Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03 Initial command: /apps/gaussian/g03_e01/g03/l1.exe /var/condor/execute/dir_1688/Gau-1726.inp -scrdir=/var/condor/execute/dir_1688/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 1727. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 2-Feb-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=660MB %NoSave %Chk=chk.chk --------------------------- # b3lyp/6-31G(d,p) opt freq --------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=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=20/3(-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 literature compo und ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 0. 0. 0. C 0 0. 1.3917 0. C 0 1.1833 2.1363 0. C 0 2.3793 1.4023 -0.001 C 0 2.4004 0.0149 -0.0002 C 0 1.2037 -0.6991 0.0005 O 0 1.2745 -2.0563 0.0052 C 0 1.1773 3.6686 -0.0537 C 0 2.3249 4.2684 0.7926 C 0 1.3184 4.1417 -1.5281 C 0 2.5903 3.7654 -2.2781 C 0 2.3038 3.9526 2.3066 C 0 3.6946 3.54 2.7914 C 0 1.7621 5.1387 3.1205 C 0 1.4788 4.833 4.5875 C 0 -0.1604 4.2343 0.4462 H 0 -0.9439 -0.5394 0.0039 H 0 -0.9592 1.895 0.0031 H 0 3.3306 1.9212 -0.0003 H 0 3.3371 -0.5305 0.0031 H 0 0.3826 -2.4159 0.0075 H 0 2.3059 5.3568 0.6481 H 0 3.2821 3.9449 0.3739 H 0 1.2126 5.2344 -1.5329 H 0 0.4563 3.7507 -2.0815 H 0 2.5486 4.1522 -3.2999 H 0 2.717 2.6822 -2.3416 H 0 3.4864 4.1842 -1.8125 H 0 1.633 3.0976 2.4674 H 0 3.7037 3.2949 3.8563 H 0 4.0508 2.6582 2.2522 H 0 4.4179 4.347 2.629 H 0 2.4795 5.9672 3.0485 H 0 0.8406 5.5017 2.6544 H 0 1.0435 5.7003 5.0912 H 0 0.7714 4.0036 4.6871 H 0 2.3846 4.5613 5.1351 H 0 -0.9838 3.9759 -0.2255 H 0 -0.4154 3.8721 1.4453 H 0 -0.1113 5.3261 0.4807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3917 estimate D2E/DX2 ! ! R2 R(1,6) 1.392 estimate D2E/DX2 ! ! R3 R(1,17) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.3981 estimate D2E/DX2 ! ! R5 R(2,18) 1.0832 estimate D2E/DX2 ! ! R6 R(3,4) 1.4033 estimate D2E/DX2 ! ! R7 R(3,8) 1.5333 estimate D2E/DX2 ! ! R8 R(4,5) 1.3876 estimate D2E/DX2 ! ! R9 R(4,19) 1.0836 estimate D2E/DX2 ! ! R10 R(5,6) 1.3935 estimate D2E/DX2 ! ! R11 R(5,20) 1.0839 estimate D2E/DX2 ! ! R12 R(6,7) 1.3591 estimate D2E/DX2 ! ! R13 R(7,21) 0.9617 estimate D2E/DX2 ! ! R14 R(8,9) 1.5469 estimate D2E/DX2 ! ! R15 R(8,10) 1.5549 estimate D2E/DX2 ! ! R16 R(8,16) 1.536 estimate D2E/DX2 ! ! R17 R(9,12) 1.5467 estimate D2E/DX2 ! ! R18 R(9,22) 1.0981 estimate D2E/DX2 ! ! R19 R(9,23) 1.0937 estimate D2E/DX2 ! ! R20 R(10,11) 1.5238 estimate D2E/DX2 ! ! R21 R(10,24) 1.0978 estimate D2E/DX2 ! ! R22 R(10,25) 1.0965 estimate D2E/DX2 ! ! R23 R(11,26) 1.0934 estimate D2E/DX2 ! ! R24 R(11,27) 1.0924 estimate D2E/DX2 ! ! R25 R(11,28) 1.0932 estimate D2E/DX2 ! ! R26 R(12,13) 1.5296 estimate D2E/DX2 ! ! R27 R(12,14) 1.5371 estimate D2E/DX2 ! ! R28 R(12,29) 1.0986 estimate D2E/DX2 ! ! R29 R(13,30) 1.0928 estimate D2E/DX2 ! ! R30 R(13,31) 1.0932 estimate D2E/DX2 ! ! R31 R(13,32) 1.0958 estimate D2E/DX2 ! ! R32 R(14,15) 1.5251 estimate D2E/DX2 ! ! R33 R(14,33) 1.0983 estimate D2E/DX2 ! ! R34 R(14,34) 1.0946 estimate D2E/DX2 ! ! R35 R(15,35) 1.0933 estimate D2E/DX2 ! ! R36 R(15,36) 1.0946 estimate D2E/DX2 ! ! R37 R(15,37) 1.0928 estimate D2E/DX2 ! ! R38 R(16,38) 1.0936 estimate D2E/DX2 ! ! R39 R(16,39) 1.0929 estimate D2E/DX2 ! ! R40 R(16,40) 1.0934 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1477 estimate D2E/DX2 ! ! A2 A(2,1,17) 119.746 estimate D2E/DX2 ! ! A3 A(6,1,17) 120.1058 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.1804 estimate D2E/DX2 ! ! A5 A(1,2,18) 117.6862 estimate D2E/DX2 ! ! A6 A(3,2,18) 120.1331 estimate D2E/DX2 ! ! A7 A(2,3,4) 116.2816 estimate D2E/DX2 ! ! A8 A(2,3,8) 121.9342 estimate D2E/DX2 ! ! A9 A(4,3,8) 121.7389 estimate D2E/DX2 ! ! A10 A(3,4,5) 122.4092 estimate D2E/DX2 ! ! A11 A(3,4,19) 119.8511 estimate D2E/DX2 ! ! A12 A(5,4,19) 117.7395 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.9507 estimate D2E/DX2 ! ! A14 A(4,5,20) 121.0817 estimate D2E/DX2 ! ! A15 A(6,5,20) 118.9673 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.0303 estimate D2E/DX2 ! ! A17 A(1,6,7) 123.1338 estimate D2E/DX2 ! ! A18 A(5,6,7) 117.8358 estimate D2E/DX2 ! ! A19 A(6,7,21) 108.9726 estimate D2E/DX2 ! ! A20 A(3,8,9) 111.4342 estimate D2E/DX2 ! ! A21 A(3,8,10) 109.6905 estimate D2E/DX2 ! ! A22 A(3,8,16) 111.1045 estimate D2E/DX2 ! ! A23 A(9,8,10) 109.4799 estimate D2E/DX2 ! ! A24 A(9,8,16) 108.9793 estimate D2E/DX2 ! ! A25 A(10,8,16) 105.9967 estimate D2E/DX2 ! ! A26 A(8,9,12) 116.5017 estimate D2E/DX2 ! ! A27 A(8,9,22) 107.4264 estimate D2E/DX2 ! ! A28 A(8,9,23) 108.9742 estimate D2E/DX2 ! ! A29 A(12,9,22) 109.3256 estimate D2E/DX2 ! ! A30 A(12,9,23) 109.0428 estimate D2E/DX2 ! ! A31 A(22,9,23) 104.9475 estimate D2E/DX2 ! ! A32 A(8,10,11) 117.8619 estimate D2E/DX2 ! ! A33 A(8,10,24) 107.3527 estimate D2E/DX2 ! ! A34 A(8,10,25) 107.3812 estimate D2E/DX2 ! ! A35 A(11,10,24) 108.9108 estimate D2E/DX2 ! ! A36 A(11,10,25) 108.6506 estimate D2E/DX2 ! ! A37 A(24,10,25) 106.0779 estimate D2E/DX2 ! ! A38 A(10,11,26) 109.925 estimate D2E/DX2 ! ! A39 