.000001 0.000003 0.000021 7 C 0.000023 0.000006 0.000003 0.383372 0.377910 -0.034315 8 C 0.000108 -0.000033 0.000002 -0.034565 -0.029429 0.375687 9 C 0.004858 -0.030209 -0.025455 -0.000094 -0.000117 -0.000153 10 O -0.000039 0.002253 0.001277 -0.000001 0.000001 -0.000001 11 C -0.000005 0.000466 -0.000003 0.000000 0.000000 0.000000 12 O 0.000000 0.000050 0.000101 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 -0.000006 0.000000 0.000000 0.000000 14 H 0.002380 0.002501 -0.000130 -0.000106 -0.000112 0.001075 15 H 0.000849 -0.000133 -0.000101 0.001967 -0.000122 0.002171 16 H 0.000006 0.000004 -0.000002 0.005087 -0.007424 -0.000214 17 H -0.000006 0.000001 0.000003 -0.007888 0.002131 -0.000081 18 H -0.040738 0.004915 -0.008302 -0.000002 0.000000 -0.000005 19 H 0.637479 -0.008315 0.002210 0.000001 0.000000 -0.000015 20 H -0.008315 0.613950 -0.036571 0.000000 0.000000 0.000001 21 H 0.002210 -0.036571 0.622285 0.000000 0.000000 0.000000 22 H 0.000001 0.000000 0.000000 0.629675 -0.037705 -0.008095 23 H 0.000000 0.000000 0.000000 -0.037705 0.626486 0.002322 24 H -0.000015 0.000001 0.000000 -0.008095 0.002322 0.641786 25 H -0.000005 0.000002 0.000000 0.005230 -0.008221 -0.041014 26 H -0.000287 0.006268 -0.006656 0.000000 0.000000 0.000004 27 H 0.000010 0.000385 0.000513 0.000000 0.000000 0.000000 28 H 0.000000 -0.000139 0.000011 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 -0.000001 -0.000003 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.035846 0.007483 -0.000020 -0.000010 0.000000 0.000003 2 C 0.005840 -0.002086 0.000032 0.000006 0.000000 0.000005 3 C -0.004387 -0.048522 -0.000045 -0.000332 -0.000003 -0.000081 4 C 0.000804 -0.007358 0.000000 0.000009 0.000003 0.000410 5 C -0.000124 0.003907 -0.000276 0.000000 0.000000 -0.000001 6 C 0.000027 -0.056479 0.006743 -0.000110 0.000001 0.000032 7 C -0.032154 -0.000146 0.000000 0.000000 0.000000 -0.000010 8 C 0.377325 -0.000145 0.000000 0.000000 0.000000 0.000001 9 C 0.000027 0.367400 -0.008703 0.006261 -0.000029 0.000053 10 O 0.000020 -0.046063 -0.039001 -0.048006 0.000036 0.010164 11 C 0.000000 -0.007140 0.381060 0.378825 0.005011 -0.006588 12 O 0.000000 0.015190 -0.048606 -0.039591 -0.032702 -0.037311 13 C 0.000000 -0.000378 0.007358 -0.010570 0.393949 0.377021 14 H -0.004699 0.000059 0.000003 0.000007 0.000000 0.000000 15 H 0.000047 0.000120 0.000000 0.000000 0.000000 0.000000 16 H 0.001647 -0.000324 0.000019 0.000007 0.000000 0.002340 17 H -0.000228 0.003071 0.000000 -0.000001 -0.000001 0.000081 18 H 0.000003 0.001119 0.000004 0.000000 0.000000 0.000000 19 H -0.000005 -0.000287 0.000010 0.000000 0.000000 0.000000 20 H 0.000002 0.006268 0.000385 -0.000139 0.000000 -0.000001 21 H 0.000000 -0.006656 0.000513 0.000011 0.000000 -0.000003 22 H 0.005230 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.008221 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.041014 0.000004 0.000000 0.000000 0.000000 0.000000 25 H 0.636335 -0.000003 0.000000 0.000000 0.000000 0.000000 26 H -0.000003 0.679992 -0.001303 0.000494 -0.000028 -0.001056 27 H 0.000000 -0.001303 0.658960 -0.046440 -0.000246 0.000096 28 H 0.000000 0.000494 -0.046440 0.662867 -0.000107 -0.001362 29 H 0.000000 -0.000028 -0.000246 -0.000107 0.590407 -0.035822 30 H 0.000000 -0.001056 0.000096 -0.001362 -0.035822 0.625889 31 H 0.000000 0.000122 -0.000096 0.013334 -0.034351 -0.047969 31 1 C 0.000000 2 C 0.000000 3 C -0.000004 4 C 0.000004 5 C 0.000000 6 C -0.000001 7 C 0.000000 8 C 0.000000 9 C 0.000124 10 O -0.001068 11 C -0.008110 12 O -0.037632 13 C 0.369483 14 H 0.000000 15 H 0.000000 16 H 0.000005 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 0.000122 27 H -0.000096 28 H 0.013334 29 H -0.034351 30 H -0.047969 31 H 0.654641 Mulliken atomic charges: 1 1 C -0.089847 2 C -0.101961 3 C 0.023911 4 C -0.175895 5 C -0.174583 6 C -0.246778 7 C -0.224384 8 C -0.171039 9 C 0.196348 10 O -0.502904 11 C 0.282941 12 O -0.474762 13 C -0.076508 14 H 0.086168 15 H 0.080420 16 H 0.106194 17 H 0.088079 18 H 0.098235 19 H 0.095444 20 H 0.111850 21 H 0.096987 22 H 0.101197 23 H 0.093380 24 H 0.091483 25 H 0.099375 26 H 0.092743 27 H 0.089551 28 H 0.084848 29 H 0.113882 30 H 0.114107 31 H 0.091519 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003679 2 C -0.021541 3 C 0.023911 4 C 0.018378 5 C 0.019096 6 C -0.037941 7 C -0.029807 8 C 0.019818 9 C 0.289091 10 O -0.502904 11 C 0.457340 12 O -0.474762 13 C 0.243000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.005012 2 C 0.000439 3 C -0.039626 4 C 0.108845 5 C 0.163951 6 C 0.000308 7 C 0.094405 8 C 0.145169 9 C 0.548829 10 O -0.863145 11 C 1.009169 12 O -0.790463 13 C 0.499228 14 H -0.028328 15 H -0.039158 16 H -0.043821 17 H -0.051003 18 H -0.057755 19 H -0.062550 20 H -0.020706 21 H -0.031223 22 H -0.044495 23 H -0.041707 24 H -0.060699 25 H -0.055179 26 H -0.061976 27 H -0.068084 28 H -0.087338 29 H -0.025020 30 H -0.037736 31 H -0.065341 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.023315 2 C -0.038719 3 C -0.039626 4 C 0.014021 5 C 0.043645 6 C -0.051621 7 C 0.008203 8 C 0.029290 9 C 0.486852 10 O -0.863145 11 C 0.853747 12 O -0.790463 13 C 0.371131 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): = 2738.9638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2229 Y= -0.2274 Z= -0.0475 Tot= 0.3220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.2866 YY= -75.6867 ZZ= -79.4491 XY= 1.9280 XZ= -2.5693 YZ= 0.8651 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1458 YY= 2.4541 ZZ= -1.3083 XY= 1.9280 XZ= -2.5693 YZ= 0.8651 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.5285 YYY= -1.8175 ZZZ= 1.5079 XYY= -15.7620 XXY= -13.6055 XXZ= 8.6996 XZZ= -7.1110 YZZ= 0.2838 YYZ= 0.5669 XYZ= -3.6762 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2331.0029 YYYY= -1005.2390 ZZZZ= -311.0488 XXXY= 48.4023 XXXZ= -39.0914 YYYX= 6.0915 YYYZ= -0.6876 ZZZX= 0.3033 ZZZY= 2.1962 XXYY= -526.7290 XXZZ= -426.1125 YYZZ= -218.3823 XXYZ= 12.0969 YYXZ= 6.4095 ZZXY= 5.3535 N-N= 8.677628905738D+02 E-N=-3.084981705252D+03 KE= 5.750081276702D+02 Exact polarizability: 127.990 1.062 119.608 0.095 -0.302 100.634 Approx polarizability: 163.282 3.648 160.226 1.401 -2.548 157.666 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 --- -17.0497 -8.9405 -0.0006 0.0003 0.0010 15.5274 Low frequencies --- 30.0350 58.6218 85.6989 Diagonal vibrational polarizability: 27.1613970 9.6083825 8.5649910 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 -- 29.4636 58.5757 85.6572 Red. masses -- 3.9306 3.1679 2.6622 Frc consts -- 0.0020 0.0064 0.0115 IR Inten -- 0.0818 0.4990 0.5599 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.05 0.03 -0.04 0.10 0.02 -0.02 2 6 -0.02 0.00 -0.02 -0.05 -0.03 -0.08 -0.01 -0.01 -0.03 3 6 0.03 -0.05 0.00 -0.04 -0.01 0.06 0.02 -0.01 0.07 4 6 0.10 -0.05 0.04 -0.10 -0.03 0.12 0.00 -0.02 0.09 5 6 -0.09 -0.03 -0.06 -0.05 -0.03 -0.08 -0.02 -0.01 0.01 6 6 -0.08 -0.09 -0.05 0.01 0.01 0.05 0.03 -0.02 0.11 7 6 0.12 0.03 0.05 -0.08 -0.04 0.02 0.04 0.01 -0.04 8 6 0.08 0.08 0.03 0.05 0.02 -0.06 0.14 0.04 -0.08 9 6 -0.01 -0.11 -0.01 -0.03 0.02 0.09 0.02 0.00 0.07 10 8 0.02 -0.14 -0.01 -0.02 0.04 0.11 -0.06 0.00 0.01 11 6 0.04 -0.04 0.12 -0.03 -0.02 0.05 -0.05 0.03 -0.11 12 8 -0.06 0.18 0.06 0.07 0.03 -0.03 0.02 -0.03 -0.12 13 6 -0.15 0.17 -0.15 0.20 0.01 -0.20 -0.18 0.00 0.05 14 1 -0.02 0.04 -0.02 0.14 0.07 -0.05 0.18 0.03 -0.01 15 1 -0.01 0.02 -0.02 -0.11 -0.07 -0.14 -0.06 -0.01 -0.09 16 1 0.13 -0.08 0.05 -0.07 0.01 0.22 0.05 -0.02 0.17 17 1 0.12 -0.09 0.04 -0.20 -0.08 0.15 -0.10 -0.04 0.11 18 1 -0.11 -0.07 -0.06 -0.14 -0.07 -0.08 -0.11 -0.01 0.01 19 1 -0.13 0.01 -0.08 0.01 -0.01 -0.16 0.01 0.00 -0.04 20 1 -0.08 -0.06 -0.05 0.11 0.02 0.05 0.11 -0.06 0.11 21 1 -0.11 -0.13 -0.06 -0.02 0.02 0.11 0.00 0.00 0.20 22 1 0.11 0.05 0.05 -0.15 -0.09 -0.06 -0.04 0.00 -0.10 23 1 0.18 0.04 0.08 -0.08 -0.03 0.06 0.07 0.01 -0.03 24 1 0.07 0.14 0.02 0.06 0.01 -0.17 0.14 0.06 -0.19 25 1 0.11 0.09 0.04 0.13 0.07 0.00 0.25 0.04 -0.04 26 1 0.00 -0.15 -0.01 -0.05 0.02 0.11 0.06 0.03 0.04 27 1 0.11 -0.01 0.29 -0.08 -0.02 0.13 0.00 0.02 -0.19 28 1 0.07 -0.16 0.09 -0.07 -0.12 0.00 -0.12 0.11 -0.12 29 1 -0.20 0.35 -0.18 0.23 0.06 -0.24 0.00 -0.06 -0.04 30 1 -0.18 0.11 -0.26 0.25 0.10 -0.27 -0.25 -0.11 0.36 31 1 -0.13 0.07 -0.17 0.24 -0.16 -0.23 -0.44 0.20 -0.05 4 5 6 A A A Frequencies -- 134.5678 148.6137 199.2037 Red. masses -- 1.3516 2.9979 2.3824 Frc consts -- 0.0144 0.0390 0.0557 IR Inten -- 2.5041 1.4265 10.9275 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.05 0.07 -0.06 -0.02 -0.02 0.04 2 6 0.00 -0.01 0.00 0.04 0.05 -0.08 0.00 -0.01 0.05 3 6 0.01 -0.01 0.02 0.03 0.07 -0.06 -0.01 0.01 0.04 4 6 0.01 -0.01 0.03 -0.07 0.04 0.04 -0.02 0.02 0.01 5 6 0.00 -0.01 0.02 0.04 0.06 0.00 0.01 -0.01 -0.04 6 6 0.01 -0.01 0.03 0.07 0.05 0.08 -0.03 0.04 -0.10 7 6 0.02 0.00 -0.01 -0.13 -0.08 0.12 0.00 0.05 -0.07 8 6 0.05 0.01 -0.02 -0.04 0.03 0.02 -0.02 -0.03 0.00 9 6 0.01 0.00 0.00 0.04 0.07 -0.02 0.00 0.00 0.05 10 8 -0.04 0.00 -0.05 0.08 -0.07 -0.07 0.05 0.06 0.13 11 6 -0.03 0.05 -0.05 0.05 -0.14 0.03 0.02 -0.05 0.02 12 8 -0.09 0.00 0.00 -0.01 -0.06 0.02 0.15 -0.05 -0.06 13 6 0.02 -0.01 0.01 -0.14 -0.05 -0.05 -0.13 -0.01 -0.04 14 1 0.05 0.00 0.01 0.07 0.11 -0.08 -0.02 -0.04 0.06 15 1 -0.01 -0.01 -0.01 0.03 0.05 -0.10 0.01 -0.03 0.06 16 1 0.03 -0.01 0.06 -0.16 0.17 0.05 0.02 -0.01 0.03 17 1 -0.02 -0.03 0.04 -0.04 -0.01 0.04 -0.07 0.04 0.01 18 1 -0.01 0.00 0.02 -0.02 0.09 0.01 0.07 -0.07 -0.06 19 1 0.01 -0.01 0.02 0.08 0.04 -0.01 -0.01 0.01 -0.05 20 1 0.03 -0.04 0.04 0.15 -0.03 0.09 -0.09 0.17 -0.12 21 1 0.01 0.00 0.06 0.07 0.10 0.18 -0.01 -0.02 -0.23 22 1 0.00 0.01 -0.03 -0.08 -0.26 0.11 -0.03 0.16 -0.06 23 1 0.04 0.00 -0.01 -0.26 -0.07 0.26 0.07 0.04 -0.16 24 1 0.05 0.03 -0.06 -0.02 -0.04 -0.02 -0.02 -0.04 0.04 25 1 0.09 0.00 -0.01 -0.05 0.15 0.09 -0.06 -0.09 -0.05 26 1 0.05 0.02 -0.03 0.04 0.15 -0.03 -0.05 -0.09 0.08 27 1 0.01 0.04 -0.12 0.00 -0.13 0.14 -0.05 -0.06 0.05 28 1 -0.03 0.12 -0.03 0.12 -0.25 0.03 -0.04 -0.13 -0.04 29 1 -0.43 0.01 0.29 -0.32 0.08 0.02 -0.52 0.13 0.15 30 1 0.06 0.03 -0.52 -0.20 -0.16 -0.25 -0.24 -0.25 -0.39 31 1 0.51 -0.08 0.30 -0.03 -0.05 0.02 0.12 0.10 0.16 7 8 9 A A A Frequencies -- 204.8683 218.8195 249.5748 Red. masses -- 2.0534 2.6825 2.2310 Frc consts -- 0.0508 0.0757 0.0819 IR Inten -- 0.2512 0.9043 1.2872 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.02 0.01 0.00 0.04 -0.03 0.02 -0.03 2 6 0.02 0.02 0.05 0.05 -0.05 0.02 -0.01 0.01 -0.04 3 6 0.01 0.01 0.02 0.00 0.01 0.04 -0.01 0.00 -0.05 4 6 -0.07 -0.01 0.10 -0.01 0.00 0.08 -0.08 -0.06 0.14 5 6 0.06 0.04 0.12 0.10 -0.04 -0.08 -0.03 0.01 0.05 6 6 -0.08 0.03 -0.14 0.11 0.05 -0.02 -0.02 -0.03 0.04 7 6 -0.05 -0.04 -0.02 0.06 0.12 -0.09 -0.01 0.09 -0.06 8 6 0.09 0.01 -0.08 -0.02 -0.03 0.03 -0.10 -0.01 0.02 9 6 0.00 -0.01 -0.06 0.01 0.07 -0.01 0.01 -0.02 -0.04 10 8 0.01 0.00 -0.04 -0.02 0.05 -0.05 0.05 -0.09 -0.06 11 6 0.00 -0.02 0.02 -0.07 -0.06 0.05 0.09 0.01 -0.03 12 8 -0.04 0.00 0.03 -0.15 -0.04 0.08 0.08 0.03 -0.03 13 6 0.00 -0.01 -0.01 -0.05 -0.06 -0.07 0.05 0.04 0.05 14 1 0.06 -0.04 0.05 0.04 0.02 0.03 -0.04 0.05 -0.05 15 1 0.04 0.05 0.06 0.05 -0.11 0.04 0.01 0.06 -0.04 16 1 -0.04 0.07 0.22 0.11 -0.02 0.21 0.06 0.04 0.42 17 1 -0.18 -0.08 0.13 -0.14 -0.06 0.11 -0.31 -0.26 0.21 18 1 0.28 0.21 0.15 0.07 -0.14 -0.10 -0.03 0.10 0.07 19 1 0.00 -0.06 0.35 0.14 -0.01 -0.17 -0.02 -0.03 0.11 20 1 -0.30 0.15 -0.15 0.18 0.05 -0.02 -0.02 -0.10 0.05 21 1 -0.02 -0.04 -0.37 0.14 0.10 0.02 -0.03 -0.01 0.08 22 1 -0.12 -0.09 -0.10 -0.02 0.36 -0.09 -0.12 0.34 -0.08 23 1 -0.06 -0.03 0.02 0.23 0.10 -0.28 0.20 0.08 -0.22 24 1 0.10 0.06 -0.25 -0.03 -0.05 0.16 -0.10 -0.09 0.20 25 1 0.27 0.00 -0.02 -0.14 -0.12 -0.06 -0.28 -0.05 -0.06 26 1 0.03 -0.10 -0.06 0.05 0.10 -0.03 0.00 0.02 -0.04 27 1 -0.02 -0.02 0.05 -0.17 -0.06 0.12 0.17 0.02 -0.04 28 1 0.05 -0.05 0.03 0.05 -0.16 0.08 0.06 0.05 -0.03 29 1 0.09 -0.01 -0.07 0.11 -0.01 -0.19 0.01 -0.01 0.09 30 1 0.01 0.02 0.06 -0.02 0.02 0.02 0.03 0.02 0.06 31 1 -0.07 -0.05 -0.07 -0.17 -0.19 -0.19 0.06 0.11 0.09 10 11 12 A A A Frequencies -- 272.3898 304.1186 391.6861 Red. masses -- 2.4460 2.5241 2.9001 Frc consts -- 0.1069 0.1375 0.2621 IR Inten -- 0.6353 0.6702 1.7258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.13 0.21 0.04 -0.02 0.00 -0.04 -0.03 2 6 0.04 0.05 0.16 0.03 0.04 -0.05 0.05 0.13 0.05 3 6 0.03 0.03 0.06 0.07 0.05 0.11 0.07 0.00 -0.11 4 6 -0.07 0.06 0.01 0.01 0.09 0.00 0.05 -0.09 0.05 5 6 -0.08 -0.02 -0.13 -0.06 0.03 -0.02 -0.11 0.09 0.00 6 6 -0.01 0.01 0.00 -0.08 0.00 -0.06 -0.04 -0.03 0.03 7 6 -0.08 -0.01 -0.04 -0.02 -0.02 -0.02 0.05 -0.10 0.00 8 6 0.03 -0.02 -0.04 -0.04 -0.14 0.05 -0.01 -0.08 -0.02 9 6 0.04 0.01 -0.01 0.03 -0.04 0.06 0.03 -0.01 -0.04 10 8 0.04 -0.09 -0.08 -0.03 -0.05 0.01 0.04 0.16 0.06 11 6 0.06 -0.01 -0.02 -0.02 0.01 -0.02 0.02 0.08 -0.01 12 8 0.00 0.02 0.00 -0.05 0.01 0.00 -0.03 -0.05 0.07 13 6 0.03 0.02 0.03 0.01 0.00 0.00 -0.05 -0.06 -0.08 14 1 -0.08 -0.15 0.20 0.35 0.11 -0.03 -0.14 -0.18 0.03 15 1 0.13 0.05 0.26 -0.10 0.05 -0.21 0.14 0.26 0.11 16 1 -0.09 0.09 0.02 -0.02 0.08 -0.06 0.10 0.06 0.27 17 1 -0.11 0.11 0.01 0.00 0.22 -0.01 -0.10 -0.32 0.11 18 1 -0.22 -0.37 -0.22 -0.05 0.01 -0.03 -0.18 -0.03 -0.03 19 1 -0.14 0.22 -0.44 -0.11 0.07 -0.03 -0.18 0.21 -0.10 20 1 0.10 0.00 0.00 -0.15 0.12 -0.07 0.01 -0.15 0.04 21 1 -0.05 0.01 0.07 -0.10 -0.09 -0.17 -0.12 -0.03 0.15 22 1 -0.11 -0.06 -0.08 0.01 0.03 0.03 0.04 -0.11 -0.01 23 1 -0.13 -0.01 -0.03 -0.08 -0.05 -0.12 0.05 -0.10 0.01 24 1 0.04 0.02 -0.19 -0.01 -0.43 0.30 -0.01 -0.11 0.09 25 1 0.19 -0.08 -0.02 -0.39 -0.09 -0.03 -0.11 -0.06 -0.04 26 1 0.10 0.01 -0.05 0.11 -0.13 0.03 -0.03 -0.02 0.00 27 1 0.12 0.00 -0.02 0.04 0.01 -0.07 -0.02 0.06 -0.20 28 1 0.07 0.02 -0.01 -0.04 0.08 -0.01 0.04 0.24 0.05 29 1 0.06 -0.02 0.03 0.05 -0.03 -0.02 -0.02 0.09 -0.15 30 1 0.04 0.04 0.07 0.04 0.05 0.02 -0.07 -0.09 -0.12 31 1 0.02 0.03 0.02 0.00 -0.03 -0.01 -0.11 -0.17 -0.15 13 14 15 A A A Frequencies -- 422.8022 483.8324 490.3523 Red. masses -- 2.1480 2.9760 4.4129 Frc consts -- 0.2262 0.4105 0.6252 IR Inten -- 7.5580 2.6979 0.4671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.01 -0.06 -0.07 -0.03 -0.03 0.07 -0.04 2 6 -0.01 -0.04 -0.02 -0.06 0.03 -0.01 0.20 0.11 0.04 3 6 -0.02 0.00 0.03 -0.02 -0.01 -0.04 0.10 0.04 -0.14 4 6 -0.05 0.04 -0.03 0.05 -0.09 0.00 -0.03 0.03 -0.01 5 6 0.04 -0.04 0.01 0.02 0.08 -0.04 0.13 0.03 -0.04 6 6 0.02 -0.03 0.00 0.00 0.23 0.01 0.10 -0.13 -0.05 7 6 -0.06 0.07 0.00 0.08 -0.07 0.01 -0.06 0.02 -0.02 8 6 -0.02 0.07 0.00 0.00 -0.04 -0.01 -0.06 0.08 -0.04 9 6 0.02 -0.05 0.05 0.02 0.09 0.16 0.01 -0.14 0.08 10 8 0.05 -0.06 0.06 0.00 -0.15 0.04 -0.07 -0.10 0.21 11 6 0.11 0.11 -0.06 0.02 -0.01 -0.04 -0.12 -0.04 -0.01 12 8 -0.03 -0.05 0.09 -0.05 0.01 -0.02 -0.10 0.04 -0.09 13 6 -0.04 -0.06 -0.09 0.01 0.00 0.00 0.02 0.03 0.03 14 1 -0.02 0.08 -0.02 -0.16 -0.13 -0.01 -0.21 -0.03 -0.02 15 1 -0.01 -0.08 0.00 -0.05 0.02 0.00 0.36 0.13 0.21 16 1 -0.08 0.00 -0.11 0.11 -0.06 0.10 -0.03 0.19 0.16 17 1 0.00 0.13 -0.05 0.01 -0.21 0.03 -0.14 -0.13 0.03 18 1 0.06 0.03 0.03 0.01 0.03 -0.05 0.16 0.01 -0.05 19 1 0.05 -0.09 0.07 0.11 0.06 -0.12 0.00 0.10 0.01 20 1 -0.01 0.03 -0.01 -0.09 0.61 -0.04 0.13 -0.06 -0.06 21 1 0.03 -0.05 -0.06 0.01 0.08 -0.30 0.08 -0.14 -0.04 22 1 -0.06 0.08 -0.01 0.10 -0.11 0.01 -0.07 -0.02 -0.04 23 1 -0.03 0.07 -0.01 0.06 -0.07 0.05 -0.06 0.04 0.04 24 1 -0.02 0.09 -0.07 -0.01 0.02 0.05 -0.06 0.06 -0.03 25 1 0.04 0.06 0.01 -0.02 -0.04 -0.02 -0.08 0.09 -0.04 26 1 -0.01 -0.07 0.06 -0.02 0.21 0.17 -0.15 -0.19 0.18 27 1 0.32 0.09 -0.45 0.20 -0.01 -0.13 -0.03 -0.03 0.02 28 1 0.03 0.54 0.05 -0.07 0.13 -0.04 -0.25 -0.06 -0.08 29 1 0.02 0.11 -0.19 0.03 -0.05 0.01 0.03 -0.14 0.08 30 1 -0.05 -0.09 -0.13 0.03 0.06 0.02 0.08 0.15 0.08 31 1 -0.11 -0.22 -0.19 0.02 -0.01 0.01 0.08 0.08 0.09 16 17 18 A A A Frequencies -- 597.6454 610.4392 650.1488 Red. masses -- 4.4389 3.0532 2.5061 Frc consts -- 0.9341 0.6703 0.6241 IR Inten -- 8.3687 1.1308 1.1059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.02 -0.05 0.10 0.04 -0.07 -0.03 0.03 2 6 -0.09 0.01 -0.02 -0.08 0.08 0.02 -0.06 -0.05 -0.02 3 6 0.03 -0.12 0.12 -0.03 -0.06 0.18 -0.04 0.10 0.01 4 6 -0.07 -0.12 -0.04 0.04 -0.06 0.03 0.10 0.18 0.07 5 6 -0.06 0.06 0.00 0.06 0.15 -0.07 0.00 -0.06 0.00 6 6 0.01 -0.02 0.01 0.09 -0.02 -0.05 -0.01 -0.03 -0.01 7 6 -0.05 0.01 -0.01 0.05 -0.09 -0.08 0.08 -0.04 -0.05 8 6 -0.05 0.06 -0.02 -0.10 0.05 -0.12 -0.02 -0.02 -0.04 9 6 0.20 -0.04 0.07 0.02 -0.06 -0.01 -0.06 0.01 -0.04 10 8 0.19 0.14 0.06 -0.07 -0.04 -0.06 0.09 0.02 0.07 11 6 0.11 -0.12 -0.10 -0.03 0.03 0.04 0.07 -0.05 -0.05 12 8 -0.20 0.04 -0.09 0.08 -0.02 0.04 -0.08 0.02 -0.04 13 6 -0.01 0.02 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 14 1 -0.10 0.00 0.03 0.00 0.00 0.12 0.03 0.02 0.03 15 1 -0.05 0.02 0.03 -0.06 -0.05 0.10 -0.14 -0.16 -0.07 16 1 -0.12 -0.23 -0.23 0.11 -0.18 -0.01 0.25 0.20 0.30 17 1 0.06 0.09 -0.10 -0.06 0.12 0.02 -0.18 0.07 0.14 18 1 -0.04 0.18 0.03 0.20 0.30 -0.04 0.04 0.00 0.01 19 1 -0.01 -0.03 0.09 0.04 0.04 0.13 0.01 -0.11 0.06 20 1 -0.02 0.04 0.00 0.27 -0.14 -0.04 0.05 -0.18 0.01 21 1 -0.13 -0.19 -0.02 -0.02 -0.01 0.18 0.03 0.09 0.12 22 1 -0.12 0.12 -0.03 0.10 -0.35 -0.11 0.23 -0.42 -0.04 23 1 0.14 0.03 -0.01 -0.06 -0.05 0.22 -0.32 -0.04 0.18 24 1 -0.04 0.00 -0.02 -0.11 -0.03 0.15 -0.05 0.08 0.10 25 1 -0.08 0.08 -0.02 -0.32 0.00 -0.22 -0.06 -0.14 -0.12 26 1 0.24 -0.10 0.04 0.13 -0.11 -0.06 -0.14 -0.06 0.01 27 1 -0.01 -0.12 0.08 -0.03 0.03 0.02 0.11 -0.05 -0.06 28 1 0.20 -0.34 -0.14 -0.03 0.06 0.06 0.05 -0.04 -0.06 29 1 0.06 -0.23 0.07 -0.02 0.09 -0.02 0.02 -0.10 0.02 30 1 0.10 0.22 0.10 -0.04 -0.08 -0.03 0.04 0.10 0.04 31 1 0.07 0.04 0.08 -0.03 -0.01 -0.03 0.03 0.01 0.03 19 20 21 A A A Frequencies -- 651.0699 725.2457 830.4820 Red. masses -- 2.3452 2.5349 2.1897 Frc consts -- 0.5857 0.7856 0.8898 IR Inten -- 0.0780 6.3451 0.1492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 0.02 -0.12 -0.09 -0.01 -0.12 -0.04 -0.07 2 6 -0.09 0.04 -0.06 -0.02 -0.02 -0.11 0.15 0.03 -0.06 3 6 -0.02 0.02 0.00 0.10 0.00 0.00 -0.02 0.04 0.11 4 6 -0.01 0.05 0.02 0.02 0.12 0.01 0.06 0.01 0.10 5 6 0.02 0.17 -0.09 -0.02 0.00 -0.01 0.03 0.03 0.03 6 6 0.05 -0.02 -0.07 0.01 -0.07 0.05 -0.02 -0.01 0.02 7 6 -0.03 0.03 0.05 -0.01 0.02 -0.02 0.03 -0.09 0.02 8 6 0.09 -0.12 0.11 -0.01 0.00 0.03 -0.12 -0.03 -0.06 9 6 -0.02 -0.04 -0.03 0.17 -0.05 0.11 -0.03 0.01 -0.03 10 8 0.00 -0.03 0.04 -0.05 0.04 -0.08 0.01 0.00 0.01 11 6 0.00 -0.01 0.00 -0.06 0.03 0.02 0.01 -0.01 0.00 12 8 -0.01 0.00 -0.01 0.05 -0.01 0.03 -0.01 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 -0.08 -0.12 0.02 -0.34 -0.10 -0.06 0.22 0.12 -0.09 15 1 -0.15 -0.04 -0.10 -0.02 -0.07 -0.09 0.04 -0.05 -0.15 16 1 -0.08 0.08 -0.03 0.07 0.23 0.19 -0.06 -0.10 -0.17 17 1 0.07 0.04 0.00 -0.17 0.06 0.06 0.22 0.28 0.03 18 1 0.18 0.35 -0.06 -0.12 0.11 0.03 -0.17 -0.08 0.01 19 1 -0.02 0.06 0.14 0.02 -0.06 0.02 -0.05 0.20 -0.14 20 1 0.32 -0.24 -0.05 -0.16 0.26 0.00 -0.17 -0.03 0.03 21 1 -0.08 0.05 0.29 -0.09 -0.35 -0.26 0.05 0.01 -0.07 22 1 -0.07 0.30 0.09 0.06 -0.07 0.02 -0.06 0.27 0.06 23 1 0.06 -0.02 -0.27 -0.18 0.01 -0.02 0.26 -0.11 -0.23 24 1 0.10 -0.02 -0.13 -0.04 0.15 -0.03 -0.16 0.29 -0.32 25 1 0.31 -0.09 0.19 0.11 -0.06 0.04 0.22 0.05 0.10 26 1 -0.04 -0.11 0.00 0.35 0.02 0.00 -0.01 -0.05 -0.03 27 1 0.05 -0.01 -0.03 -0.18 0.03 0.11 0.03 -0.01 -0.01 28 1 -0.03 0.03 -0.01 0.04 -0.08 0.03 0.00 0.01 0.00 29 1 0.01 -0.02 0.00 -0.01 0.07 -0.02 0.00 -0.01 0.00 30 1 0.01 0.02 0.01 -0.03 -0.06 -0.02 0.00 0.01 0.00 31 1 0.01 0.00 0.01 -0.02 -0.01 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 848.2497 870.1883 885.9749 Red. masses -- 1.9907 2.4041 2.3539 Frc consts -- 0.8439 1.0726 1.0886 IR Inten -- 0.4007 2.7487 1.6204 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.08 0.03 0.18 0.13 0.02 -0.01 -0.03 2 6 -0.10 0.07 0.07 -0.14 0.00 -0.01 -0.09 0.02 0.04 3 6 -0.09 -0.02 0.01 0.05 0.02 -0.06 0.01 0.02 -0.06 4 6 -0.01 0.03 0.01 0.12 -0.02 -0.03 0.12 0.04 0.11 5 6 0.07 0.07 0.09 0.02 -0.01 0.02 -0.05 -0.10 -0.01 6 6 0.12 -0.04 0.00 0.06 0.01 0.03 0.04 -0.02 -0.03 7 6 -0.01 0.07 0.05 -0.07 -0.09 -0.05 -0.05 0.05 0.12 8 6 0.02 0.00 -0.03 -0.07 -0.05 0.03 -0.06 -0.04 -0.18 9 6 -0.01 -0.09 -0.04 0.00 -0.06 -0.05 0.01 0.02 0.06 10 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 -0.03 11 6 0.02 -0.01 0.00 -0.02 0.01 0.01 0.00 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 -0.13 -0.04 -0.02 0.24 0.08 -0.06 -0.27 0.12 15 1 -0.33 0.01 -0.17 -0.09 0.03 0.03 0.01 0.15 0.12 16 1 0.02 0.03 0.04 0.17 0.09 0.15 -0.09 0.10 -0.11 17 1 0.02 -0.07 0.02 -0.05 -0.15 0.02 0.49 -0.02 0.05 18 1 -0.25 -0.38 -0.01 -0.15 -0.07 0.02 