A(10,11,27) 111.7334 estimate D2E/DX2 ! ! A40 A(10,11,28) 112.3315 estimate D2E/DX2 ! ! A41 A(26,11,27) 107.5107 estimate D2E/DX2 ! ! A42 A(26,11,28) 107.0829 estimate D2E/DX2 ! ! A43 A(27,11,28) 108.0312 estimate D2E/DX2 ! ! A44 A(9,12,13) 110.6658 estimate D2E/DX2 ! ! A45 A(9,12,14) 111.4417 estimate D2E/DX2 ! ! A46 A(9,12,29) 108.0899 estimate D2E/DX2 ! ! A47 A(13,12,14) 111.1472 estimate D2E/DX2 ! ! A48 A(13,12,29) 107.3903 estimate D2E/DX2 ! ! A49 A(14,12,29) 107.9306 estimate D2E/DX2 ! ! A50 A(12,13,30) 112.1442 estimate D2E/DX2 ! ! A51 A(12,13,31) 110.9474 estimate D2E/DX2 ! ! A52 A(12,13,32) 110.7659 estimate D2E/DX2 ! ! A53 A(30,13,31) 107.2777 estimate D2E/DX2 ! ! A54 A(30,13,32) 107.7041 estimate D2E/DX2 ! ! A55 A(31,13,32) 107.8095 estimate D2E/DX2 ! ! A56 A(12,14,15) 114.8429 estimate D2E/DX2 ! ! A57 A(12,14,33) 108.4926 estimate D2E/DX2 ! ! A58 A(12,14,34) 109.0933 estimate D2E/DX2 ! ! A59 A(15,14,33) 109.6096 estimate D2E/DX2 ! ! A60 A(15,14,34) 108.6443 estimate D2E/DX2 ! ! A61 A(33,14,34) 105.7723 estimate D2E/DX2 ! ! A62 A(14,15,35) 110.984 estimate D2E/DX2 ! ! A63 A(14,15,36) 111.0666 estimate D2E/DX2 ! ! A64 A(14,15,37) 112.2032 estimate D2E/DX2 ! ! A65 A(35,15,36) 107.5676 estimate D2E/DX2 ! ! A66 A(35,15,37) 107.2405 estimate D2E/DX2 ! ! A67 A(36,15,37) 107.5588 estimate D2E/DX2 ! ! A68 A(8,16,38) 111.6417 estimate D2E/DX2 ! ! A69 A(8,16,39) 112.251 estimate D2E/DX2 ! ! A70 A(8,16,40) 109.8097 estimate D2E/DX2 ! ! A71 A(38,16,39) 107.9096 estimate D2E/DX2 ! ! A72 A(38,16,40) 106.8052 estimate D2E/DX2 ! ! A73 A(39,16,40) 108.2129 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0238 estimate D2E/DX2 ! ! D2 D(6,1,2,18) -179.791 estimate D2E/DX2 ! ! D3 D(17,1,2,3) 179.7633 estimate D2E/DX2 ! ! D4 D(17,1,2,18) -0.0516 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0563 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.7649 estimate D2E/DX2 ! ! D7 D(17,1,6,5) -179.7948 estimate D2E/DX2 ! ! D8 D(17,1,6,7) 0.0263 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0455 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 177.6348 estimate D2E/DX2 ! ! D11 D(18,2,3,4) 179.8559 estimate D2E/DX2 ! ! D12 D(18,2,3,8) -2.5548 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0852 estimate D2E/DX2 ! ! D14 D(2,3,4,19) -179.9541 estimate D2E/DX2 ! ! D15 D(8,3,4,5) -177.6795 estimate D2E/DX2 ! ! D16 D(8,3,4,19) 2.4516 estimate D2E/DX2 ! ! D17 D(2,3,8,9) 144.2488 estimate D2E/DX2 ! ! D18 D(2,3,8,10) -94.3522 estimate D2E/DX2 ! ! D19 D(2,3,8,16) 22.511 estimate D2E/DX2 ! ! D20 D(4,3,8,9) -38.293 estimate D2E/DX2 ! ! D21 D(4,3,8,10) 83.1061 estimate D2E/DX2 ! ! D22 D(4,3,8,16) -160.0308 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0552 estimate D2E/DX2 ! ! D24 D(3,4,5,20) -179.7469 estimate D2E/DX2 ! ! D25 D(19,4,5,6) 179.9266 estimate D2E/DX2 ! ! D26 D(19,4,5,20) 0.1246 estimate D2E/DX2 ! ! D27 D(4,5,6,1) 0.018 estimate D2E/DX2 ! ! D28 D(4,5,6,7) -179.8127 estimate D2E/DX2 ! ! D29 D(20,5,6,1) 179.8242 estimate D2E/DX2 ! ! D30 D(20,5,6,7) -0.0064 estimate D2E/DX2 ! ! D31 D(1,6,7,21) 0.028 estimate D2E/DX2 ! ! D32 D(5,6,7,21) 179.8511 estimate D2E/DX2 ! ! D33 D(3,8,9,12) -61.1979 estimate D2E/DX2 ! ! D34 D(3,8,9,22) 175.8395 estimate D2E/DX2 ! ! D35 D(3,8,9,23) 62.6485 estimate D2E/DX2 ! ! D36 D(10,8,9,12) 177.2806 estimate D2E/DX2 ! ! D37 D(10,8,9,22) 54.318 estimate D2E/DX2 ! ! D38 D(10,8,9,23) -58.873 estimate D2E/DX2 ! ! D39 D(16,8,9,12) 61.764 estimate D2E/DX2 ! ! D40 D(16,8,9,22) -61.1987 estimate D2E/DX2 ! ! D41 D(16,8,9,23) -174.3896 estimate D2E/DX2 ! ! D42 D(3,8,10,11) -62.0377 estimate D2E/DX2 ! ! D43 D(3,8,10,24) 174.6465 estimate D2E/DX2 ! ! D44 D(3,8,10,25) 60.953 estimate D2E/DX2 ! ! D45 D(9,8,10,11) 60.5288 estimate D2E/DX2 ! ! D46 D(9,8,10,24) -62.7869 estimate D2E/DX2 ! ! D47 D(9,8,10,25) -176.4804 estimate D2E/DX2 ! ! D48 D(16,8,10,11) 177.9337 estimate D2E/DX2 ! ! D49 D(16,8,10,24) 54.618 estimate D2E/DX2 ! ! D50 D(16,8,10,25) -59.0755 estimate D2E/DX2 ! ! D51 D(3,8,16,38) -66.594 estimate D2E/DX2 ! ! D52 D(3,8,16,39) 54.7239 estimate D2E/DX2 ! ! D53 D(3,8,16,40) 175.1423 estimate D2E/DX2 ! ! D54 D(9,8,16,38) 170.2469 estimate D2E/DX2 ! ! D55 D(9,8,16,39) -68.4351 estimate D2E/DX2 ! ! D56 D(9,8,16,40) 51.9832 estimate D2E/DX2 ! ! D57 D(10,8,16,38) 52.5076 estimate D2E/DX2 ! ! D58 D(10,8,16,39) 173.8255 estimate D2E/DX2 ! ! D59 D(10,8,16,40) -65.7561 estimate D2E/DX2 ! ! D60 D(8,9,12,13) 134.4026 estimate D2E/DX2 ! ! D61 D(8,9,12,14) -101.3769 estimate D2E/DX2 ! ! D62 D(8,9,12,29) 17.0637 estimate D2E/DX2 ! ! D63 D(22,9,12,13) -103.6264 estimate D2E/DX2 ! ! D64 D(22,9,12,14) 20.5941 estimate D2E/DX2 ! ! D65 D(22,9,12,29) 139.0347 estimate D2E/DX2 ! ! D66 D(23,9,12,13) 10.5914 estimate D2E/DX2 ! ! D67 D(23,9,12,14) 134.812 estimate D2E/DX2 ! ! D68 D(23,9,12,29) -106.7475 estimate D2E/DX2 ! ! D69 D(8,10,11,26) 179.3983 estimate D2E/DX2 ! ! D70 D(8,10,11,27) 60.1215 estimate D2E/DX2 ! ! D71 D(8,10,11,28) -61.4782 estimate D2E/DX2 ! ! D72 D(24,10,11,26) -58.074 estimate D2E/DX2 ! ! D73 D(24,10,11,27) -177.3508 estimate D2E/DX2 ! ! D74 D(24,10,11,28) 61.0495 estimate D2E/DX2 ! ! D75 D(25,10,11,26) 57.0514 estimate D2E/DX2 ! ! D76 D(25,10,11,27) -62.2254 estimate D2E/DX2 ! ! D77 D(25,10,11,28) 176.1748 estimate D2E/DX2 ! ! D78 D(9,12,13,30) -179.0455 estimate D2E/DX2 ! ! D79 D(9,12,13,31) -59.1027 estimate D2E/DX2 ! ! D80 D(9,12,13,32) 60.5939 estimate D2E/DX2 ! ! D81 D(14,12,13,30) 56.5657 estimate D2E/DX2 ! ! D82 D(14,12,13,31) 176.5086 estimate D2E/DX2 ! ! D83 D(14,12,13,32) -63.7948 estimate D2E/DX2 ! ! D84 D(29,12,13,30) -61.2775 estimate D2E/DX2 ! ! D85 D(29,12,13,31) 58.6653 estimate D2E/DX2 ! ! D86 D(29,12,13,32) 178.3619 estimate D2E/DX2 ! ! D87 D(9,12,14,15) 169.8568 estimate D2E/DX2 ! ! D88 D(9,12,14,33) -67.1315 estimate D2E/DX2 ! ! D89 D(9,12,14,34) 47.6444 estimate D2E/DX2 ! ! D90 D(13,12,14,15) -66.1945 estimate D2E/DX2 ! ! D91 D(13,12,14,33) 56.8173 estimate D2E/DX2 ! ! D92 D(13,12,14,34) 171.5932 estimate D2E/DX2 ! ! D93 D(29,12,14,15) 51.3208 estimate D2E/DX2 ! ! D94 D(29,12,14,33) 174.3326 estimate D2E/DX2 ! ! D95 D(29,12,14,34) -70.8915 estimate D2E/DX2 ! ! D96 D(12,14,15,35) -176.7312 estimate D2E/DX2 ! ! D97 D(12,14,15,36) -57.1165 estimate D2E/DX2 ! ! D98 D(12,14,15,37) 63.3082 estimate D2E/DX2 ! ! D99 D(33,14,15,35) 60.8577 estimate D2E/DX2 ! ! D100 D(33,14,15,36) -179.5276 estimate D2E/DX2 ! ! D101 D(33,14,15,37) -59.1029 estimate D2E/DX2 ! ! D102 D(34,14,15,35) -54.2764 estimate D2E/DX2 ! ! D103 D(34,14,15,36) 65.3383 estimate D2E/DX2 ! ! D104 D(34,14,15,37) -174.237 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 227 maximum allowed number of steps= 240. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 1.391700 0.000000 3 6 0 1.183300 2.136300 0.000000 4 6 0 2.379300 1.402300 -0.001000 5 6 0 2.400400 0.014900 -0.000200 6 6 0 1.203700 -0.699100 0.000500 7 8 0 1.274500 -2.056300 0.005200 8 6 0 1.177300 3.668600 -0.053700 9 6 0 2.324900 4.268400 0.792600 10 6 0 1.318400 4.141700 -1.528100 11 6 0 2.590300 3.765400 -2.278100 12 6 0 2.303800 3.952600 2.306600 13 6 0 3.694600 3.540000 2.791400 14 6 0 1.762100 5.138700 3.120500 15 6 0 1.478800 4.833000 4.587500 16 6 0 -0.160400 4.234300 0.446200 17 1 0 -0.943900 -0.539400 0.003900 18 1 0 -0.959200 1.895000 0.003100 19 1 0 3.330600 1.921200 -0.000300 20 1 0 3.337100 -0.530500 0.003100 21 1 0 0.382600 -2.415900 0.007500 22 1 0 2.305900 5.356800 0.648100 23 1 0 3.282100 3.944900 0.373900 24 1 0 1.212600 5.234400 -1.532900 25 1 0 0.456300 3.750700 -2.081500 26 1 0 2.548600 4.152200 -3.299900 27 1 0 2.717000 2.682200 -2.341600 28 1 0 3.486400 4.184200 -1.812500 29 1 0 1.633000 3.097600 2.467400 30 1 0 3.703700 3.294900 3.856300 31 1 0 4.050800 2.658200 2.252200 32 1 0 4.417900 4.347000 2.629000 33 1 0 2.479500 5.967200 3.048500 34 1 0 0.840600 5.501700 2.654400 35 1 0 1.043500 5.700300 5.091200 36 1 0 0.771400 4.003600 4.687100 37 1 0 2.384600 4.561300 5.135100 38 1 0 -0.983800 3.975900 -0.225500 39 1 0 -0.415400 3.872100 1.445300 40 1 0 -0.111300 5.326100 0.480700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391700 0.000000 3 C 2.442125 1.398080 0.000000 4 C 2.761796 2.379324 1.403272 0.000000 5 C 2.400446 2.767219 2.445745 1.387561 0.000000 6 C 1.391989 2.412538 2.835473 2.407887 1.393516 7 O 2.419245 3.676014 4.193595 3.630776 2.357446 8 C 3.853251 2.563824 1.533252 2.565872 3.853357 9 C 4.924694 3.782694 2.545057 2.974439 4.327412 10 C 4.607271 3.411124 2.524870 3.310869 4.531631 11 C 5.106626 4.187343 3.134223 3.288457 4.392168 12 C 5.123568 4.145613 3.142431 3.440167 4.564662 13 C 5.828686 5.104623 4.008605 3.754634 4.679136 14 C 6.264883 5.184836 4.368860 4.907686 6.033202 15 C 6.825679 5.922377 5.329603 5.799563 6.716430 16 C 4.260765 2.881874 2.531053 3.830181 4.955836 17 H 1.087159 2.149444 3.418240 3.848881 3.389927 18 H 2.123935 1.083229 2.156048 3.374663 3.849896 19 H 3.844985 3.372427 2.158047 1.083619 2.121144 20 H 3.379005 3.851117 3.427927 2.157108 1.083918 21 H 2.446020 3.826782 4.622088 4.308774 3.159172 22 H 5.867923 4.632410 3.471582 4.008090 5.381925 23 H 5.145310 4.175022 2.795675 2.724043 4.045027 24 H 5.587408 4.311209 3.456713 4.288694 5.568053 25 H 4.313769 3.178952 2.732665 3.679863 4.697610 26 H 5.884341 5.000506 4.100882 4.298064 5.294075 27 H 4.478770 3.811898 2.851900 2.688976 3.563268 28 H 5.740006 4.820601 3.575377 3.499453 4.674066 29 H 4.283676 3.415384 2.685962 3.086099 4.022560 30 H 6.280510 5.675440 4.750349 4.496080 5.227770 31 H 5.342978 4.804728 3.683387 3.073777 3.845018 32 H 6.732451 5.929863 4.718207 4.443428 5.454364 33 H 7.144841 6.031291 5.064512 5.490701 6.688102 34 H 6.166129 4.964328 4.299907 5.120921 6.291649 35 H 7.713795 6.750796 6.216266 6.796151 7.751600 36 H 6.212309 5.420884 5.062151 5.597355 6.366644 37 H 7.270559 6.488600 5.804567 6.029829 6.858667 38 H 4.102011 2.774311 2.851544 4.240785 5.214699 39 H 4.153867 2.900661 2.767261 4.000255 4.989608 40 H 5.348907 3.965219 3.475901 4.672401 5.894807 6 7 8 9 10 6 C 0.000000 7 O 1.359054 0.000000 8 C 4.368116 5.726028 0.000000 9 C 5.153695 6.459502 1.546923 0.000000 10 C 5.077708 6.384993 1.554860 2.532734 0.000000 