0.19 0.03 0.00 19 1 0.13 0.32 -0.39 0.23 -0.07 -0.14 -0.06 -0.23 0.20 20 1 -0.24 0.04 0.00 -0.16 0.07 0.03 0.22 0.09 -0.06 21 1 0.20 -0.11 -0.28 0.13 -0.02 -0.16 0.01 -0.03 0.01 22 1 0.00 -0.02 0.04 0.02 0.19 0.10 -0.20 0.23 0.05 23 1 -0.08 0.07 0.10 0.00 -0.14 -0.33 0.14 0.05 0.00 24 1 0.02 -0.06 0.09 -0.02 -0.10 -0.44 -0.02 -0.24 -0.18 25 1 -0.13 0.05 -0.05 0.31 0.04 0.21 -0.15 0.04 -0.16 26 1 -0.02 -0.10 -0.03 -0.06 -0.02 -0.02 0.01 0.10 0.05 27 1 0.00 -0.01 0.01 -0.02 0.01 0.00 -0.02 0.00 0.01 28 1 0.03 -0.02 0.00 -0.02 0.01 0.01 0.03 -0.03 -0.01 29 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 906.5194 918.4118 938.9509 Red. masses -- 1.6035 2.7624 2.0382 Frc consts -- 0.7764 1.3728 1.0587 IR Inten -- 2.0453 1.4866 1.1314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.02 0.00 -0.05 0.06 0.02 -0.06 -0.09 2 6 -0.05 0.01 -0.06 0.04 -0.09 -0.07 -0.04 0.03 0.02 3 6 0.04 0.01 -0.02 0.09 -0.04 0.01 0.07 -0.04 0.06 4 6 -0.06 0.04 0.08 0.07 -0.03 0.03 -0.01 0.04 -0.04 5 6 0.01 -0.03 0.01 0.05 0.08 -0.01 -0.06 -0.10 0.07 6 6 0.02 0.02 0.03 -0.11 0.14 0.06 0.02 0.13 -0.07 7 6 0.05 -0.09 -0.02 -0.09 0.16 0.04 0.01 -0.04 0.00 8 6 0.10 0.01 0.01 -0.03 -0.02 -0.08 -0.05 0.06 0.02 9 6 -0.01 -0.02 -0.06 0.06 -0.06 -0.12 0.08 -0.03 -0.04 10 8 0.01 -0.01 0.02 0.00 -0.02 0.06 0.00 -0.03 0.03 11 6 -0.02 0.01 0.02 -0.05 0.02 0.04 -0.04 0.03 0.04 12 8 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.02 13 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 14 1 -0.32 -0.08 0.03 -0.06 -0.07 0.06 -0.14 -0.18 -0.05 15 1 0.14 0.10 0.13 0.08 -0.16 -0.01 -0.10 0.22 -0.10 16 1 -0.34 0.09 -0.23 0.07 -0.06 -0.01 0.04 0.12 0.12 17 1 0.18 0.31 -0.01 0.22 -0.08 0.01 -0.24 0.06 0.01 18 1 -0.17 0.01 0.04 -0.15 0.04 -0.01 0.08 -0.20 0.03 19 1 0.18 -0.09 -0.09 0.30 0.01 -0.21 -0.01 -0.10 0.02 20 1 -0.16 0.00 0.04 -0.23 -0.17 0.12 0.23 -0.17 -0.04 21 1 0.14 0.07 -0.10 -0.13 0.19 0.17 0.12 0.41 0.23 22 1 -0.22 0.01 -0.21 -0.08 -0.11 -0.03 0.08 0.12 0.10 23 1 0.20 -0.09 -0.10 -0.19 0.20 0.29 0.06 -0.06 -0.11 24 1 0.09 -0.05 0.34 -0.01 -0.15 -0.10 -0.06 0.16 -0.05 25 1 -0.18 -0.07 -0.13 -0.04 -0.21 -0.19 -0.01 0.27 0.15 26 1 -0.04 -0.06 -0.04 0.09 -0.25 -0.12 0.19 -0.28 -0.08 27 1 0.01 0.01 -0.01 -0.02 0.02 0.00 0.01 0.03 0.04 28 1 -0.05 0.03 0.01 -0.11 0.06 0.03 -0.08 0.04 0.03 29 1 0.00 -0.02 0.00 -0.01 -0.04 0.01 -0.01 -0.05 0.01 30 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 31 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 28 29 30 A A A Frequencies -- 943.7431 961.9201 975.6479 Red. masses -- 4.1261 1.8756 2.3114 Frc consts -- 2.1652 1.0225 1.2963 IR Inten -- 29.3037 0.8154 7.7795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.03 -0.02 0.05 0.03 0.03 -0.12 2 6 0.01 0.00 0.00 -0.05 -0.05 0.07 0.01 0.01 0.05 3 6 -0.02 0.01 -0.01 0.03 0.08 -0.07 -0.05 -0.05 0.03 4 6 0.00 -0.01 0.00 -0.07 0.01 -0.04 0.06 0.05 0.02 5 6 -0.02 0.01 -0.01 0.08 0.03 -0.03 0.13 0.00 -0.06 6 6 0.03 -0.06 0.00 -0.10 -0.01 0.02 -0.14 0.03 0.07 7 6 0.00 0.01 0.00 0.08 -0.08 0.04 -0.05 -0.04 -0.02 8 6 0.00 -0.02 0.00 -0.05 0.05 -0.05 0.04 0.02 0.03 9 6 0.01 0.04 0.00 0.05 -0.01 0.02 -0.08 -0.08 0.07 10 8 0.01 -0.03 -0.02 0.01 0.00 0.00 -0.02 0.05 -0.05 11 6 0.09 0.21 0.23 -0.02 0.02 0.00 0.09 0.01 -0.01 12 8 -0.05 0.13 -0.19 0.00 0.01 0.00 -0.01 0.02 -0.01 13 6 -0.05 -0.30 -0.02 0.00 -0.01 0.00 0.00 -0.03 0.00 14 1 0.08 0.05 0.01 0.19 -0.01 0.08 -0.34 -0.19 -0.08 15 1 0.00 -0.01 0.00 -0.32 -0.31 -0.16 0.16 -0.04 0.24 16 1 0.01 -0.05 -0.02 -0.26 0.30 0.02 0.14 -0.04 0.04 17 1 0.03 -0.01 0.00 -0.07 -0.07 -0.03 0.00 0.03 0.04 18 1 -0.02 0.07 0.01 0.18 -0.11 -0.08 0.23 -0.07 -0.09 19 1 -0.11 0.03 0.06 0.15 0.02 -0.09 0.28 -0.08 -0.09 20 1 0.01 0.09 -0.02 -0.04 -0.10 0.03 -0.06 0.00 0.08 21 1 0.01 -0.15 -0.11 -0.28 -0.14 0.14 -0.26 -0.04 0.17 22 1 0.01 -0.03 0.00 -0.03 0.13 0.00 -0.02 0.10 0.04 23 1 -0.02 0.02 0.04 0.45 -0.04 0.06 -0.18 -0.10 -0.31 24 1 0.01 -0.02 -0.01 -0.07 0.13 0.02 0.06 -0.10 0.04 25 1 0.02 -0.06 -0.02 -0.06 0.06 -0.05 -0.10 0.30 0.13 26 1 -0.06 0.15 0.03 0.07 -0.02 0.01 -0.05 -0.12 0.05 27 1 0.11 0.24 0.46 -0.05 0.02 0.04 0.01 0.01 0.09 28 1 0.07 0.03 0.15 0.00 -0.01 0.00 0.17 -0.10 -0.01 29 1 -0.07 -0.49 0.05 0.00 0.00 0.00 0.00 -0.04 0.00 30 1 -0.01 -0.21 0.04 0.00 -0.02 0.00 0.00 -0.03 0.00 31 1 0.00 -0.16 0.04 -0.01 -0.01 0.00 -0.01 -0.03 0.00 31 32 33 A A A Frequencies -- 1012.9358 1025.5902 1036.7975 Red. masses -- 1.7128 2.2250 1.3935 Frc consts -- 1.0354 1.3789 0.8825 IR Inten -- 2.4625 17.3649 6.3988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.03 0.00 0.08 -0.04 -0.04 -0.02 2 6 0.02 -0.02 0.06 0.05 0.04 -0.04 -0.04 -0.04 0.02 3 6 0.00 0.01 -0.04 0.07 0.05 -0.02 -0.02 -0.03 -0.07 4 6 0.10 -0.03 0.07 0.01 -0.05 -0.01 0.00 0.03 0.03 5 6 -0.01 0.01 0.03 -0.02 -0.02 0.03 -0.02 0.03 0.01 6 6 -0.01 -0.01 -0.04 0.02 0.07 -0.02 0.02 0.06 0.00 7 6 -0.10 -0.03 -0.09 -0.02 0.01 -0.02 0.01 0.00 -0.01 8 6 0.04 0.07 0.06 0.00 0.01 0.01 0.00 0.00 0.02 9 6 0.07 0.05 0.00 -0.12 -0.15 0.12 0.02 -0.09 0.02 10 8 0.01 -0.02 0.02 -0.05 0.06 -0.07 0.02 0.00 -0.01 11 6 -0.04 0.01 0.01 0.10 0.01 -0.05 -0.03 0.02 -0.03 12 8 0.00 0.00 0.00 0.00 0.02 0.01 0.01 0.01 0.01 13 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 -0.02 0.01 14 1 -0.05 0.15 -0.12 -0.08 0.11 -0.01 0.64 0.36 -0.10 15 1 -0.34 -0.22 -0.28 -0.24 -0.05 -0.34 0.29 0.27 0.30 16 1 0.00 -0.05 -0.09 -0.13 0.09 -0.03 -0.05 0.04 -0.03 17 1 0.37 -0.11 0.02 0.11 -0.13 -0.02 0.06 0.09 0.01 18 1 0.11 -0.14 -0.02 -0.02 -0.02 0.03 0.07 -0.05 -0.02 19 1 -0.16 0.13 0.02 -0.08 0.04 0.02 0.09 -0.03 -0.04 20 1 0.10 -0.05 -0.03 0.17 0.09 -0.02 0.11 0.09 -0.01 21 1 -0.12 -0.05 0.09 0.22 0.32 0.07 -0.11 -0.04 0.06 22 1 -0.28 -0.07 -0.25 -0.15 -0.08 -0.15 -0.04 -0.04 -0.06 23 1 -0.25 -0.08 -0.25 0.10 0.05 0.15 -0.12 -0.02 -0.06 24 1 0.01 0.15 0.23 -0.02 0.07 0.05 -0.03 0.16 0.10 25 1 -0.09 0.01 -0.01 0.05 -0.25 -0.12 0.00 -0.04 0.00 26 1 0.06 0.10 0.00 -0.09 -0.34 0.12 0.00 -0.08 0.02 27 1 -0.03 0.01 -0.02 -0.01 0.02 0.14 -0.08 0.03 0.07 28 1 -0.07 0.04 0.01 0.24 -0.20 -0.05 0.05 -0.08 -0.03 29 1 0.00 0.01 0.00 0.01 0.02 -0.01 0.00 0.04 -0.01 30 1 0.00 0.01 0.00 -0.01 -0.06 -0.01 -0.01 -0.03 -0.01 31 1 0.00 0.00 0.00 -0.02 -0.05 -0.01 -0.02 -0.03 -0.01 34 35 36 A A A Frequencies -- 1059.3766 1077.0935 1090.2325 Red. masses -- 1.9703 3.6577 2.1879 Frc consts -- 1.3028 2.5002 1.5322 IR Inten -- 7.9714 345.0155 30.2250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 -0.03 0.04 0.03 -0.01 -0.04 -0.10 0.05 2 6 -0.04 0.11 -0.02 0.04 -0.07 0.00 -0.02 0.13 -0.06 3 6 -0.02 0.04 0.01 -0.04 0.00 0.01 0.04 0.06 0.09 4 6 -0.04 -0.05 0.01 -0.01 0.01 0.00 0.05 -0.06 -0.08 5 6 0.09 -0.08 0.04 -0.03 0.05 0.01 0.05 -0.08 -0.07 6 6 -0.07 -0.03 -0.04 0.01 0.00 -0.01 -0.03 -0.06 0.04 7 6 0.04 0.05 0.01 0.01 -0.01 0.00 -0.08 -0.01 0.00 8 6 0.02 -0.10 0.02 0.00 0.01 -0.01 0.04 0.06 0.01 9 6 0.05 0.05 0.05 -0.08 -0.02 0.06 -0.06 0.05 0.00 10 8 0.04 -0.02 0.00 0.23 -0.05 -0.02 0.06 -0.01 0.00 11 6 -0.05 0.02 -0.02 -0.25 0.08 -0.17 -0.06 0.00 -0.02 12 8 0.01 0.01 0.01 0.04 0.11 0.07 0.01 0.02 0.01 13 6 0.00 -0.02 0.01 0.00 -0.13 0.05 0.00 -0.02 0.00 14 1 -0.15 0.27 -0.17 -0.30 -0.18 0.04 0.47 -0.17 0.23 15 1 -0.07 0.37 -0.14 0.01 -0.33 0.06 0.00 0.29 -0.08 16 1 0.00 -0.18 -0.08 0.08 -0.10 0.00 0.09 0.05 0.10 17 1 0.05 0.02 -0.02 -0.05 0.05 0.00 0.00 -0.30 -0.03 18 1 0.22 -0.35 -0.05 -0.15 0.09 0.04 0.00 0.14 -0.01 19 1 0.19 -0.04 -0.13 -0.17 0.15 0.02 0.22 -0.25 0.00 20 1 0.03 -0.23 -0.01 -0.03 -0.03 -0.01 -0.19 -0.06 0.05 21 1 -0.17 -0.02 0.17 0.14 0.13 -0.02 0.12 0.01 -0.12 22 1 0.08 -0.12 0.00 0.08 0.03 0.07 -0.14 0.07 -0.03 23 1 -0.04 0.07 0.17 0.04 -0.02 -0.03 -0.05 -0.03 -0.11 24 1 0.04 -0.12 -0.12 0.03 -0.15 -0.08 -0.01 0.17 0.27 25 1 0.18 -0.31 -0.05 -0.03 0.13 0.04 -0.15 0.13 -0.01 26 1 0.13 -0.03 0.02 -0.10 -0.03 0.05 0.02 0.01 -0.04 27 1 -0.06 0.03 0.05 -0.19 0.13 0.23 0.01 0.01 -0.01 28 1 -0.01 -0.03 -0.02 -0.02 -0.22 -0.17 -0.04 0.02 -0.01 29 1 0.00 0.04 -0.01 0.00 0.28 -0.08 0.00 0.02 -0.01 30 1 0.00 -0.02 -0.01 -0.01 -0.12 -0.08 0.01 0.01 -0.01 31 1 -0.01 -0.03 -0.01 -0.09 -0.18 -0.04 -0.01 -0.02 0.00 37 38 39 A A A Frequencies -- 1099.5365 1101.5070 1134.3302 Red. masses -- 1.7689 2.3474 2.9463 Frc consts -- 1.2600 1.6781 2.2336 IR Inten -- 5.2147 0.4379 110.4057 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.00 0.13 -0.07 0.05 0.01 -0.01 0.00 2 6 0.02 0.07 0.05 -0.08 -0.07 -0.10 -0.01 -0.02 -0.03 3 6 0.00 -0.02 -0.05 0.05 0.02 -0.03 0.01 0.01 0.01 4 6 -0.04 -0.01 0.08 0.01 -0.03 0.06 0.01 0.00 -0.01 5 6 -0.02 -0.03 -0.07 0.04 0.06 0.07 0.02 0.02 0.03 6 6 0.01 0.02 0.09 -0.01 -0.06 -0.10 -0.01 -0.01 -0.01 7 6 0.03 0.03 -0.06 0.00 0.01 -0.07 -0.01 0.00 0.00 8 6 -0.08 -0.01 0.05 -0.10 0.06 0.05 -0.01 0.01 0.00 9 6 -0.03 -0.08 -0.07 -0.04 0.10 0.08 -0.09 -0.06 0.11 10 8 0.04 0.00 0.00 -0.04 0.00 -0.01 0.17 0.01 -0.10 11 6 -0.04 0.01 0.01 0.04 -0.01 -0.02 -0.12 0.04 0.17 12 8 0.00 -0.01 0.00 0.00 0.01 0.01 -0.02 -0.12 -0.06 13 6 0.00 0.01 0.00 0.00 -0.01 0.01 -0.02 0.12 -0.09 14 1 -0.08 -0.23 0.10 -0.08 -0.36 0.18 -0.06 0.03 -0.04 15 1 -0.25 0.18 -0.31 0.26 0.33 0.15 0.09 0.01 0.07 16 1 -0.04 -0.22 -0.14 -0.02 -0.13 -0.10 0.00 0.03 0.01 17 1 0.05 0.28 0.02 0.10 0.17 0.01 -0.03 0.01 0.00 18 1 0.22 0.10 -0.05 -0.13 -0.19 0.01 0.03 -0.11 -0.01 19 1 0.13 -0.25 0.09 0.11 0.18 -0.20 -0.08 0.15 -0.04 20 1 0.03 0.30 0.04 -0.02 -0.29 -0.06 0.12 0.06 -0.03 21 1 -0.06 -0.15 -0.09 -0.06 -0.02 0.08 0.01 0.06 0.05 22 1 0.10 -0.14 -0.05 0.01 -0.11 -0.09 -0.03 0.00 -0.02 23 1 -0.11 0.05 0.11 -0.07 0.03 0.07 0.07 0.02 0.06 24 1 -0.12 0.28 -0.10 -0.13 0.30 -0.04 0.01 -0.05 -0.02 25 1 0.17 -0.05 0.10 0.10 0.04 0.10 0.01 -0.03 -0.01 26 1 -0.13 0.12 -0.04 -0.11 0.07 0.13 -0.05 -0.08 0.08 27 1 -0.05 0.01 -0.02 0.04 0.00 0.04 -0.12 -0.02 -0.29 28 1 -0.01 0.02 0.02 0.04 -0.04 -0.04 0.08 0.35 0.36 29 1 0.00 -0.01 0.00 0.01 0.03 -0.01 -0.05 -0.40 0.11 30 1 0.00 0.02 0.01 0.00 -0.03 -0.01 0.04 0.22 0.14 31 1 0.01 0.02 0.00 -0.01 -0.03 -0.01 0.12 0.34 0.08 40 41 42 A A A Frequencies -- 1163.0269 1177.2610 1181.5573 Red. masses -- 1.5350 1.7976 1.3234 Frc consts -- 1.2233 1.4679 1.0886 IR Inten -- 38.6301 58.7839 8.4197 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.04 0.03 -0.04 -0.01 -0.01 0.01 2 6 0.01 0.02 0.03 -0.01 0.00 0.02 0.00 0.00 0.00 3 6 -0.05 0.08 -0.05 -0.03 