11 C 5.200619 6.390382 2.637024 3.122922 1.523756 12 C 5.307224 6.516347 2.630717 1.546729 3.963798 13 C 5.653643 6.703609 3.801043 2.530187 4.966533 14 C 6.642749 7.855627 3.546651 2.548192 4.774972 15 C 7.191688 8.276573 4.794525 3.928858 6.156638 16 C 5.137884 6.467230 1.536020 2.509556 2.468458 17 H 2.153532 2.687431 4.712756 5.867030 5.420122 18 H 3.377499 4.538964 2.777322 4.128153 3.546787 19 H 3.374859 4.477509 2.773618 2.673849 3.363591 20 H 2.140053 2.565617 4.722330 4.967625 5.314995 21 H 1.903065 0.961667 6.136484 7.004911 6.799699 22 H 6.189358 7.512067 2.148553 1.098115 2.680946 23 H 5.101560 6.338833 2.165495 1.093706 2.740885 24 H 6.128443 7.451435 2.154300 2.752874 1.097821 25 H 4.969311 6.224550 2.153730 3.467006 1.096517 26 H 6.019677 7.147901 3.556986 4.100256 2.157030 27 H 4.382773 5.481027 2.928847 3.534541 2.178992 28 H 5.687206 6.865885 2.948078 2.853545 2.186987 29 H 4.548057 5.723079 2.624814 2.157418 4.141635 30 H 6.088451 7.026189 4.670166 3.497864 5.949663 31 H 4.944451 5.914673 3.820351 2.775231 4.894635 32 H 6.534770 7.600496 4.261290 2.785533 5.189463 33 H 7.440264 8.665463 4.074670 2.828234 5.062200 34 H 6.754624 8.020592 3.287465 2.681506 4.423935 35 H 8.178827 9.278233 5.533146 4.708533 6.805875 36 H 6.653307 7.674352 4.769923 4.201263 6.240752 37 H 7.445163 8.446350 5.401679 4.352776 6.760997 38 H 5.166416 6.445198 2.189589 3.474130 2.650355 39 H 5.060119 6.330527 2.196613 2.844699 3.452514 40 H 6.185697 7.526378 2.166421 2.674151 2.735347 11 12 13 14 15 11 C 0.000000 12 C 4.597456 0.000000 13 C 5.193276 1.529573 0.000000 14 C 5.631763 1.537109 2.529566 0.000000 15 C 7.036453 2.580355 3.131708 1.525058 0.000000 16 C 3.899747 3.100439 4.565418 3.415527 4.493972 17 H 6.019086 6.002337 6.776972 7.019719 7.466026 18 H 4.615324 4.492994 5.669082 5.257875 5.965938 19 H 3.022828 3.240786 3.247553 4.748883 5.740701 20 H 4.921010 5.145095 4.946857 6.658726 7.296378 21 H 6.950279 7.038087 7.361534 8.286481 8.644340 22 H 3.343065 2.173109 3.134164 2.540875 4.059228 23 H 2.746618 2.166209 2.485640 3.358477 4.668516 24 H 2.147403 4.192313 5.266012 4.686709 6.139322 25 H 2.143087 4.765442 5.854582 5.540078 6.833187 26 H 1.093356 5.615390 6.228326 6.543187 7.988682 27 H 1.092432 4.836364 5.295206 6.064715 7.360130 28 H 1.093239 4.291756 4.653411 5.312134 6.738798 29 H 4.886937 1.098569 2.133281 2.146927 2.744124 30 H 6.252351 2.189488 1.092780 2.776835 2.801890 31 H 4.886980 2.174957 1.093246 3.484964 4.098605 32 H 5.268587 2.174606 1.095804 2.814540 3.565141 33 H 5.764796 2.154043 2.726512 1.098298 2.157853 34 H 5.514140 2.159081 3.465884 1.094614 2.142740 35 H 7.774510 3.520910 4.121202 2.171506 1.093348 36 H 7.202718 2.831542 3.514783 2.173517 1.094641 37 H 7.458640 2.894384 2.872644 2.186209 1.092776 38 H 4.126944 4.149745 5.583827 4.481940 5.473937 39 H 4.786369 2.853483 4.337554 3.025240 3.792722 40 H 4.164781 3.324623 4.797329 3.242420 4.431407 16 17 18 19 20 16 C 0.000000 17 H 4.857748 0.000000 18 H 2.511323 2.434448 0.000000 19 H 4.211517 4.932131 4.289881 0.000000 20 H 5.927239 4.281009 4.933685 2.451711 0.000000 21 H 6.686738 2.298014 4.514898 5.244159 3.504828 22 H 2.717242 6.763237 4.802183 3.643320 6.011630 23 H 3.455400 6.172918 4.725273 2.058577 4.491071 24 H 2.608096 6.352087 4.269380 4.220436 6.332998 25 H 2.646404 4.971359 3.129348 3.992501 5.565361 26 H 4.623709 6.717422 5.320660 4.059094 5.784395 27 H 4.296542 5.411309 4.430773 2.537186 4.025367 28 H 4.289917 6.726014 5.319793 2.903362 5.054413 29 H 2.931488 5.092840 3.773397 3.217966 4.705299 30 H 5.238561 7.151435 6.208825 4.110915 5.441988 31 H 4.845610 6.342439 5.544459 2.477017 3.966816 32 H 5.073278 7.714723 6.466905 3.738977 5.643889 33 H 4.091941 7.957707 6.138561 5.137088 7.227036 34 H 2.735772 6.834068 4.824620 5.105635 7.046229 35 H 5.017425 8.292420 6.661822 6.740608 8.364941 36 H 4.348184 6.746367 5.420427 5.732156 7.005764 37 H 5.345067 7.963998 6.680388 5.851271 7.291852 38 H 1.093590 4.521300 2.093563 4.783989 6.247406 39 H 1.092893 4.671004 2.506907 4.464111 5.961886 40 H 1.093448 5.943454 3.566438 4.865324 6.813173 21 22 23 24 25 21 H 0.000000 22 H 8.032703 0.000000 23 H 7.000080 1.738279 0.000000 24 H 7.847855 2.442754 3.095404 0.000000 25 H 6.511245 3.667601 3.748580 1.753373 0.000000 26 H 7.666185 4.134812 3.752040 2.465429 2.454266 27 H 6.079335 4.032468 3.047571 3.070984 2.513983 28 H 7.517133 2.970374 2.208925 2.520171 3.072749 29 H 6.165492 2.977689 2.796460 4.554673 4.743802 30 H 7.645666 4.061751 3.567542 6.245856 6.783128 31 H 6.651380 3.591692 2.403020 5.386944 5.735411 32 H 8.300164 3.066628 2.556795 5.327555 6.183741 33 H 9.160843 2.482870 3.447804 4.809497 5.943325 34 H 8.360875 2.488642 3.685815 4.212281 5.063836 35 H 9.599661 4.631715 5.508691 6.642617 7.456096 36 H 7.953603 4.527622 4.991067 6.355936 6.780648 37 H 8.887160 4.557651 4.884105 6.803593 7.513636 38 H 6.540370 3.673171 4.307916 2.849086 2.359945 39 H 6.499463 3.200834 3.850286 3.657311 3.634958 40 H 7.772157 2.423184 3.665281 2.411577 3.060870 26 27 28 29 30 26 H 0.000000 27 H 