0.02 0.01 0.01 0.00 -0.01 4 6 -0.07 -0.01 0.03 -0.03 0.01 -0.01 0.00 0.00 0.01 5 6 -0.02 -0.02 -0.03 -0.01 0.00 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.05 0.01 0.00 0.04 0.01 0.00 -0.01 0.00 0.00 8 6 -0.01 -0.04 -0.01 -0.03 -0.04 0.01 0.01 0.01 0.00 9 6 0.06 0.00 0.05 0.01 -0.01 0.02 0.00 0.00 0.00 10 8 0.00 -0.02 -0.01 -0.01 0.04 -0.02 0.00 -0.01 0.00 11 6 0.02 0.06 0.02 -0.04 -0.13 0.00 0.01 0.04 0.01 12 8 -0.02 -0.07 -0.02 0.07 0.12 0.04 0.05 -0.05 -0.04 13 6 0.01 0.05 0.00 -0.07 -0.08 -0.02 -0.11 0.04 0.06 14 1 0.08 -0.14 0.12 -0.07 0.00 -0.05 0.02 0.00 0.02 15 1 0.00 -0.23 0.10 0.07 -0.10 0.15 -0.02 0.01 -0.03 16 1 0.01 -0.22 -0.09 -0.10 0.10 -0.01 0.03 -0.05 -0.01 17 1 0.25 -0.22 -0.01 0.23 -0.31 -0.01 -0.05 0.08 0.00 18 1 -0.24 0.21 0.06 -0.05 0.07 0.01 0.00 -0.01 0.00 19 1 0.11 -0.15 0.03 0.01 -0.05 0.03 0.00 0.01 -0.01 20 1 -0.18 -0.24 0.03 -0.07 -0.04 0.02 0.02 0.01 0.00 21 1 0.19 0.20 -0.03 0.08 0.06 -0.02 -0.01 0.00 0.01 22 1 0.15 -0.04 0.06 -0.04 -0.07 -0.09 0.02 0.02 0.03 23 1 -0.28 -0.06 -0.22 -0.08 -0.01 -0.04 0.01 0.00 0.00 24 1 -0.05 0.17 0.04 -0.09 0.27 0.01 0.02 -0.07 0.00 25 1 0.01 0.10 0.07 0.11 -0.13 0.00 -0.03 0.05 0.00 26 1 0.14 -0.30 0.05 0.21 -0.13 -0.08 -0.02 0.01 0.01 27 1 -0.14 0.06 0.11 0.23 -0.12 -0.26 -0.04 0.04 0.09 28 1 0.08 -0.11 -0.01 -0.09 0.27 0.12 -0.02 -0.07 -0.05 29 1 -0.01 0.05 0.01 0.04 -0.33 0.00 0.23 -0.02 -0.13 30 1 -0.03 -0.04 -0.01 0.12 0.31 0.06 0.19 0.60 -0.18 31 1 -0.02 0.03 -0.02 0.14 -0.08 0.09 0.12 -0.64 0.00 43 44 45 A A A Frequencies -- 1188.2137 1207.9784 1225.3555 Red. masses -- 1.5194 1.5172 1.3701 Frc consts -- 1.2639 1.3044 1.2121 IR Inten -- 20.9583 1.4139 0.6855 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.06 0.00 0.07 0.06 0.01 0.01 -0.02 2 6 -0.02 0.00 0.00 0.05 -0.03 -0.08 0.07 -0.01 0.06 3 6 -0.03 -0.03 0.09 -0.03 -0.01 0.03 -0.04 -0.04 0.01 4 6 0.02 0.03 -0.05 -0.05 0.03 -0.03 0.03 0.03 -0.02 5 6 0.01 0.00 -0.02 -0.01 0.00 0.07 -0.06 0.01 0.01 6 6 0.00 -0.01 0.03 0.02 0.03 -0.02 0.05 0.03 -0.08 7 6 0.00 0.00 0.00 0.03 -0.01 0.08 -0.02 -0.02 0.01 8 6 -0.04 -0.04 0.03 0.02 -0.02 -0.07 0.00 0.00 0.01 9 6 -0.02 0.01 -0.04 -0.01 -0.04 -0.03 0.00 0.02 0.04 10 8 0.02 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 11 6 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 12 8 -0.03 -0.06 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.02 0.04 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 14 1 -0.17 0.01 -0.12 -0.07 -0.21 0.24 -0.07 0.05 -0.06 15 1 0.13 0.03 0.17 0.02 0.16 -0.19 -0.08 0.09 -0.15 16 1 -0.15 0.36 0.08 0.06 -0.06 0.02 0.04 0.08 0.05 17 1 0.14 -0.37 -0.01 0.08 -0.27 -0.01 -0.09 0.01 0.01 18 1 0.07 -0.01 -0.02 0.03 -0.16 0.02 -0.32 0.21 0.09 19 1 -0.09 0.04 0.04 0.03 0.07 -0.08 0.50 -0.35 -0.10 20 1 0.00 0.07 0.01 0.26 0.19 -0.06 -0.12 -0.27 -0.03 21 1 0.03 -0.02 -0.04 -0.31 -0.23 0.10 -0.24 -0.18 0.08 22 1 -0.22 -0.06 -0.21 0.07 0.10 0.14 -0.13 0.03 -0.06 23 1 0.12 0.04 0.12 -0.28 -0.13 -0.36 0.16 0.02 0.09 24 1 -0.11 0.36 0.03 -0.05 0.25 0.19 -0.01 0.05 0.02 25 1 0.15 -0.30 -0.06 -0.05 -0.06 -0.12 0.02 -0.13 -0.06 26 1 -0.01 0.03 -0.04 -0.08 0.08 -0.01 -0.22 0.07 0.15 27 1 -0.07 0.07 0.14 -0.03 0.00 0.00 -0.06 0.01 0.01 28 1 -0.01 -0.13 -0.08 0.01 0.00 0.00 0.06 -0.01 0.01 29 1 0.03 0.21 -0.04 0.00 -0.01 0.00 0.00 -0.10 0.01 30 1 -0.03 -0.06 -0.09 0.00 0.01 0.00 0.02 0.06 0.03 31 1 -0.06 -0.12 -0.06 0.00 0.01 0.00 0.03 0.04 0.03 46 47 48 A A A Frequencies -- 1241.5332 1248.0216 1266.1882 Red. masses -- 1.6554 1.6476 1.2921 Frc consts -- 1.5034 1.5119 1.2205 IR Inten -- 18.0895 1.1199 2.8132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.03 -0.02 0.04 0.01 -0.02 2 6 0.02 0.00 0.01 0.01 -0.01 -0.04 -0.02 -0.01 0.01 3 6 0.00 0.01 -0.01 -0.07 0.17 0.03 -0.02 0.07 -0.04 4 6 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.03 0.00 -0.02 5 6 -0.02 0.01 0.01 -0.03 -0.02 0.05 -0.01 0.01 -0.01 6 6 0.02 0.00 -0.02 0.04 0.03 0.00 0.00 0.00 0.02 7 6 0.01 0.00 -0.01 -0.03 -0.02 -0.07 -0.08 -0.04 0.07 8 6 0.00 0.00 0.00 0.01 0.01 0.05 0.02 -0.01 -0.02 9 6 -0.03 -0.02 0.04 0.00 -0.03 -0.05 0.02 -0.01 0.01 10 8 0.03 0.04 -0.05 -0.01 -0.01 0.02 -0.01 0.01 0.00 11 6 -0.03 -0.09 0.09 0.01 0.01 -0.01 0.00 -0.01 0.01 12 8 -0.04 0.02 -0.10 0.00 0.00 0.01 0.00 0.01 -0.01 13 6 0.06 0.00 0.11 0.00 0.00 -0.01 0.01 0.00 0.01 14 1 -0.01 0.04 -0.03 -0.03 -0.13 0.04 -0.08 -0.02 -0.03 15 1 -0.01 -0.01 -0.02 0.15 -0.10 0.16 0.04 -0.04 0.08 16 1 -0.02 -0.01 -0.01 0.12 -0.17 -0.03 0.40 -0.41 0.02 17 1 0.05 -0.03 0.00 0.14 -0.19 -0.01 -0.28 0.27 0.00 18 1 -0.10 0.04 0.03 -0.07 -0.06 0.04 0.07 -0.02 -0.03 19 1 0.17 -0.10 -0.05 0.10 -0.08 -0.03 -0.06 0.01 0.04 20 1 0.04 0.00 -0.02 0.25 0.23 -0.04 -0.04 0.00 0.02 21 1 -0.10 -0.08 0.04 -0.30 -0.31 0.04 0.07 0.04 -0.03 22 1 0.04 -0.01 0.02 -0.05 -0.08 -0.11 -0.16 0.13 0.05 23 1 -0.02 0.00 -0.01 0.32 0.08 0.28 0.19 -0.01 0.03 24 1 0.02 -0.07 -0.03 0.06 -0.23 -0.08 -0.06 0.37 0.23 25 1 -0.01 0.06 0.02 0.00 0.18 0.15 0.04 -0.33 -0.19 26 1 0.06 -0.07 -0.01 0.18 -0.22 -0.13 0.10 -0.12 -0.03 27 1 0.34 -0.08 -0.18 -0.06 0.01 0.03 0.02 -0.01 -0.03 28 1 -0.24 0.25 0.10 0.02 -0.03 -0.02 -0.02 0.03 0.02 29 1 0.04 0.55 -0.07 -0.01 -0.05 0.01 0.00 0.05 0.00 30 1 -0.07 -0.25 -0.23 0.00 0.02 0.02 0.00 -0.02 -0.02 31 1 -0.19 -0.28 -0.14 0.02 0.03 0.01 -0.02 -0.02 -0.01 49 50 51 A A A Frequencies -- 1284.8948 1293.4494 1317.8645 Red. masses -- 1.4635 1.6825 1.4146 Frc consts -- 1.4235 1.6585 1.4475 IR Inten -- 1.0120 2.5705 2.8757 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.07 0.02 -0.07 0.00 -0.02 0.02 -0.02 2 6 0.03 -0.07 0.00 -0.03 -0.03 0.05 -0.02 -0.01 -0.01 3 6 -0.08 -0.01 -0.01 0.14 0.07 0.05 0.04 0.05 0.03 4 6 -0.02 0.08 0.00 -0.05 -0.03 0.01 0.02 -0.07 0.00 5 6 0.00 0.02 -0.06 -0.05 0.05 0.00 -0.03 -0.03 -0.02 6 6 0.04 0.02 0.04 0.02 -0.05 0.01 0.10 0.08 0.02 7 6 0.01 -0.05 -0.01 -0.01 0.00 -0.01 -0.01 0.03 -0.01 8 6 -0.01 0.07 -0.01 0.01 0.00 -0.06 0.02 -0.05 -0.01 9 6 0.01 0.01 0.02 -0.07 0.03 -0.03 -0.01 0.01 0.00 10 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.02 11 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 14 1 -0.18 0.16 -0.11 -0.30 0.46 -0.44 -0.01 -0.05 0.03 15 1 0.01 0.57 -0.25 0.00 0.00 0.09 0.02 -0.10 0.07 16 1 0.11 -0.10 0.00 0.00 -0.13 -0.03 -0.14 0.12 -0.01 17 1 0.17 -0.23 0.01 0.14 -0.11 -0.01 -0.06 0.09 -0.01 18 1 0.19 0.04 -0.07 0.07 -0.04 -0.03 0.28 -0.13 -0.07 19 1 -0.20 0.09 0.07 0.26 -0.15 -0.05 -0.25 0.06 0.11 20 1 -0.32 -0.17 0.09 0.07 0.14 -0.02 -0.42 -0.31 0.11 21 1 0.04 -0.02 -0.04 0.03 -0.06 -0.03 -0.25 -0.30 0.00 22 1 0.02 0.06 0.03 0.29 0.09 0.27 0.08 -0.02 0.05 23 1 0.09 -0.04 0.00 -0.11 -0.02 -0.09 -0.06 0.03 0.01 24 1 0.04 -0.22 -0.07 -0.04 0.16 0.08 -0.02 0.13 0.07 25 1 -0.03 -0.01 -0.06 -0.10 0.08 -0.06 -0.03 0.12 0.07 26 1 0.15 -0.26 -0.03 -0.04 -0.01 -0.04 -0.29 -0.20 0.18 27 1 0.01 0.00 0.00 0.02 0.03 0.06 -0.15 -0.04 -0.10 28 1 0.00 0.00 0.00 -0.03 -0.06 -0.06 0.11 0.05 0.08 29 1 0.00 0.00 0.00 -0.01 -0.05 0.01 0.01 0.04 -0.01 30 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.03 31 1 0.00 0.00 0.00 0.02 0.03 0.01 -0.01 -0.03 -0.01 52 53 54 A A A Frequencies -- 1333.4651 1339.1013 1341.8334 Red. masses -- 1.2398 1.3164 1.4229 Frc consts -- 1.2989 1.3908 1.5095 IR Inten -- 6.5358 0.7720 2.7731 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.04 0.04 0.02 -0.02 0.00 -0.03 2 6 0.01 -0.01 0.01 0.01 -0.03 -0.01 0.02 -0.02 -0.02 3 6 -0.01 0.02 -0.01 0.02 -0.02 0.00 0.02 0.03 0.02 4 6 0.03 -0.06 0.00 -0.02 0.04 -0.01 -0.01 0.00 -0.02 5 6 -0.01 0.00 0.00 -0.04 0.04 0.01 -0.11 0.08 0.02 6 6 0.03 0.01 0.01 0.00 -0.01 0.00 0.01 -0.04 0.02 7 6 0.02 0.01 0.03 -0.01 0.02 -0.01 0.06 0.00 0.05 8 6 -0.01 0.05 0.02 0.02 -0.10 -0.02 -0.03 0.05 0.03 9 6 -0.04 0.03 0.01 0.00 -0.03 0.02 -0.01 0.01 0.00 10 8 0.02 0.02 -0.02 0.01 0.02 -0.02 -0.01 -0.01 0.01 11 6 0.00 0.02 0.00 0.00 0.01 0.01 0.00 0.00 0.00 12 8 0.00 -0.04 0.03 0.00 -0.03 0.02 0.00 0.01 -0.01 13 6 0.00 0.01 -0.03 0.00 0.01 -0.02 0.00 0.00 0.01 14 1 0.02 -0.08 0.03 0.02 -0.03 0.08 0.06 -0.11 0.06 15 1 0.00 0.00 0.00 -0.01 0.03 -0.07 0.04 -0.12 0.03 16 1 -0.16 0.15 -0.02 0.16 -0.13 0.03 0.06 -0.06 0.01 17 1 -0.16 0.17 0.00 0.06 -0.08 -0.01 -0.06 -0.02 -0.02 18 1 0.00 0.00 0.00 0.26 -0.13 -0.07 0.47 -0.27 -0.14 19 1 0.00 -0.02 0.02 0.07 -0.02 -0.04 0.30 -0.18 -0.08 20 1 -0.03 0.00 0.01 -0.12 -0.10 0.02 -0.07 -0.03 0.02 21 1 -0.12 -0.15 -0.01 0.11 0.09 -0.02 0.20 0.09 -0.09 22 1 -0.01 -0.01 0.00 -0.17 -0.07 -0.17 -0.27 -0.08 -0.25 23 1 -0.20 -0.05 -0.18 0.17 0.07 0.19 -0.15 -0.07 -0.19 24 1 0.02 -0.11 -0.07 -0.04 0.17 0.10 0.05 -0.27 -0.16 25 1 0.04 -0.22 -0.12 -0.06 0.42 0.25 0.05 -0.14 -0.05 26 1 0.18 -0.27 -0.08 -0.03 0.17 0.02 0.01 0.00 0.00 27 1 0.43 0.09 0.26 0.35 0.06 0.18 -0.15 -0.03 -0.08 28 1 -0.44 -0.11 -0.27 -0.33 -0.07 -0.18 0.18 0.03 0.09 29 1 -0.02 -0.12 0.03 -0.02 -0.07 0.02 0.01 0.04 -0.01 30 1 -0.01 0.00 0.07 0.00 0.01 0.05 0.00 0.00 -0.02 31 1 0.04 0.05 0.02 0.02 0.04 0.01 -0.02 -0.01 -0.01 55 56 57 A A A Frequencies -- 1350.1793 1356.5447 1377.3017 Red. masses -- 1.3460 1.6033 1.3538 Frc consts -- 1.4457 1.7383 1.5131 IR Inten -- 0.9400 1.3197 13.9186 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.03 -0.06 0.02 0.02 -0.02 0.02 2 6 0.01 0.05 -0.04 -0.04 0.09 -0.02 0.01 -0.01 0.00 3 6 -0.02 -0.02 0.01 0.08 -0.02 0.01 -0.03 0.07 0.01 4 6 -0.02 0.04 0.03 -0.07 0.07 -0.02 0.02 -0.05 -0.01 5 6 -0.04 0.00 0.01 0.05 -0.07 0.00 0.00 -0.02 -0.01 6 6 0.01 0.02 -0.01 0.02 0.05 -0.01 0.02 0.04 -0.04 7 6 -0.06 -0.04 -0.06 0.06 -0.01 0.06 0.02 0.02 0.02 8 6 0.01 0.07 0.03 -0.05 0.05 0.01 -0.01 0.00 -0.01 9 6 0.03 -0.06 0.01 0.00 -0.02 -0.01 -0.04 -0.10 0.02 10 8 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 0.04 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 12 8 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 13 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.10 -0.11 0.08 -0.02 0.17 -0.15 -0.12 0.07 -0.08 15 1 0.06 -0.24 0.12 -0.01 -0.25 0.15 0.04 0.06 0.01 16 1 -0.02 -0.02 -0.03 0.30 -0.35 0.02 -0.08 0.06 -0.02 17 1 0.19 -0.16 0.02 0.09 -0.12 -0.02 -0.12 0.08 0.00 18 1 0.22 -0.14 -0.05 -0.15 0.06 0.06 -0.03 0.07 0.02 19 1 0.05 -0.05 -0.02 -0.20 0.08 0.06 -0.05 0.02 0.00 20 1 -0.14 -0.18 0.03 -0.07 -0.10 0.02 -0.20 -0.22 0.01 21 1 0.04 0.06 -0.01 -0.20 -0.13 0.06 -0.06 0.02 0.06 22 1 0.39 0.11 0.36 -0.31 -0.07 -0.28 -0.06 -0.03 -0.06 23 1 0.17 0.00 0.08 -0.08 -0.07 -0.14 -0.11 -0.02 -0.09 24 1 0.04 -0.07 0.01 0.00 -0.16 -0.14 -0.01 0.01 0.00 25 1 0.06 -0.35 -0.18 0.03 -0.05 -0.02 -0.02 0.08 0.02 26 1 -0.10 0.34 0.04 -0.28 0.14 0.12 0.43 0.66 -0.32 27 1 0.15 0.02 0.07 0.09 0.02 0.05 0.06 0.01 0.04 28 1 -0.12 -0.02 -0.06 -0.15 -0.01 -0.08 0.19 -0.02 0.08 29 1 0.00 -0.02 0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 30 1 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.00 -0.02 31 1 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 58 59 60 A A A Frequencies -- 1411.4010 1441.4449 1448.8300 Red. masses -- 1.9966 1.1796 2.5479 Frc consts -- 2.3434 1.4441 3.1511 IR Inten -- 16.2946 14.8983 1.2481 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.04 0.01 0.00 0.01 0.10 -0.08 0.16 2 6 0.01 -0.02 -0.02 0.01 0.02 -0.01 0.04 0.18 -0.11 3 6 -0.12 0.13 0.05 0.00 -0.02 -0.01 -0.15 -0.11 -0.07 4 6 0.04 -0.07 -0.02 0.00 0.01 0.00 0.05 0.01 0.02 5 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.05 -0.02 0.04 6 6 -0.05 -0.02 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 7 6 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.02 -0.02 0.00 0.00 -0.01 -0.02 -0.02 -0.06 9 6 0.16 -0.09 -0.02 -0.04 -0.01 0.02 0.00 0.05 0.01 10 8 0.00 0.02 -0.04 0.03 -0.01 -0.01 0.00 -0.01 0.01 11 6 0.00 -0.01 0.02 0.07 0.01 0.04 -0.02 0.00 -0.01 12 8 0.00 0.01 0.01 0.00 0.04 0.02 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 14 1 -0.21 0.11 -0.14 0.00 0.02 0.00 -0.20 0.34 -0.18 15 1 0.10 0.17 0.02 0.01 -0.05 0.01 0.10 -0.44 0.14 16 1 -0.15 0.14 -0.03 -0.01 0.00 -0.01 -0.12 0.14 -0.05 17 1 -0.14 0.04 0.00 -0.02 0.00 0.01 -0.14 0.11 0.04 18 1 0.00 0.04 0.00 0.03 -0.01 0.00 0.25 -0.13 -0.02 19 1 0.02 -0.02 0.00 0.02 0.00 -0.02 0.14 -0.07 -0.10 20 1 0.09 0.05 -0.01 -0.05 -0.02 0.00 0.02 0.01 0.00 21 1 0.19 0.20 -0.03 -0.01 0.00 0.03 -0.03 -0.04 0.00 22 1 -0.04 -0.01 -0.03 0.00 0.00 0.00 -0.02 0.03 0.00 23 1 -0.11 -0.02 -0.09 0.00 0.00 0.01 -0.02 0.00 0.00 24 1 0.01 -0.04 -0.02 -0.01 0.02 0.02 -0.06 0.13 0.15 25 1 -0.05 0.08 0.00 0.00 0.02 0.01 0.00 0.25 0.10 26 1 -0.59 0.16 0.36 0.18 0.05 -0.10 0.18 -0.27 -0.05 27 1 -0.03 -0.02 -0.05 -0.55 -0.10 -0.37 0.09 0.02 0.08 28 1 -0.30 0.02 -0.11 -0.50 -0.11 -0.29 0.12 0.03 0.07 29 1 0.00 -0.02 0.01 0.03 -0.21 0.06 0.00 0.04 -0.02 30 1 -0.01 -0.02 0.02 -0.10 -0.19 -0.02 0.02 0.03 0.01 31 1 0.01 -0.03 0.00 0.00 -0.19 -0.05 0.01 0.04 0.01 61 62 63 A A A Frequencies -- 1487.9596 1497.4573 1504.7405 Red. masses -- 1.1550 1.0553 1.0917 Frc consts -- 1.5067 1.3943 1.4564 IR Inten -- 5.8217 1.0033 0.5278 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 -0.01 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 -0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.05 9 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.05 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 12 8 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.09 0.01 -0.05 0.03 0.02 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.01 0.01 -0.01 0.01 0.12 0.12 0.32 17 1 0.01 0.01 0.00 0.00 0.00 0.00 0.26 0.22 -0.10 18 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.06 -0.08 -0.02 19 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.05 0.09 20 1 0.03 -0.01 0.00 0.01 -0.01 0.00 -0.06 0.06 -0.01 21 1 0.00 -0.01 -0.02 0.00 0.00 -0.01 -0.01 0.03 0.08 22 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.14 0.01 23 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.10 0.00 0.09 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.25 0.52 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.55 0.01 0.16 26 1 -0.06 -0.02 0.03 -0.02 0.00 0.01 -0.01 0.01 0.00 27 1 0.25 0.02 -0.05 0.04 0.01 0.08 -0.01 0.00 0.01 28 1 0.25 -0.13 0.07 0.04 0.06 0.04 -0.01 0.01 0.00 29 1 -0.07 -0.54 0.28 0.60 -0.15 -0.32 0.01 -0.02 0.00 30 1 -0.18 -0.32 -0.11 -0.24 -0.40 -0.23 0.00 0.01 -0.04 31 1 -0.18 -0.44 -0.28 0.36 0.10 0.28 -0.02 0.02 -0.01 64 65 66 A A A Frequencies -- 1505.0652 1506.5706 1516.0010 Red. masses -- 1.0813 1.0862 1.0859 Frc consts -- 1.4431 1.4526 1.4704 IR Inten -- 3.4372 0.5045 1.1581 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.02 0.02 0.02 0.01 0.00 0.00 0.00 5 6 -0.02 -0.04 0.02 -0.01 -0.03 0.02 0.00 -0.01 0.00 6 6 -0.02 0.02 0.02 -0.02 0.02 0.02 0.01 -0.01 0.00 7 6 -0.02 0.02 0.02 0.03 -0.03 -0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -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 0.00 0.00 0.03 -0.04 -0.05 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.02 14 1 -0.02 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.01 15 1 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 16 1 0.14 0.12 0.35 -0.10 -0.10 -0.25 -0.01 -0.01 -0.01 17 1 0.28 0.24 -0.10 -0.20 -0.18 0.07 -0.01 -0.01 0.00 18 1 0.21 0.34 0.09 0.17 0.30 0.08 0.03 0.05 0.01 19 1 0.03 0.19 -0.36 0.02 0.17 -0.31 0.00 0.03 -0.05 20 1 0.21 -0.20 0.03 0.24 -0.24 0.03 -0.06 0.05 -0.01 21 1 0.04 -0.09 -0.26 0.04 -0.11 -0.30 0.00 0.03 0.07 22 1 0.08 -0.29 0.00 -0.10 0.37 0.01 -0.01 0.05 0.00 23 1 0.20 -0.01 -0.22 -0.25 0.01 0.27 -0.03 0.00 0.04 24 1 0.00 0.03 -0.05 0.00 -0.09 0.17 0.00 0.01 -0.03 25 1 -0.06 -0.01 -0.02 0.19 0.00 0.05 -0.03 0.00 -0.01 26 1 0.01 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 27 1 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.28 0.00 0.56 28 1 -0.02 0.01 -0.01 0.01 -0.01 0.00 -0.17 0.59 0.08 29 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.20 0.09 30 1 0.02 0.03 -0.03 0.00 -0.01 0.03 0.02 0.03 -0.27 31 1 -0.03 0.03 -0.01 0.02 -0.02 0.00 -0.23 0.06 -0.14 67 68 69 A A A Frequencies -- 1520.2185 1524.5542 1527.1171 Red. masses -- 1.1011 1.0945 1.0746 Frc consts -- 1.4993 1.4988 1.4766 IR Inten -- 2.0270 0.3611 2.9073 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.02 0.02 0.01 5 6 0.02 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.03 -0.04 -0.02 -0.02 0.02 0.01 8 6 0.00 0.00 0.00 0.03 -0.01 0.03 -0.02 0.01 -0.02 9 6 -0.01 -0.01 0.01 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 0.01 0.00 0.00 0.00 0.02 0.02 0.00 0.02 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 6 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 -0.03 0.04 14 1 -0.03 0.03 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 15 1 0.00 0.01 -0.02 0.01 -0.03 0.01 -0.01 0.02 0.00 16 1 0.01 0.02 0.03 0.10 0.09 0.24 -0.09 -0.07 -0.21 17 1 0.02 0.02 -0.01 0.20 0.17 -0.08 -0.17 -0.14 0.07 18 1 -0.23 -0.36 -0.09 0.01 -0.01 0.00 0.01 0.03 0.01 19 1 -0.02 -0.19 0.39 0.01 0.00 -0.01 0.00 0.02 -0.02 20 1 0.38 -0.39 0.06 -0.03 0.03 -0.01 -0.01 0.02 0.00 21 1 0.07 -0.16 -0.50 -0.01 0.01 0.05 0.00 0.00 0.01 22 1 0.00 -0.01 0.00 -0.12 0.41 0.00 0.07 -0.24 0.00 23 1 0.01 0.00 -0.01 -0.28 0.00 0.31 0.16 0.00 -0.18 24 1 0.00 0.02 -0.02 0.02 0.13 -0.27 -0.01 -0.08 0.16 25 1 -0.03 0.02 0.00 -0.29 -0.01 -0.09 0.17 0.01 0.05 26 1 0.04 0.02 -0.02 0.01 -0.01 0.00 -0.02 -0.01 0.01 27 1 -0.06 0.00 0.05 0.07 0.00 -0.16 0.08 0.00 -0.18 28 1 -0.04 0.06 0.00 0.01 -0.18 -0.05 0.00 -0.21 -0.06 29 1 0.01 -0.03 0.01 0.09 -0.09 -0.02 0.14 -0.16 -0.02 30 1 0.02 0.03 -0.08 0.07 0.11 -0.32 0.11 0.17 -0.53 31 1 -0.06 0.05 -0.02 -0.20 0.23 -0.04 -0.34 0.36 -0.08 70 71 72 A A A Frequencies -- 3000.2573 3011.5598 3026.3500 Red. masses -- 1.0442 1.0556 1.0833 Frc consts -- 5.5381 5.6404 5.8459 IR Inten -- 48.7073 95.3545 8.6504 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 0.01 0.01 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 0.01 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 0.01 0.00 0.01 -0.04 -0.01 -0.07 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 0.02 -0.03 0.02 0.05 -0.01 0.00 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.02 0.03 -0.04 -0.01 -0.01 0.01 0.00 0.00 0.00 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 0.00 0.00 0.01 0.01 -0.01 -0.07 -0.06 0.06 17 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.11 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.06 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 0.03 20 1 0.00 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 -0.08 21 1 -0.01 0.01 0.00 -0.02 0.02 -0.01 -0.03 0.03 -0.02 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 0.01 0.00 24 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 26 1 -0.02 0.00 -0.03 -0.06 -0.01 -0.10 0.46 0.10 0.85 27 1 0.02 -0.18 0.03 0.04 -0.49 0.06 0.00 -0.02 0.00 28 1 0.13 0.09 -0.24 0.32 0.24 -0.67 0.06 0.04 -0.12 29 1 -0.13 -0.07 -0.22 0.04 0.03 0.08 0.00 0.00 0.00 30 1 0.33 -0.16 -0.01 -0.11 0.05 0.00 0.01 0.00 0.00 31 1 -0.43 -0.20 0.67 0.16 0.08 -0.25 0.01 0.00 -0.01 73 74 75 A A A Frequencies -- 3035.5121 3039.6177 3040.9604 Red. masses -- 1.0592 1.0597 1.0599 Frc consts -- 5.7503 5.7688 5.7750 IR Inten -- 66.6687 58.5668 29.4609 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 -0.05 -0.04 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 5 6 0.00 -0.01 0.00 0.01 0.02 -0.01 0.02 0.05 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 -0.01 0.00 -0.01 -0.03 0.02 -0.05 0.01 -0.01 0.02 9 6 -0.01 0.00 -0.01 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 0.00 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 0.01 -0.02 -0.03 0.00 0.01 0.02 15 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 -0.01 -0.03 16 1 0.46 0.39 -0.38 -0.08 -0.07 0.06 0.09 0.07 -0.07 17 1 0.10 0.08 0.62 -0.02 -0.02 -0.12 0.02 0.01 0.11 18 1 -0.01 0.02 -0.07 0.03 -0.08 0.29 0.07 -0.16 0.63 19 1 0.04 0.04 0.03 -0.15 -0.19 -0.14 -0.32 -0.41 -0.29 20 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 21 1 0.00 0.00 0.00 -0.03 0.03 -0.02 -0.07 0.07 -0.04 22 1 0.01 0.01 -0.02 -0.03 -0.01 0.04 0.01 0.00 -0.01 23 1 0.00 -0.07 0.01 -0.01 0.12 -0.03 0.01 -0.07 0.01 24 1 0.15 0.03 0.01 0.56 0.11 0.03 -0.24 -0.05 -0.01 25 1 -0.06 -0.09 0.15 -0.20 -0.31 0.55 0.09 0.14 -0.25 26 1 0.07 0.01 0.12 0.01 0.00 0.02 0.04 0.01 0.08 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 -0.01 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 -- 3054.8428 3062.6788 3068.8988 Red. masses -- 1.0737 1.0718 1.1053 Frc consts -- 5.9035 5.9232 6.1332 IR Inten -- 12.7355 13.3832 33.1723 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 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.03 0.01 0.01 0.02 6 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.00 -0.01 -0.02 7 6 