1.762838 0.000000 28 H 1.758651 1.768595 0.000000 29 H 5.933991 4.947130 4.788876 0.000000 30 H 7.299344 6.305786 5.742244 2.501154 0.000000 31 H 5.942597 4.783576 4.378243 2.466808 1.760398 32 H 6.219653 5.511033 4.541048 3.056597 1.767275 33 H 6.603119 6.316709 5.274681 3.047760 3.048343 34 H 6.339724 6.035766 5.356236 2.538221 3.809445 35 H 8.664439 8.194879 7.478462 3.742444 3.793098 36 H 8.183684 7.411753 7.046179 2.547599 3.129036 37 H 8.446507 7.716382 7.044524 3.134317 2.231395 38 H 4.686242 4.455049 4.748120 3.856263 6.252800 39 H 5.601846 5.056521 5.092613 2.416709 4.807605 40 H 4.769281 4.791124 4.416576 3.457712 5.484038 31 32 33 34 35 31 H 0.000000 32 H 1.768837 0.000000 33 H 3.748674 2.560942 0.000000 34 H 4.307278 3.759129 1.748713 0.000000 35 H 5.134019 4.390948 2.511166 2.453284 0.000000 36 H 4.300384 4.201269 3.075442 2.526057 1.765255 37 H 3.835248 3.234311 2.517829 3.069554 1.760056 38 H 5.763899 6.120805 5.165152 3.735013 5.945654 39 H 4.698040 4.998746 3.916649 2.386431 4.331661 40 H 5.251569 5.107591 3.703627 2.379479 4.767630 36 37 38 39 40 36 H 0.000000 37 H 1.764695 0.000000 38 H 5.216813 6.358053 0.000000 39 H 3.454715 4.682907 1.767887 0.000000 40 H 4.496884 5.336467 1.755852 1.771171 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.774166 -0.656668 1.256157 2 6 0 -1.586838 0.058601 1.380545 3 6 0 -0.792232 0.380403 0.276157 4 6 0 -1.257887 -0.057524 -0.973067 5 6 0 -2.438302 -0.772353 -1.117859 6 6 0 -3.208252 -1.078338 0.002603 7 8 0 -4.354244 -1.783543 -0.188230 8 6 0 0.487177 1.214224 0.412974 9 6 0 1.579961 0.738778 -0.573303 10 6 0 0.166727 2.712604 0.148861 11 6 0 -0.361020 3.095962 -1.228219 12 6 0 2.070729 -0.718841 -0.409398 13 6 0 2.150346 -1.417584 -1.767711 14 6 0 3.419895 -0.778289 0.324717 15 6 0 3.860282 -2.176980 0.743669 16 6 0 1.041602 1.145748 1.843806 17 1 0 -3.359500 -0.888665 2.142428 18 1 0 -1.285057 0.363975 2.375060 19 1 0 -0.686727 0.159617 -1.867972 20 1 0 -2.775804 -1.103688 -2.093148 21 1 0 -4.779986 -1.924436 0.662473 22 1 0 2.433144 1.422873 -0.473567 23 1 0 1.221851 0.881782 -1.596778 24 1 0 1.082296 3.283755 0.350677 25 1 0 -0.561856 3.029870 0.904413 26 1 0 -0.551610 4.171845 -1.267961 27 1 0 -1.300092 2.587102 -1.457593 28 1 0 0.351609 2.866415 -2.024863 29 1 0 1.331993 -1.261443 0.196165 30 1 0 2.479158 -2.455868 -1.678170 31 1 0 1.174258 -1.427414 -2.259993 32 1 0 2.854394 -0.900983 -2.429696 33 1 0 4.187051 -0.327741 -0.319284 34 1 0 3.370585 -0.145198 1.216314 35 1 0 4.795456 -2.140135 1.308914 36 1 0 3.107614 -2.652138 1.380815 37 1 0 4.026445 -2.832126 -0.115013 38 1 0 0.371737 1.630470 2.559533 39 1 0 1.201784 0.117212 2.176780 40 1 0 1.997070 1.674814 1.896705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6648119 0.3317192 0.2823000 Standard basis: 6-31G(d,p) (6D, 7F) There are 360 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. 360 basis functions, 616 primitive gaussians, 360 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1152.6084960314 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 360 RedAO= T NBF= 360 NBsUse= 360 1.00D-06 NBFU= 360 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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(RB+HF-LYP) = -661.313575340 A.U. after 14 cycles Convg = 0.6201D-08 -V/T = 2.0094 S**2 = 0.0000 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17572 -10.24275 -10.19473 -10.18429 -10.18368 Alpha occ. eigenvalues -- -10.18260 -10.18202 -10.17870 -10.17676 -10.17545 Alpha occ. eigenvalues -- -10.17119 -10.17006 -10.16938 -10.16715 -10.16650 Alpha occ. eigenvalues -- -10.16438 -1.06000 -0.85519 -0.82020 -0.79027 Alpha occ. eigenvalues -- -0.74450 -0.73574 -0.72470 -0.71465 -0.67384 Alpha occ. eigenvalues -- -0.63554 -0.62106 -0.61011 -0.59865 -0.55348 Alpha occ. eigenvalues -- -0.54127 -0.54086 -0.48311 -0.46173 -0.45720 Alpha occ. eigenvalues -- -0.44914 -0.43784 -0.43074 -0.42469 -0.41679 Alpha occ. eigenvalues -- -0.40861 -0.40493 -0.40323 -0.40075 -0.38634 Alpha occ. eigenvalues -- -0.37594 -0.37111 -0.36356 -0.35825 -0.35353 Alpha occ. eigenvalues -- -0.34359 -0.33664 -0.33186 -0.32366 -0.31946 Alpha occ. eigenvalues -- -0.31441 -0.30484 -0.29729 -0.29108 -0.24679 Alpha occ. eigenvalues -- -0.21215 Alpha virt. eigenvalues -- 0.00172 0.01837 0.07291 0.08084 0.09836 Alpha virt. eigenvalues -- 0.10728 0.11509 0.11981 0.13143 0.13908 Alpha virt. eigenvalues -- 0.15013 0.15194 0.15568 0.16406 0.16466 Alpha virt. eigenvalues -- 0.16588 0.17826 0.18018 0.18683 0.18885 Alpha virt. eigenvalues -- 0.19259 0.19887 0.20589 0.20815 0.22051 Alpha virt. eigenvalues -- 0.23508 0.24567 0.24650 0.25104 0.25686 Alpha virt. eigenvalues -- 0.26605 0.26841 0.27620 0.28442 0.28697 Alpha virt. eigenvalues -- 0.29560 0.31472 0.34466 0.35651 0.36037 Alpha virt. eigenvalues -- 0.38616 0.48328 0.49580 0.50122 0.50958 Alpha virt. eigenvalues -- 0.51698 0.51964 0.52972 0.54105 0.54430 Alpha virt. eigenvalues -- 0.54919 0.55775 0.57848 0.58681 0.59531 Alpha virt. eigenvalues -- 0.60081 0.60880 0.61388 0.61708 0.62642 Alpha virt. eigenvalues -- 0.63091 0.64172 0.64892 0.65208 0.66723 Alpha virt. eigenvalues -- 0.67277 0.67937 0.70284 0.71433 0.71756 Alpha virt. eigenvalues -- 0.74142 0.74771 0.76991 0.78102 0.79863 Alpha virt. eigenvalues -- 0.80096 0.81183 0.82358 0.82562 0.83579 Alpha virt. eigenvalues -- 0.84283 0.85299 0.85879 0.86423 0.86817 Alpha virt. eigenvalues -- 0.87113 0.88053 0.88261 0.89116 0.89869 Alpha virt. eigenvalues -- 0.90050 0.91535 0.91753 0.92378 0.93253 Alpha virt. eigenvalues -- 0.93709 0.94310 0.94725 0.95347 0.97000 Alpha virt. eigenvalues -- 0.97499 0.98156 0.99307 1.00084 1.00518 Alpha virt. eigenvalues -- 1.01283 1.03877 1.04762 1.05541 1.06067 Alpha virt. eigenvalues -- 1.06522 1.07832 1.10775 1.12317 1.16025 Alpha virt. eigenvalues -- 1.18932 1.20137 1.22219 1.22987 1.25900 Alpha virt. eigenvalues -- 1.27359 1.29395 1.31739 1.33689 1.36288 Alpha virt. eigenvalues -- 1.38105 1.39524 1.40122 1.41352 1.42350 Alpha virt. eigenvalues -- 1.44015 1.46719 1.48149 1.50119 1.53763 Alpha virt. eigenvalues -- 1.56788 1.58936 1.59577 1.59660 1.62398 Alpha virt. eigenvalues -- 1.65370 1.66786 1.68524 1.70848 1.72514 Alpha virt. eigenvalues -- 1.74547 1.77126 1.79136 1.79869 1.81678 Alpha virt. eigenvalues -- 1.83443 1.84790 1.85221 1.85983 1.86882 Alpha virt. eigenvalues -- 1.88082 1.89258 1.89671 1.90335 1.91043 Alpha virt. eigenvalues -- 1.92090 1.92739 1.93660 1.95604 1.95957 Alpha virt. eigenvalues -- 1.98167 1.99990 2.00281 2.01111 2.01435 Alpha virt. eigenvalues -- 2.02390 2.05421 2.05933 2.06563 2.06690 Alpha virt. eigenvalues -- 2.07476 2.07702 2.09553 2.11281 2.12003 Alpha virt. eigenvalues -- 2.12489 2.12739 2.13390 2.14233 2.15347 Alpha virt. eigenvalues -- 2.16216 2.16443 2.18441 2.19341 2.21570 Alpha virt. eigenvalues -- 2.21895 2.25400 2.25873 2.27999 2.28573 Alpha virt. eigenvalues -- 2.29095 2.30012 2.31058 2.32426 2.32757 Alpha virt. eigenvalues -- 2.34697 2.36599 2.37244 2.39848 2.40640 Alpha virt. eigenvalues -- 2.41096 2.41747 2.42161 2.43612 2.44511 Alpha virt. eigenvalues -- 2.47306 2.48586 2.49342 2.50072 2.52399 Alpha virt. eigenvalues -- 2.53497 2.55138 2.56942 2.57709 2.58931 Alpha virt. eigenvalues -- 2.60910 2.61796 2.63494 2.64539 2.65493 Alpha virt. eigenvalues -- 2.66614 2.70174 2.71040 2.71660 2.72375 Alpha virt. eigenvalues -- 2.73492 2.74852 2.75449 2.76006 2.76677 Alpha virt. eigenvalues -- 2.78071 2.78601 2.80012 2.81382 2.82387 Alpha virt. eigenvalues -- 2.83999 2.85838 2.86297 2.88304 2.89437 Alpha virt. eigenvalues -- 2.90512 2.91082 2.91172 2.92772 2.93083 Alpha virt. eigenvalues -- 2.94050 2.96068 2.96687 2.99635 3.03990 Alpha virt. eigenvalues -- 3.08109 3.10040 3.19237 3.20956 3.22119 Alpha virt. eigenvalues -- 3.22933 3.24821 3.26998 3.31665 3.32936 Alpha virt. eigenvalues -- 3.34215 3.35530 3.36925 3.39651 3.41882 Alpha virt. eigenvalues -- 3.43405 3.46423 3.46767 3.47458 3.48149 Alpha virt. eigenvalues -- 3.48996 3.50853 3.52275 3.53021 3.55965 Alpha virt. eigenvalues -- 3.57813 3.58885 3.84875 4.06470 4.16690 Alpha virt. eigenvalues -- 4.19892 4.29767 4.32201 4.37621 4.45706 Alpha virt. eigenvalues -- 4.46754 4.50046 4.53898 4.60679 4.62925 Alpha virt. eigenvalues -- 4.68839 4.77275 4.79828 4.88912 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.063764 0.456128 -0.031083 -0.046645 -0.064190 0.504029 2 C 0.456128 4.934117 0.546744 -0.041189 -0.043303 -0.008047 3 C -0.031083 0.546744 4.781542 0.523813 -0.029013 -0.034069 4 C -0.046645 -0.041189 0.523813 4.918901 0.512633 -0.020343 5 C -0.064190 -0.043303 -0.029013 0.512633 4.911203 0.539819 6 C 0.504029 -0.008047 -0.034069 -0.020343 0.539819 4.532760 7 O -0.063367 0.004703 0.000280 0.002977 -0.052685 0.271827 8 C 0.007325 -0.054293 0.355961 -0.057446 0.005970 0.000270 9 C -0.000164 0.003942 -0.049688 -0.006523 0.000398 -0.000017 10 C -0.000083 -0.003286 -0.049471 -0.005831 -0.000019 0.000034 11 C 0.000024 -0.000186 -0.008581 -0.002403 -0.000324 0.000005 12 C 0.000004 0.000028 -0.007124 -0.002302 -0.000075 0.000006 13 C 0.000000 0.000009 0.000309 -0.002126 -0.000138 0.000003 14 C 0.000000 -0.000009 0.000030 0.000108 0.000002 0.000000 15 C 0.000000 0.000001 0.000018 -0.000001 0.000000 0.000000 16 C 0.000219 -0.010819 -0.048294 0.005475 -0.000148 -0.000011 17 H 0.352550 -0.028595 0.003856 0.000720 0.005137 -0.048423 18 H -0.039107 0.362249 -0.043111 0.006315 0.000577 0.003961 19 H 0.000518 0.006242 -0.046646 0.366019 -0.039935 0.005005 20 H 0.006870 0.000292 0.004100 -0.036880 0.356388 -0.038098 21 H -0.006745 0.000746 -0.000046 -0.000168 0.006479 -0.037839 22 H 0.000002 -0.000093 0.005815 0.000131 -0.000008 0.000000 23 H 0.000012 -0.000374 -0.013774 0.001798 0.000286 -0.000012 24 H 0.000004 0.000024 0.006221 0.000021 0.000003 0.000000 25 H -0.000083 0.003198 -0.006448 -0.000191 -0.000009 -0.000014 26 H -0.000001 0.000001 0.000280 0.000040 0.000004 0.000000 27 H -0.000074 0.000110 0.004678 0.006525 0.000524 -0.000019 28 H 0.000000 -0.000001 -0.000638 0.000061 0.000012 -0.000001 29 H -0.000016 0.000928 0.006992 0.001420 -0.000198 -0.000028 30 H 0.000000 -0.000001 -0.000028 0.000058 0.000004 0.000000 31 H -0.000006 -0.000008 0.000296 0.001816 0.000382 0.000002 32 H 0.000000 0.000000 0.000012 0.000016 0.000000 0.000000 33 H 0.000000 0.000000 -0.000015 -0.000002 0.000000 0.000000 34 H 0.000000 -0.000006 0.000090 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.000001 -0.000015 -0.000001 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000245 0.001226 -0.009514 -0.000288 0.000005 -0.000007 39 H -0.000113 0.001297 -0.003911 0.000071 -0.000010 -0.000003 40 H -0.000008 0.000351 0.004940 -0.000111 0.000002 0.000000 7 8 9 10 11 12 1 C -0.063367 0.007325 -0.000164 -0.000083 0.000024 0.000004 2 C 0.004703 -0.054293 0.003942 -0.003286 -0.000186 0.000028 3 C 0.000280 0.355961 -0.049688 -0.049471 -0.008581 -0.007124 4 C 0.002977 -0.057446 -0.006523 -0.005831 -0.002403 -0.002302 5 C -0.052685 0.005970 0.000398 -0.000019 -0.000324 -0.000075 6 C 0.271827 0.000270 -0.000017 0.000034 0.000005 0.000006 7 O 8.103671 0.000001 0.000000 0.000000 0.000000 0.000000 8 C 0.000001 4.973593 0.368516 0.368786 -0.036436 -0.024624 9 C 0.000000 0.368516 5.030908 -0.050181 -0.006997 0.357264 10 C 0.000000 0.368786 -0.050181 4.942219 0.368018 0.004303 11 C 0.000000 -0.036436 -0.006997 0.368018 4.946919 0.000202 12 C 0.000000 -0.024624 0.357264 0.004303 0.000202 4.861123 13 C 0.000000 0.001862 -0.037087 -0.000155 -0.000011 0.374822 14 C 0.000000 -0.001735 -0.030476 -0.000050 -0.000002 0.386710 15 C 0.000000 -0.000007 0.004377 0.000002 0.000000 -0.042534 16 C 0.000000 0.361700 -0.058783 -0.053177 0.005219 -0.004463 17 H -0.006414 -0.000166 0.000002 0.000000 0.000000 0.000000 18 H -0.000065 -0.014464 0.000227 0.000237 0.000006 -0.000027 19 H -0.000067 -0.010461 0.002074 -0.000176 0.000033 -0.000515 20 H -0.001426 -0.000140 0.000008 -0.000001 -0.000001 -0.000002 21 H 0.299112 -0.000001 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 -0.030159 0.364040 -0.004972 -0.000501 -0.042552 23 H 0.000000 -0.027918 0.368531 -0.006968 0.001515 -0.042557 24 H 0.000000 -0.035906 -0.008204 0.371161 -0.040798 0.000022 25 H 0.000000 -0.031399 0.005818 0.372264 -0.039899 -0.000142 26 H 0.000000 0.004129 0.000186 -0.026513 0.375633 -0.000002 27 H 0.000000 -0.006203 -0.000565 -0.034118 0.383645 -0.000014 28 H 0.000000 -0.005385 0.001968 -0.035623 0.385195 -0.000073 29 H 0.000000 -0.005668 -0.057361 0.000562 -0.000012 0.393003 30 H 0.000000 -0.000125 0.004830 0.000002 0.000000 -0.030528 31 H 0.000000 -0.000035 -0.005712 0.000000 -0.000007 -0.029604 32 H 0.000000 0.000085 -0.007295 0.000007 -0.000003 -0.034511 33 H 0.000000 0.000153 -0.006488 0.000008 0.000000 -0.036450 34 H 0.000000 -0.000823 -0.004276 -0.000094 -0.000001 -0.039786 35 H 0.000000 0.000000 -0.000149 0.000000 0.000000 0.004163 36 H 0.000000 0.000018 0.000005 0.000000 0.000000 -0.005102 37 H 0.000000 -0.000006 0.000042 0.000000 0.000000 -0.004800 38 H 0.000000 -0.022426 0.006012 -0.008484 0.000088 0.000010 39 H 0.000000 -0.025401 -0.005937 0.005328 -0.000186 0.002619 40 H 0.000000 -0.028298 -0.006902 -0.005341 -0.000018 -0.001035 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000219 0.352550 -0.039107 2 C 0.000009 -0.000009 0.000001 -0.010819 -0.028595 0.362249 3 C 0.000309 0.000030 0.000018 -0.048294 0.003856 -0.043111 4 C -0.002126 0.000108 -0.000001 0.005475 0.000720 0.006315 5 C -0.000138 0.000002 0.000000 -0.000148 0.005137 0.000577 6 C 0.000003 0.000000 0.000000 -0.000011 -0.048423 0.003961 7 O 0.000000 0.000000 0.000000 0.000000 -0.006414 -0.000065 8 C 0.001862 -0.001735 -0.000007 0.361700 -0.000166 -0.014464 9 C -0.037087 -0.030476 0.004377 -0.058783 0.000002 0.000227 10 C -0.000155 -0.000050 0.000002 -0.053177 0.000000 0.000237 11 C -0.000011 -0.000002 0.000000 0.005219 0.000000 0.000006 12 C 0.374822 0.386710 -0.042534 -0.004463 0.000000 -0.000027 13 C 4.969847 -0.053233 -0.004831 0.000146 0.000000 0.000001 14 C -0.053233 4.909877 0.365509 -0.001307 0.000000 -0.000001 15 C -0.004831 0.365509 4.931583 -0.000149 0.000000 0.000000 16 C 0.000146 -0.001307 -0.000149 5.017491 0.000011 0.004917 17 H 0.000000 0.000000 0.000000 0.000011 0.652829 -0.007262 18 H 0.000001 -0.000001 0.000000 0.004917 -0.007262 0.645929 19 H 0.000073 0.000012 0.000000 0.000095 0.000017 -0.000209 20 H 0.000000 0.000000 0.000000 0.000002 -0.000204 0.000018 21 H 0.000000 0.000000 0.000000 0.000000 0.006530 -0.000015 22 H 0.001379 -0.009835 0.000358 -0.009609 0.000000 -0.000008 23 H -0.009233 0.003532 -0.000202 0.006797 0.000000 -0.000006 24 H 0.000000 -0.000028 0.000000 -0.006223 0.000000 -0.000043 25 H 0.000002 0.000001 0.000000 -0.007981 0.000003 0.000159 26 H 0.000000 0.000000 0.000000 -0.000147 0.000000 0.000001 27 H 0.000003 0.000000 0.000000 0.000102 -0.000001 -0.000003 28 H -0.000002 0.000000 0.000000 0.000053 0.000000 -0.000001 29 H -0.046642 -0.047388 -0.005678 -0.002731 -0.000002 -0.000036 30 H 0.377683 -0.005107 0.001525 0.000006 0.000000 0.000000 31 H 0.375446 0.005272 0.000096 0.000009 0.000000 0.000000 32 H 0.378462 -0.006435 -0.000290 -0.000012 0.000000 0.000000 33 H -0.009581 0.375980 -0.039932 -0.000012 0.000000 0.000000 34 H 0.005970 0.381342 -0.038565 0.001681 