0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 -0.01 0.02 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 0.01 0.03 -0.02 -0.01 -0.08 0.04 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 0.01 -0.02 -0.03 0.00 -0.01 -0.01 15 1 0.03 -0.01 -0.03 -0.01 0.00 0.01 -0.01 0.00 0.00 16 1 0.18 0.15 -0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 17 1 -0.04 -0.03 -0.20 0.00 0.00 -0.02 0.00 0.00 0.02 18 1 0.00 0.00 -0.01 -0.03 0.07 -0.25 -0.02 0.05 -0.17 19 1 0.01 0.01 0.01 -0.08 -0.11 -0.07 -0.11 -0.14 -0.09 20 1 0.00 0.00 0.00 0.05 0.09 0.71 0.02 0.04 0.31 21 1 0.00 0.00 0.00 -0.33 0.31 -0.20 -0.05 0.04 -0.03 22 1 -0.51 -0.20 0.62 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 -0.02 0.34 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 24 1 0.16 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 25 1 0.06 0.11 -0.20 0.00 0.00 0.00 0.00 0.00 -0.01 26 1 0.00 0.00 -0.01 0.02 0.00 0.05 -0.01 0.00 -0.02 27 1 0.00 -0.01 0.00 0.03 -0.29 0.03 -0.07 0.77 -0.09 28 1 0.00 0.00 0.00 -0.09 -0.06 0.18 0.20 0.14 -0.40 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 79 80 81 A A A Frequencies -- 3074.6191 3077.3784 3077.8345 Red. masses -- 1.1026 1.0946 1.0970 Frc consts -- 6.1414 6.1078 6.1230 IR Inten -- 18.1153 17.7077 84.8740 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 0.02 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.02 0.01 0.03 -0.03 -0.02 -0.06 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 7 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 8 6 -0.03 -0.02 0.02 -0.01 0.00 0.00 0.03 0.01 -0.01 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 -0.01 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 0.06 -0.03 -0.04 0.03 -0.01 -0.02 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 15 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 16 1 -0.37 -0.31 0.28 0.01 0.01 -0.01 -0.05 -0.04 0.04 17 1 0.12 0.10 0.65 0.00 0.00 0.00 0.02 0.02 0.12 18 1 0.00 0.00 -0.02 -0.02 0.07 -0.24 0.04 -0.12 0.43 19 1 -0.01 -0.02 -0.01 -0.17 -0.22 -0.14 0.30 0.38 0.24 20 1 0.00 0.00 -0.01 -0.01 -0.01 -0.07 0.01 0.02 0.17 21 1 0.00 0.00 0.00 0.10 -0.10 0.06 -0.20 0.19 -0.11 22 1 -0.09 -0.04 0.11 0.01 0.00 -0.01 -0.05 -0.02 0.07 23 1 -0.02 0.20 -0.04 0.00 -0.03 0.01 -0.02 0.19 -0.04 24 1 0.29 0.05 0.02 0.05 0.01 0.00 -0.27 -0.05 -0.02 25 1 0.08 0.13 -0.23 0.01 0.02 -0.03 -0.06 -0.10 0.17 26 1 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 27 1 0.00 -0.03 0.00 0.00 -0.04 0.00 -0.01 0.13 -0.01 28 1 -0.01 0.00 0.01 0.00 0.00 -0.01 0.03 0.02 -0.06 29 1 -0.01 0.00 -0.01 0.13 0.06 0.17 0.06 0.03 0.08 30 1 0.02 -0.01 0.00 -0.69 0.35 -0.03 -0.32 0.16 -0.01 31 1 0.01 0.00 -0.01 -0.19 -0.10 0.32 -0.09 -0.04 0.15 82 83 84 A A A Frequencies -- 3078.1494 3106.2898 3112.4742 Red. masses -- 1.0968 1.1042 1.1053 Frc consts -- 6.1229 6.2772 6.3086 IR Inten -- 30.5313 48.2028 37.0900 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 0.02 -0.01 -0.01 0.02 0.00 0.00 0.00 5 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.02 6 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.05 -0.04 0.07 7 6 -0.01 0.03 0.01 -0.02 -0.07 0.04 0.00 0.00 0.00 8 6 -0.06 -0.03 0.03 -0.02 -0.01 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.03 0.05 15 1 0.00 0.00 0.00 -0.04 0.01 0.04 -0.02 0.01 0.02 16 1 0.07 0.06 -0.05 0.13 0.10 -0.10 0.00 0.00 0.00 17 1 -0.03 -0.02 -0.18 -0.02 -0.02 -0.11 0.00 0.00 -0.01 18 1 0.02 -0.06 0.22 0.00 0.00 0.00 -0.01 0.05 -0.18 19 1 0.16 0.21 0.13 0.00 0.00 0.00 -0.06 -0.07 -0.05 20 1 0.01 0.01 0.09 0.00 0.00 -0.01 -0.03 -0.09 -0.56 21 1 -0.10 0.10 -0.06 0.00 0.00 0.00 -0.52 0.50 -0.28 22 1 0.11 0.05 -0.14 0.31 0.10 -0.37 0.00 0.00 0.00 23 1 0.03 -0.38 0.08 -0.08 0.77 -0.14 0.00 -0.01 0.00 24 1 0.60 0.11 0.05 0.13 0.02 0.01 0.00 0.00 0.00 25 1 0.12 0.21 -0.37 0.06 0.10 -0.18 0.00 0.00 0.01 26 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 -0.01 -0.08 27 1 -0.01 0.08 -0.01 0.00 0.00 0.00 -0.01 0.07 -0.01 28 1 0.02 0.01 -0.03 0.00 0.00 0.00 0.01 0.01 -0.02 29 1 0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.10 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.03 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3138.1643 3152.5081 3159.2456 Red. masses -- 1.1016 1.0911 1.0887 Frc consts -- 6.3918 6.3887 6.4022 IR Inten -- 30.5726 21.4253 22.5998 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.05 -0.07 2 6 0.00 0.00 0.00 -0.06 0.02 0.05 0.01 0.00 -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 0.00 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 -0.01 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 -0.06 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.04 0.10 0.15 -0.20 0.52 0.80 15 1 0.00 0.00 0.00 0.72 -0.21 -0.63 -0.13 0.04 0.12 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 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 0.02 -0.05 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.07 21 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.02 0.01 22 1 0.00 0.00 0.00 0.04 0.01 -0.05 -0.01 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 24 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.04 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.47 0.26 0.76 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.29 -0.15 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.09 -0.03 0.10 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 -- 1411.094393285.017934136.14838 X 0.99999 0.00396 -0.00213 Y -0.00395 0.99998 0.00480 Z 0.00215 -0.00479 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06138 0.02637 0.02094 Rotational constants (GHZ): 1.27897 0.54939 0.43633 Zero-point vibrational energy 728220.9 (Joules/Mol) 174.04898 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 42.39 84.28 123.24 193.61 213.82 (Kelvin) 286.61 294.76 314.83 359.08 391.91 437.56 563.55 608.32 696.13 705.51 859.88 878.28 935.42 936.74 1043.47 1194.88 1220.44 1252.01 1274.72 1304.28 1321.39 1350.94 1357.83 1383.99 1403.74 1457.39 1475.59 1491.72 1524.20 1549.70 1568.60 1581.99 1584.82 1632.05 1673.33 1693.81 1700.00 1709.57 1738.01 1763.01 1786.29 1795.62 1821.76 1848.67 1860.98 1896.11 1918.56 1926.67 1930.60 1942.60 1951.76 1981.63 2030.69 2073.92 2084.54 2140.84 2154.50 2164.98 2165.45 2167.62 2181.18 2187.25 2193.49 2197.18 4316.70 4332.96 4354.24 4367.42 4373.33 4375.26 4395.23 4406.51 4415.46 4423.69 4427.66 4428.31 4428.76 4469.25 4478.15 4515.11 4535.75 4545.44 Zero-point correction= 0.277365 (Hartree/Particle) Thermal correction to Energy= 0.289818 Thermal correction to Enthalpy= 0.290763 Thermal correction to Gibbs Free Energy= 0.237863 Sum of electronic and zero-point Energies= -580.159153 Sum of electronic and thermal Energies= -580.146699 Sum of electronic and thermal Enthalpies= -580.145755 Sum of electronic and thermal Free Energies= -580.198654 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 181.864 48.106 111.337 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.505 Rotational 0.889 2.981 31.328 Vibrational 180.086 42.144 38.504 Vibration 1 0.593 1.984 5.865 Vibration 2 0.596 1.974 4.505 Vibration 3 0.601 1.959 3.757 Vibration 4 0.613 1.919 2.880 Vibration 5 0.618 1.904 2.690 Vibration 6 0.637 1.841 2.140 Vibration 7 0.640 1.833 2.089 Vibration 8 0.647 1.812 1.969 Vibration 9 0.662 1.763 1.734 Vibration 10 0.675 1.724 1.581 Vibration 11 0.695 1.666 1.394 Vibration 12 0.759 1.488 0.994 Vibration 13 0.785 1.421 0.883 Vibration 14 0.840 1.286 0.700 Vibration 15 0.846 1.271 0.683 Vibration 16 0.956 1.037 0.454 Vibration 17 0.969 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.389896-109 -109.409051 -251.923650 Total V=0 0.147770D+19 18.169585 41.837016 Vib (Bot) 0.257471-123 -123.589272 -284.574816 Vib (Bot) 1 0.702734D+01 0.846791 1.949808 Vib (Bot) 2 0.352598D+01 0.547279 1.260158 Vib (Bot) 3 0.240210D+01 0.380590 0.876342 Vib (Bot) 4 0.151320D+01 0.179896 0.414227 Vib (Bot) 5 0.136495D+01 0.135116 0.311115 Vib (Bot) 6 0.100127D+01 0.000549 0.001265 Vib (Bot) 7 0.971455D+00 -0.012577 -0.028961 Vib (Bot) 8 0.904405D+00 -0.043637 -0.100478 Vib (Bot) 9 0.782175D+00 -0.106696 -0.245677 Vib (Bot) 10 0.708636D+00 -0.149577 -0.344413 Vib (Bot) 11 0.623880D+00 -0.204899 -0.471797 Vib (Bot) 12 0.457801D+00 -0.339323 -0.781321 Vib (Bot) 13 0.414408D+00 -0.382572 -0.880904 Vib (Bot) 14 0.344533D+00 -0.462770 -1.065567 Vib (Bot) 15 0.338033D+00 -0.471042 -1.084613 Vib (Bot) 16 0.250452D+00 -0.601276 -1.384489 Vib (Bot) 17 0.241980D+00 -0.616220 -1.418898 Vib (V=0) 0.975807D+04 3.989364 9.185850 Vib (V=0) 1 0.754510D+01 0.877665 2.020898 Vib (V=0) 2 0.406125D+01 0.608660 1.401491 Vib (V=0) 3 0.295358D+01 0.470349 1.083019 Vib (V=0) 4 0.209367D+01 0.320908 0.738917 Vib (V=0) 5 0.195364D+01 0.290845 0.669696 Vib (V=0) 6 0.161917D+01 0.209292 0.481912 Vib (V=0) 7 0.159258D+01 0.202100 0.465353 Vib (V=0) 8 0.153342D+01 0.185660 0.427498 Vib (V=0) 9 0.142833D+01 0.154829 0.356506 Vib (V=0) 10 0.136727D+01 0.135856 0.312820 Vib (V=0) 11 0.129952D+01 0.113782 0.261992 Vib (V=0) 12 0.117792D+01 0.071117 0.163754 Vib (V=0) 13 0.114941D+01 0.060475 0.139249 Vib (V=0) 14 0.110721D+01 0.044230 0.101842 Vib (V=0) 15 0.110354D+01 0.042790 0.098527 Vib (V=0) 16 0.105922D+01 0.024986 0.057532 Vib (V=0) 17 0.105548D+01 0.023449 0.053993 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.966117D+08 7.985030 18.386211 Rotational 0.156744D+07 6.195191 14.264955 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007453 0.000018319 0.000001570 2 6 0.000000085 -0.000005950 0.000002480 3 6 -0.000008881 -0.000005437 -0.000009189 4 6 0.000001837 -0.000002476 0.000006409 5 6 -0.000004664 0.000001298 -0.000015604 6 6 0.000006296 0.000010545 -0.000008130 7 6 -0.000000826 -0.000002700 0.000004036 8 6 0.000001277 0.000000090 0.000000498 9 6 0.000001192 0.000002473 -0.000003476 10 8 0.000000158 -0.000003702 0.000006402 11 6 0.000004323 0.000003683 0.000007848 12 8 -0.000005576 -0.000004528 -0.000004140 13 6 0.000000696 -0.000001811 0.000010891 14 1 0.000003366 0.000006246 -0.000002286 15 1 -0.000003802 0.000000864 -0.000007958 16 1 0.000000006 -0.000004015 0.000005952 17 1 -0.000006289 -0.000009384 0.000002109 18 1 -0.000001919 0.000001121 -0.000012756 19 1 0.000000501 0.000008777 -0.000013459 20 1 0.000001647 0.000006796 -0.000006881 21 1 -0.000000919 0.000001485 -0.000010891 22 1 -0.000003119 -0.000004706 0.000001711 23 1 0.000000961 -0.000004058 0.000009532 24 1 0.000002203 0.000003600 0.000002058 25 1 0.000006450 0.000004494 0.000007088 26 1 -0.000003597 -0.000005047 -0.000002447 27 1 0.000000581 0.000002517 -0.000002832 28 1 0.000004375 0.000004842 0.000002809 29 1 -0.000004036 -0.000010598 0.000009497 30 1 -0.000001611 -0.000006924 0.000008330 31 1 0.000001832 -0.000005813 0.000010827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018319 RMS 0.000006037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005920 RMS 0.000001341 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 --- 0.00282 0.00298 0.00314 0.00438 0.00587 Eigenvalues --- 0.00642 0.00870 0.01180 0.01473 0.01570 Eigenvalues --- 0.01756 0.02250 0.02425 0.03067 0.03248 Eigenvalues --- 0.03997 0.04096 0.04126 0.04163 0.04225 Eigenvalues --- 0.04427 0.04911 0.05110 0.05432 0.05539 Eigenvalues --- 0.05800 0.06034 0.06137 0.06290 0.06437 Eigenvalues --- 0.06567 0.07107 0.07328 0.07802 0.07948 Eigenvalues --- 0.08714 0.08846 0.08916 0.09019 0.09251 Eigenvalues --- 0.11029 0.11134 0.11657 0.11838 0.12502 Eigenvalues --- 0.13477 0.15380 0.15958 0.16117 0.18141 Eigenvalues --- 0.18576 0.21168 0.21915 0.22049 0.22501 Eigenvalues --- 0.23091 0.23114 0.23644 0.25420 0.26593 Eigenvalues --- 0.26928 0.27557 0.27677 0.29394 0.30620 Eigenvalues --- 0.30865 0.32104 0.32477 0.32631 0.32740 Eigenvalues --- 0.32781 0.32803 0.33212 0.33300 0.33499 Eigenvalues --- 0.33631 0.33697 0.33760 0.34099 0.34181 Eigenvalues --- 0.34255 0.34628 0.35154 0.35305 0.37340 Eigenvalues --- 0.39871 0.435801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 70.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025070 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84991 -0.00001 0.00000 -0.00005 -0.00005 2.84987 R2 2.87513 0.00000 0.00000 0.00002 0.00002 2.87515 R3 2.88264 0.00000 0.00000 0.00002 0.00002 2.88265 R4 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 R5 2.87133 0.00000 0.00000 0.00002 0.00002 2.87135 R6 2.88636 0.00000 0.00000 -0.00002 -0.00002 2.88635 R7 2.05575 0.00000 0.00000 0.00000 0.00000 2.05575 R8 2.86796 0.00000 0.00000 -0.00002 -0.00002 2.86795 R9 2.85809 0.00000 0.00000 0.00000 0.00000 2.85809 R10 2.92096 0.00000 0.00000 0.00000 0.00000 2.92096 R11 2.07373 0.00000 0.00000 0.00000 0.00000 2.07373 R12 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 R13 2.92069 0.00000 0.00000 -0.00001 -0.00001 2.92068 R14 2.07244 0.00000 0.00000 0.00000 0.00000 2.07244 R15 2.07220 0.00000 0.00000 0.00001 0.00001 2.07221 R16 2.92548 0.00000 0.00000 0.00002 0.00002 2.92550 R17 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 R18 2.06672 0.00000 0.00000 -0.00001 -0.00001 2.06671 R19 2.92735 0.00000 0.00000 0.00000 0.00000 2.92735 R20 2.07027 0.00000 0.00000 0.00000 0.00000 2.07027 R21 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R22 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 R23 2.07291 0.00000 0.00000 0.00000 0.00000 2.07291 R24 2.71349 0.00001 0.00000 0.00003 0.00003 2.71352 R25 2.07672 0.00000 0.00000 -0.00001 -0.00001 2.07672 R26 2.65615 0.00000 0.00000 0.00000 0.00000 2.65615 R27 2.65592 0.00001 0.00000 0.00002 0.00002 2.65594 R28 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 R29 2.07793 0.00000 0.00000 -0.00001 -0.00001 2.07792 R30 2.68528 0.00000 0.00000 -0.00002 -0.00002 2.68526 R31 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R32 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 R33 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A1 2.05460 0.00000 0.00000 -0.00002 -0.00002 2.05458 A2 2.07669 0.00000 0.00000 0.00004 0.00004 2.07674 A3 1.87173 0.00000 0.00000 -0.00002 -0.00002 1.87171 A4 2.12056 0.00000 0.00000 -0.00001 -0.00001 2.12055 A5 2.05629 0.00000 0.00000 -0.00001 -0.00001 2.05629 A6 2.04243 0.00000 0.00000 0.00003 0.00003 2.04246 A7 2.08054 0.00000 0.00000 0.00001 0.00001 2.08055 A8 1.87758 0.00000 0.00000 0.00001 0.00001 1.87759 A9 2.11962 0.00000 0.00000 -0.00002 -0.00002 2.11960 A10 2.05857 0.00000 0.00000 -0.00002 -0.00002 2.05855 A11 1.89529 0.00000 0.00000 0.00001 0.00001 1.89531 A12 2.09123 0.00000 0.00000 -0.00005 -0.00005 2.09118 A13 2.10793 0.00000 0.00000 -0.00001 -0.00001 2.10792 A14 1.89031 0.00000 0.00000 0.00000 0.00000 1.89031 A15 2.15681 0.00000 0.00000 0.00003 0.00003 2.15684 A16 1.82171 0.00000 0.00000 -0.00001 -0.00001 1.82171 A17 1.89539 0.00000 0.00000 0.00001 0.00001 1.89540 A18 1.97845 0.00000 0.00000 0.00001 0.00001 1.97847 A19 1.93226 0.00000 0.00000 0.00000 0.00000 1.93226 A20 1.96114 0.00000 0.00000 0.00000 0.00000 1.96114 A21 1.87465 0.00000 0.00000 -0.00002 -0.00002 1.87463 A22 1.83498 0.00000 0.00000 0.00000 0.00000 1.83497 A23 1.90355 0.00000 0.00000 0.00001 0.00001 1.90356 A24 1.97660 0.00000 0.00000 0.00000 0.00000 1.97661 A25 1.92494 0.00000 0.00000 0.00003 0.00003 1.92496 A26 1.95692 0.00000 0.00000 -0.00001 -0.00001 1.95691 A27 1.86706 0.00000 0.00000 -0.00002 -0.00002 1.86703 A28 1.83524 0.00000 0.00000 0.00002 0.00002 1.83526 A29 1.93737 0.00000 0.00000 0.00000 0.00000 1.93737 A30 1.96115 0.00000 0.00000 0.00002 0.00002 1.96117 A31 1.88124 0.00000 0.00000 -0.00004 -0.00004 1.88120 A32 1.97536 0.00000 0.00000 -0.00001 -0.00001 1.97535 A33 1.87295 0.00000 0.00000 0.00000 0.00000 1.87295 A34 1.83612 0.00000 0.00000 0.00000 0.00000 1.83612 A35 1.91469 0.00000 0.00000 0.00000 0.00000 1.91469 A36 1.96827 0.00000 0.00000 0.00001 0.00001 1.96828 A37 1.92039 0.00000 0.00000 0.00000 0.00000 1.92040 A38 1.96292 0.00000 0.00000 0.00000 0.00000 1.96292 A39 1.86201 0.00000 0.00000 0.00000 0.00000 1.86201 A40 1.83745 0.00000 0.00000 0.00000 0.00000 1.83745 A41 1.97844 0.00000 0.00000 0.00000 0.00000 1.97844 A42 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A43 1.95711 0.00000 0.00000 0.00000 0.00000 1.95711 A44 1.92473 0.00000 0.00000 0.00001 0.00001 1.92474 A45 1.86890 0.00000 0.00000 -0.00001 -0.00001 1.86889 A46 1.82852 0.00000 0.00000 0.00001 0.00001 1.82853 A47 1.92284 0.00000 0.00000 0.00000 0.00000 1.92284 A48 1.90822 0.00000 0.00000 0.00001 0.00001 1.90823 A49 1.97863 0.00000 0.00000 -0.00003 -0.00003 1.97860 A50 1.93117 0.00000 0.00000 0.00003 0.00003 1.93121 A51 1.89326 0.00000 0.00000 -0.00001 -0.00001 1.89324 A52 1.99813 0.00000 0.00000 -0.00002 -0.00002 1.99811 A53 1.99203 0.00000 0.00000 0.00001 0.00001 1.99204 A54 1.94994 0.00000 0.00000 0.00001 0.00001 1.94995 A55 1.83454 0.00000 0.00000 0.00001 0.00001 1.83454 A56 1.83309 0.00000 0.00000 0.00000 0.00000 1.83308 A57 1.93644 0.00000 0.00000 -0.00003 -0.00003 1.93641 A58 1.91939 0.00000 0.00000 0.00001 0.00001 1.91940 A59 1.98110 0.00000 0.00000 0.00000 0.00000 1.98111 A60 1.86572 0.00000 0.00000 0.00000 0.00000 1.86573 A61 1.95240 0.00000 0.00000 0.00002 0.00002 1.95242 A62 1.94055 0.00000 0.00000 0.00002 0.00002 1.94057 A63 1.90845 0.00000 0.00000 -0.00001 -0.00001 1.90844 A64 1.90170 0.00000 0.00000 -0.00001 -0.00001 1.90170 A65 1.89426 0.00000 0.00000 -0.00002 -0.00002 1.89423 D1 -2.95675 0.00000 0.00000 -0.00001 -0.00001 -2.95676 D2 -0.29332 0.00000 0.00000 0.00001 0.00001 -0.29331 D3 -0.28036 0.00000 0.00000 0.00003 0.00003 -0.28033 D4 2.38307 0.00000 0.00000 0.00004 0.00004 2.38311 D5 0.04906 0.00000 0.00000 -0.00002 -0.00002 0.04905 D6 2.66566 0.00000 0.00000 -0.00001 -0.00001 2.66565 D7 -2.39003 0.00000 0.00000 0.00004 0.00004 -2.38999 D8 0.22657 0.00000 0.00000 0.00005 0.00005 0.22662 D9 -0.85192 0.00000 0.00000 0.00003 0.00003 -0.85190 D10 1.29336 0.00000 0.00000 0.00003 0.00003 1.29339 D11 -2.91398 0.00000 0.00000 0.00002 0.00002 -2.91396 D12 0.28023 0.00000 0.00000 0.00003 0.00003 0.28026 D13 2.42551 0.00000 0.00000 0.00003 0.00003 2.42554 D14 -1.78182 0.00000 0.00000 0.00002 0.00002 -1.78180 D15 2.74937 0.00000 0.00000 -0.00002 -0.00002 2.74935 D16 -1.38853 0.00000 0.00000 -0.00002 -0.00002 -1.38855 D17 0.68732 0.00000 0.00000 -0.00003 -0.00003 0.68729 D18 2.68506 0.00000 0.00000 -0.00004 -0.00004 2.68502 D19 0.04876 0.00000 0.00000 -0.00009 -0.00009 0.04868 D20 0.23549 0.00000 0.00000 0.00001 0.00001 0.23551 D21 -2.40080 0.00000 0.00000 -0.00004 -0.00004 -2.40084 D22 -0.85925 0.00000 0.00000 0.00002 0.00002 -0.85923 D23 -2.92340 0.00000 0.00000 -0.00002 -0.00002 -2.92342 D24 1.28299 0.00000 0.00000 0.00000 0.00000 1.28299 D25 0.27674 0.00000 0.00000 0.00004 0.00004 0.27678 D26 -1.78741 0.00000 0.00000 0.00000 0.00000 -1.78741 D27 2.41898 0.00000 0.00000 0.00002 0.00002 2.41900 D28 2.75436 0.00000 0.00000 -0.00001 -0.00001 2.75435 D29 0.69021 0.00000 0.00000 -0.00004 -0.00004 0.69016 D30 -1.38659 0.00000 0.00000 -0.00002 -0.00002 -1.38661 D31 -0.35771 0.00000 0.00000 -0.00001 -0.00001 -0.35771 D32 1.70401 0.00000 0.00000 -0.00001 -0.00001 1.70401 D33 -2.49723 0.00000 0.00000 -0.00001 -0.00001 -2.49725 D34 0.77569 0.00000 0.00000 -0.00003 -0.00003 0.77566 D35 2.83741 0.00000 0.00000 -0.00003 -0.00003 2.83738 D36 -1.36384 0.00000 0.00000 -0.00004 -0.00004 -1.36388 D37 -2.95018 0.00000 0.00000 0.00001 0.00001 -2.95017 D38 -0.88846 0.00000 0.00000 0.00001 0.00001 -0.88845 D39 1.19348 0.00000 0.00000 0.00001 0.00001 1.19348 D40 0.77605 0.00000 0.00000 0.00007 0.00007 0.77612 D41 -1.35783 0.00000 0.00000 0.00010 0.00010 -1.35773 D42 2.84629 0.00000 0.00000 0.00012 0.00012 2.84641 D43 -0.35334 0.00000 0.00000 0.00011 0.00011 -0.35324 D44 -2.48722 0.00000 0.00000 0.00014 0.00014 -2.48708 D45 1.71690 0.00000 0.00000 0.00015 0.00015 1.71705 D46 -2.97228 0.00000 0.00000 0.00007 0.00007 -2.97220 D47 1.17703 0.00000 0.00000 0.00010 0.00010 1.17713 D48 -0.90203 0.00000 0.00000 0.00011 0.00011 -0.90192 D49 0.52593 0.00000 0.00000 0.00002 0.00002 0.52596 D50 -1.53906 0.00000 0.00000 0.00003 0.00003 -1.53904 D51 2.67142 0.00000 0.00000 0.00002 0.00002 2.67144 D52 -1.51038 0.00000 0.00000 0.00001 0.00001 -1.51037 D53 2.70781 0.00000 0.00000 0.00001 0.00001 2.70782 D54 0.63510 0.00000 0.00000 0.00001 0.00001 0.63511 D55 2.67674 0.00000 0.00000 0.00004 0.00004 2.67678 D56 0.61174 0.00000 0.00000 0.00004 0.00004 0.61178 D57 -1.46096 0.00000 0.00000 0.00004 0.00004 -1.46093 D58 -0.49145 0.00000 0.00000 0.00003 0.00003 -0.49143 D59 1.53825 0.00000 0.00000 -0.00001 -0.00001 1.53824 D60 -2.64747 0.00000 0.00000 0.00001 0.00001 -2.64746 D61 1.55822 0.00000 0.00000 0.00005 0.00005 1.55827 D62 -2.69526 0.00000 0.00000 0.00002 0.00002 -2.69524 D63 -0.59780 0.00000 0.00000 0.00003 0.00003 -0.59777 D64 -2.64631 0.00000 0.00000 0.00003 0.00003 -2.64628 D65 -0.61661 0.00000 0.00000 0.00000 0.00000 -0.61661 D66 1.48085 0.00000 0.00000 0.00001 0.00001 1.48087 D67 0.52071 0.00000 0.00000 -0.00008 -0.00008 0.52064 D68 2.61781 0.00000 0.00000 -0.00009 -0.00009 2.61772 D69 -1.53394 0.00000 0.00000 -0.00010 -0.00010 -1.53404 D70 -1.54714 0.00000 0.00000 -0.00007 -0.00007 -1.54721 D71 0.54996 0.00000 0.00000 -0.00008 -0.00008 0.54988 D72 2.68139 0.00000 0.00000 -0.00010 -0.00010 2.68129 D73 2.66764 0.00000 0.00000 -0.00004 -0.00004 2.66760 D74 -1.51845 0.00000 0.00000 -0.00005 -0.00005 -1.51850 D75 0.61299 0.00000 0.00000 -0.00007 -0.00007 0.61292 D76 -0.50012 0.00000 0.00000 -0.00004 -0.00004 -0.50016 D77 -2.65901 0.00000 0.00000 -0.00004 -0.00004 -2.65905 D78 1.54322 0.00000 0.00000 -0.00003 -0.00003 1.54319 D79 1.56103 0.00000 0.00000 -0.00004 -0.00004 1.56099 D80 -0.59785 0.00000 0.00000 -0.00004 -0.00004 -0.59790 D81 -2.67881 0.00000 0.00000 -0.00004 -0.00004 -2.67885 D82 -2.64903 0.00000 0.00000 -0.00004 -0.00004 -2.64907 D83 1.47527 0.00000 0.00000 -0.00004 -0.00004 1.47522 D84 -0.60569 0.00000 0.00000 -0.00004 -0.00004 -0.60573 D85 -2.85791 0.00000 0.00000 0.00023 0.00023 -2.85768 D86 1.38266 0.00000 0.00000 0.00024 0.00024 1.38290 D87 -0.76974 0.00000 0.00000 0.00023 0.00023 -0.76951 D88 1.19990 0.00000 0.00000 0.00012 0.00012 1.20002 D89 -0.87653 0.00000 0.00000 0.00011 0.00011 -0.87642 D90 -2.95764 0.00000 0.00000 0.00010 0.00010 -2.95754 D91 1.16891 0.00000 0.00000 -0.00008 -0.00008 1.16883 D92 -2.97277 0.00000 0.00000 -0.00006 -0.00006 -2.97283 D93 -0.89961 0.00000 0.00000 -0.00007 -0.00007 -0.89968 D94 3.10754 0.00000 0.00000 -0.00059 -0.00059 3.10695 D95 -1.08707 0.00000 0.00000 -0.00058 -0.00058 -1.08765 D96 1.03390 0.00000 0.00000 -0.00059 -0.00059 1.03331 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001303 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-3.866644D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5081 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5215 -DE/DX = 0.0 ! ! R3 R(1,8) 1.5254 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0874 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5194 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5274 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0879 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5177 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5124 -DE/DX = 0.0 ! ! R10 R(4,7) 1.5457 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0974 -DE/DX = 0.0 ! ! R12 R(4,17) 1.097 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5456 -DE/DX = 0.0 ! ! R14 R(5,18) 1.0967 -DE/DX = 0.0 ! ! R15 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R16 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R17 R(6,20) 1.0951 -DE/DX = 0.0 ! ! R18 R(6,21) 1.0937 -DE/DX = 0.0 ! ! R19 R(7,8) 1.5491 -DE/DX = 0.0 ! ! R20 R(7,22) 1.0955 -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) 1.0969 -DE/DX = 0.0 ! ! R24 R(9,10) 1.4359 -DE/DX = 0.0 ! ! R25 R(9,26) 1.099 -DE/DX = 0.0 ! ! R26 R(10,11) 1.4056 -DE/DX = 0.0 ! ! R27 R(11,12) 1.4055 -DE/DX = 0.0 ! ! R28 R(11,27) 1.0974 -DE/DX = 0.0 ! ! R29 R(11,28) 1.0996 -DE/DX = 0.0 ! ! R30 R(12,13) 1.421 -DE/DX = 0.0 ! ! R31 R(13,29) 1.092 -DE/DX = 0.0 ! ! R32 R(13,30) 1.096 -DE/DX = 0.0 ! ! R33 R(13,31) 1.1006 -DE/DX = 0.0 ! ! A1 A(2,1,8) 117.72 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.9858 -DE/DX = 0.0 ! ! A3 A(3,1,8) 107.2422 -DE/DX = 0.0 ! ! A4 A(3,1,14) 121.4991 -DE/DX = 0.0 ! ! A5 A(8,1,14) 117.817 -DE/DX = 0.0 ! ! A6 A(1,2,5) 117.0227 -DE/DX = 0.0 ! ! A7 A(1,2,15) 119.2062 -DE/DX = 0.0 ! ! A8 A(3,2,5) 107.5772 -DE/DX = 0.0 ! ! A9 A(3,2,15) 121.4454 -DE/DX = 0.0 ! ! A10 A(5,2,15) 117.9476 -DE/DX = 0.0 ! ! A11 A(1,3,4) 108.5923 -DE/DX = 0.0 ! ! A12 A(1,3,9) 119.8185 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.7755 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.3066 -DE/DX = 0.0 ! ! A15 A(4,3,9) 123.5758 -DE/DX = 0.0 ! ! A16 A(3,4,7) 104.3765 -DE/DX = 0.0 ! ! A17 A(3,4,16) 108.5979 -DE/DX = 0.0 ! ! A18 A(3,4,17) 113.3571 -DE/DX = 0.0 ! ! A19 A(7,4,16) 110.7103 -DE/DX = 0.0 ! ! A20 A(7,4,17) 112.3651 -DE/DX = 0.0 ! ! A21 A(16,4,17) 107.4094 -DE/DX = 0.0 ! ! A22 A(2,5,6) 105.1364 -DE/DX = 0.0 ! ! A23 A(2,5,18) 109.0653 -DE/DX = 0.0 ! ! A24 A(2,5,19) 113.251 -DE/DX = 0.0 ! ! A25 A(6,5,18) 110.2907 -DE/DX = 0.0 ! ! A26 A(6,5,19) 112.1233 -DE/DX = 0.0 ! ! A27 A(18,5,19) 106.9745 -DE/DX = 0.0 ! ! A28 A(5,6,9) 105.1515 -DE/DX = 0.0 ! ! A29 A(5,6,20) 111.0031 -DE/DX = 0.0 ! ! A30 A(5,6,21) 112.3655 -DE/DX = 0.0 ! ! A31 A(9,6,20) 107.787 -DE/DX = 0.0 ! ! A32 A(9,6,21) 113.1799 -DE/DX = 0.0 ! ! A33 A(20,6,21) 107.312 -DE/DX = 0.0 ! ! A34 A(4,7,8) 105.2019 -DE/DX = 0.0 ! ! A35 A(4,7,22) 109.7038 -DE/DX = 0.0 ! ! A36 A(4,7,23) 112.7735 -DE/DX = 0.0 ! ! A37 A(8,7,22) 110.0304 -DE/DX = 0.0 ! ! A38 A(8,7,23) 112.4673 -DE/DX = 0.0 ! ! A39 A(22,7,23) 106.6851 -DE/DX = 0.0 ! ! A40 A(1,8,7) 105.2782 -DE/DX = 0.0 ! ! A41 A(1,8,24) 113.356 -DE/DX = 0.0 ! ! A42 A(1,8,25) 108.6946 -DE/DX = 0.0 ! ! A43 A(7,8,24) 112.1342 -DE/DX = 0.0 ! ! A44 A(7,8,25) 110.2791 -DE/DX = 0.0 ! ! A45 A(24,8,25) 107.0798 -DE/DX = 0.0 ! ! A46 A(3,9,6) 104.7664 -DE/DX = 0.0 ! ! A47 A(3,9,10) 110.1707 -DE/DX = 0.0 ! ! A48 A(3,9,26) 109.3331 -DE/DX = 0.0 ! ! A49 A(6,9,10) 113.3672 -DE/DX = 0.0 ! ! A50 A(6,9,26) 110.6481 -DE/DX = 0.0 ! ! A51 A(10,9,26) 108.4756 -DE/DX = 0.0 ! ! A52 A(9,10,11) 114.4845 -DE/DX = 0.0 ! ! A53 A(10,11,12) 114.135 -DE/DX = 0.0 ! ! A54 A(10,11,27) 111.7231 -DE/DX = 0.0 ! ! A55 A(10,11,28) 105.1113 -DE/DX = 0.0 ! ! A56 A(12,11,27) 105.0282 -DE/DX = 0.0 ! ! A57 A(12,11,28) 110.9496 -DE/DX = 0.0 ! ! A58 A(27,11,28) 109.9731 -DE/DX = 0.0 ! ! A59 A(11,12,13) 113.5089 -DE/DX = 0.0 ! ! A60 A(12,13,29) 106.8981 -DE/DX = 0.0 ! ! A61 A(12,13,30) 111.8642 -DE/DX = 0.0 ! ! A62 A(12,13,31) 111.1853 -DE/DX = 0.0 ! ! A63 A(29,13,30) 109.346 -DE/DX = 0.0 ! ! A64 A(29,13,31) 108.9596 -DE/DX = 0.0 ! ! A65 A(30,13,31) 108.5329 -DE/DX = 0.0 ! ! D1 D(8,1,2,5) -169.4092 -DE/DX = 0.0 ! ! D2 D(8,1,2,15) -16.8061 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -16.0633 -DE/DX = 0.0 ! ! D4 D(14,1,2,15) 136.5397 -DE/DX = 0.0 ! ! D5 D(8,1,3,4) 2.8111 -DE/DX = 0.0 ! ! D6 D(8,1,3,9) 152.7311 -DE/DX = 0.0 ! ! D7 D(14,1,3,4) -136.9385 -DE/DX = 0.0 ! ! D8 D(14,1,3,9) 12.9815 -DE/DX = 0.0 ! ! D9 D(2,1,8,7) -48.8116 -DE/DX = 0.0 ! ! D10 D(2,1,8,24) 74.1039 -DE/DX = 0.0 ! ! D11 D(2,1,8,25) -166.9585 -DE/DX = 0.0 ! ! D12 D(3,1,8,7) 16.056 -DE/DX = 0.0 ! ! D13 D(3,1,8,24) 138.9714 -DE/DX = 0.0 ! ! D14 D(3,1,8,25) -102.091 -DE/DX = 0.0 ! ! D15 D(14,1,8,7) 157.5276 -DE/DX = 0.0 ! ! D16 D(14,1,8,24) -79.557 -DE/DX = 0.0 ! ! D17 D(14,1,8,25) 39.3806 -DE/DX = 0.0 ! ! D18 D(5,2,3,4) 153.8427 -DE/DX = 0.0 ! ! D19 D(5,2,3,9) 2.7939 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) 13.4928 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) -137.556 -DE/DX = 0.0 ! ! D22 D(1,2,5,6) -49.2313 -DE/DX = 0.0 ! ! D23 D(1,2,5,18) -167.4984 -DE/DX = 0.0 ! ! D24 D(1,2,5,19) 73.5099 -DE/DX = 0.0 ! ! D25 D(3,2,5,6) 15.8561 -DE/DX = 0.0 ! ! D26 D(3,2,5,18) -102.4109 -DE/DX = 0.0 ! ! D27 D(3,2,5,19) 138.5973 -DE/DX = 0.0 ! ! D28 D(15,2,5,6) 157.813 -DE/DX = 0.0 ! ! D29 D(15,2,5,18) 39.5459 -DE/DX = 0.0 ! ! D30 D(15,2,5,19) -79.4458 -DE/DX = 0.0 ! ! D31 D(1,3,4,7) -20.495 -DE/DX = 0.0 ! ! D32 D(1,3,4,16) 97.6328 -DE/DX = 0.0 ! ! D33 D(1,3,4,17) -143.0808 -DE/DX = 0.0 ! ! D34 D(2,3,4,7) 44.4437 -DE/DX = 0.0 ! ! D35 D(2,3,4,16) 162.5715 -DE/DX = 0.0 ! ! D36 D(2,3,4,17) -78.1421 -DE/DX = 0.0 ! ! D37 D(9,3,4,7) -169.033 -DE/DX = 0.0 ! ! D38 D(9,3,4,16) -50.9052 -DE/DX = 0.0 ! ! D39 D(9,3,4,17) 68.3812 -DE/DX = 0.0 ! ! D40 D(1,3,9,6) 44.4641 -DE/DX = 0.0 ! ! D41 D(1,3,9,10) -77.7982 -DE/DX = 0.0 ! ! D42 D(1,3,9,26) 163.0803 -DE/DX = 0.0 ! ! D43 D(2,3,9,6) -20.245 -DE/DX = 0.0 ! ! D44 D(2,3,9,10) -142.5072 -DE/DX = 0.0 ! ! D45 D(2,3,9,26) 98.3713 -DE/DX = 0.0 ! ! D46 D(4,3,9,6) -170.2989 -DE/DX = 0.0 ! ! D47 D(4,3,9,10) 67.4389 -DE/DX = 0.0 ! ! D48 D(4,3,9,26) -51.6826 -DE/DX = 0.0 ! ! D49 D(3,4,7,8) 30.1337 -DE/DX = 0.0 ! ! D50 D(3,4,7,22) -88.1819 -DE/DX = 0.0 ! ! D51 D(3,4,7,23) 153.0609 -DE/DX = 0.0 ! ! D52 D(16,4,7,8) -86.5386 -DE/DX = 0.0 ! ! D53 D(16,4,7,22) 155.1459 -DE/DX = 0.0 ! ! D54 D(16,4,7,23) 36.3886 -DE/DX = 0.0 ! ! D55 D(17,4,7,8) 153.3657 -DE/DX = 0.0 ! ! D56 D(17,4,7,22) 35.0502 -DE/DX = 0.0 ! ! D57 D(17,4,7,23) -83.7071 -DE/DX = 0.0 ! ! D58 D(2,5,6,9) -28.1582 -DE/DX = 0.0 ! ! D59 D(2,5,6,20) 88.1351 -DE/DX = 0.0 ! ! D60 D(2,5,6,21) -151.6891 -DE/DX = 0.0 ! ! D61 D(18,5,6,9) 89.2795 -DE/DX = 0.0 ! ! D62 D(18,5,6,20) -154.4272 -DE/DX = 0.0 ! ! D63 D(18,5,6,21) -34.2514 -DE/DX = 0.0 ! ! D64 D(19,5,6,9) -151.6225 -DE/DX = 0.0 ! ! D65 D(19,5,6,20) -35.3292 -DE/DX = 0.0 ! ! D66 D(19,5,6,21) 84.8466 -DE/DX = 0.0 ! ! D67 D(5,6,9,3) 29.8346 -DE/DX = 0.0 ! ! D68 D(5,6,9,10) 149.9895 -DE/DX = 0.0 ! ! D69 D(5,6,9,26) -87.8883 -DE/DX = 0.0 ! ! D70 D(20,6,9,3) -88.6446 -DE/DX = 0.0 ! ! D71 D(20,6,9,10) 31.5103 -DE/DX = 0.0 ! ! D72 D(20,6,9,26) 153.6325 -DE/DX = 0.0 ! ! D73 D(21,6,9,3) 152.8445 -DE/DX = 0.0 ! ! D74 D(21,6,9,10) -87.0006 -DE/DX = 0.0 ! ! D75 D(21,6,9,26) 35.1216 -DE/DX = 0.0 ! ! D76 D(4,7,8,1) -28.6549 -DE/DX = 0.0 ! ! D77 D(4,7,8,24) -152.3499 -DE/DX = 0.0 ! ! D78 D(4,7,8,25) 88.4201 -DE/DX = 0.0 ! ! D79 D(22,7,8,1) 89.4406 -DE/DX = 0.0 ! ! D80 D(22,7,8,24) -34.2545 -DE/DX = 0.0 ! ! D81 D(22,7,8,25) -153.4845 -DE/DX = 0.0 ! ! D82 D(23,7,8,1) -151.7783 -DE/DX = 0.0 ! ! D83 D(23,7,8,24) 84.5266 -DE/DX = 0.0 ! ! D84 D(23,7,8,25) -34.7034 -DE/DX = 0.0 ! ! D85 D(3,9,10,11) -163.7459 -DE/DX = 0.0 ! ! D86 D(6,9,10,11) 79.2208 -DE/DX = 0.0 ! ! D87 D(26,9,10,11) -44.1029 -DE/DX = 0.0 ! ! D88 D(9,10,11,12) 68.7492 -DE/DX = 0.0 ! ! D89 D(9,10,11,27) -50.2216 -DE/DX = 0.0 ! ! D90 D(9,10,11,28) -169.4601 -DE/DX = 0.0 ! ! D91 D(10,11,12,13) 66.9735 -DE/DX = 0.0 ! ! D92 D(27,11,12,13) -170.3272 -DE/DX = 0.0 ! ! D93 D(28,11,12,13) -51.544 -DE/DX = 0.0 ! ! D94 D(11,12,13,29) 178.0489 -DE/DX = 0.0 ! ! D95 D(11,12,13,30) -62.2843 -DE/DX = 0.0 ! ! 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STEPHEN Job cpu time: 0 days 1 hours 34 minutes 6.9 seconds. File lengths (MBytes): RWF= 277 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 00:18:32 2010.