0.000000 -0.000001 35 H 0.000122 -0.026505 0.377454 0.000005 0.000000 0.000000 36 H -0.000563 -0.036790 0.386002 -0.000020 0.000000 0.000000 37 H 0.001663 -0.034120 0.387403 0.000002 0.000000 0.000000 38 H 0.000000 0.000159 -0.000002 0.368436 0.000007 0.001279 39 H -0.000044 -0.002101 0.000242 0.374180 0.000000 0.001067 40 H -0.000011 -0.001022 0.000016 0.372717 0.000000 -0.000203 19 20 21 22 23 24 1 C 0.000518 0.006870 -0.006745 0.000002 0.000012 0.000004 2 C 0.006242 0.000292 0.000746 -0.000093 -0.000374 0.000024 3 C -0.046646 0.004100 -0.000046 0.005815 -0.013774 0.006221 4 C 0.366019 -0.036880 -0.000168 0.000131 0.001798 0.000021 5 C -0.039935 0.356388 0.006479 -0.000008 0.000286 0.000003 6 C 0.005005 -0.038098 -0.037839 0.000000 -0.000012 0.000000 7 O -0.000067 -0.001426 0.299112 0.000000 0.000000 0.000000 8 C -0.010461 -0.000140 -0.000001 -0.030159 -0.027918 -0.035906 9 C 0.002074 0.000008 0.000000 0.364040 0.368531 -0.008204 10 C -0.000176 -0.000001 0.000000 -0.004972 -0.006968 0.371161 11 C 0.000033 -0.000001 0.000000 -0.000501 0.001515 -0.040798 12 C -0.000515 -0.000002 0.000000 -0.042552 -0.042557 0.000022 13 C 0.000073 0.000000 0.000000 0.001379 -0.009233 0.000000 14 C 0.000012 0.000000 0.000000 -0.009835 0.003532 -0.000028 15 C 0.000000 0.000000 0.000000 0.000358 -0.000202 0.000000 16 C 0.000095 0.000002 0.000000 -0.009609 0.006797 -0.006223 17 H 0.000017 -0.000204 0.006530 0.000000 0.000000 0.000000 18 H -0.000209 0.000018 -0.000015 -0.000008 -0.000006 -0.000043 19 H 0.640029 -0.007242 0.000007 -0.000189 0.000884 -0.000042 20 H -0.007242 0.625239 -0.000365 0.000000 0.000009 0.000000 21 H 0.000007 -0.000365 0.417310 0.000000 0.000000 0.000000 22 H -0.000189 0.000000 0.000000 0.657341 -0.036012 0.005161 23 H 0.000884 0.000009 0.000000 -0.036012 0.656173 -0.000282 24 H -0.000042 0.000000 0.000000 0.005161 -0.000282 0.658487 25 H 0.000041 0.000000 0.000000 0.000018 0.000011 -0.037014 26 H 0.000038 0.000000 0.000000 -0.000049 -0.000130 -0.003689 27 H 0.000311 -0.000010 0.000000 0.000057 0.000180 0.005727 28 H 0.000051 0.000000 0.000000 0.000545 0.003650 -0.004554 29 H -0.000271 -0.000001 0.000000 0.005782 0.003110 -0.000011 30 H -0.000034 0.000000 0.000000 -0.000239 0.000369 0.000000 31 H 0.002188 0.000015 0.000000 -0.000018 0.002402 -0.000001 32 H -0.000015 0.000000 0.000000 0.001616 0.002012 0.000000 33 H -0.000001 0.000000 0.000000 0.004663 0.000242 0.000000 34 H -0.000001 0.000000 0.000000 0.001389 0.000012 -0.000011 35 H 0.000000 0.000000 0.000000 -0.000013 0.000003 0.000000 36 H 0.000000 0.000000 0.000000 0.000020 -0.000001 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.000000 38 H 0.000001 0.000000 0.000000 0.000002 -0.000200 -0.000151 39 H 0.000004 0.000000 0.000000 -0.000056 -0.000079 0.000026 40 H -0.000007 0.000000 0.000000 0.004998 0.000013 0.004350 25 26 27 28 29 30 1 C -0.000083 -0.000001 -0.000074 0.000000 -0.000016 0.000000 2 C 0.003198 0.000001 0.000110 -0.000001 0.000928 -0.000001 3 C -0.006448 0.000280 0.004678 -0.000638 0.006992 -0.000028 4 C -0.000191 0.000040 0.006525 0.000061 0.001420 0.000058 5 C -0.000009 0.000004 0.000524 0.000012 -0.000198 0.000004 6 C -0.000014 0.000000 -0.000019 -0.000001 -0.000028 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C -0.031399 0.004129 -0.006203 -0.005385 -0.005668 -0.000125 9 C 0.005818 0.000186 -0.000565 0.001968 -0.057361 0.004830 10 C 0.372264 -0.026513 -0.034118 -0.035623 0.000562 0.000002 11 C -0.039899 0.375633 0.383645 0.385195 -0.000012 0.000000 12 C -0.000142 -0.000002 -0.000014 -0.000073 0.393003 -0.030528 13 C 0.000002 0.000000 0.000003 -0.000002 -0.046642 0.377683 14 C 0.000001 0.000000 0.000000 0.000000 -0.047388 -0.005107 15 C 0.000000 0.000000 0.000000 0.000000 -0.005678 0.001525 16 C -0.007981 -0.000147 0.000102 0.000053 -0.002731 0.000006 17 H 0.000003 0.000000 -0.000001 0.000000 -0.000002 0.000000 18 H 0.000159 0.000001 -0.000003 -0.000001 -0.000036 0.000000 19 H 0.000041 0.000038 0.000311 0.000051 -0.000271 -0.000034 20 H 0.000000 0.000000 -0.000010 0.000000 -0.000001 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000018 -0.000049 0.000057 0.000545 0.005782 -0.000239 23 H 0.000011 -0.000130 0.000180 0.003650 0.003110 0.000369 24 H -0.037014 -0.003689 0.005727 -0.004554 -0.000011 0.000000 25 H 0.650041 -0.004074 -0.004633 0.005635 -0.000009 0.000000 26 H -0.004074 0.617473 -0.029693 -0.032049 0.000000 0.000000 27 H -0.004633 -0.029693 0.591799 -0.033269 0.000001 0.000000 28 H 0.005635 -0.032049 -0.033269 0.613146 0.000002 0.000000 29 H -0.000009 0.000000 0.000001 0.000002 0.653218 -0.003421 30 H 0.000000 0.000000 0.000000 0.000000 -0.003421 0.617261 31 H 0.000000 0.000000 -0.000006 -0.000006 -0.004063 -0.030171 32 H 0.000000 0.000000 0.000000 0.000003 0.006117 -0.033657 33 H 0.000000 0.000000 0.000000 0.000000 0.006647 -0.000068 34 H 0.000004 0.000000 0.000000 0.000000 -0.003449 0.000011 35 H 0.000000 0.000000 0.000000 0.000000 0.000041 -0.000139 36 H 0.000000 0.000000 0.000000 0.000000 0.005882 0.000440 37 H 0.000000 0.000000 0.000000 0.000000 -0.000284 0.002940 38 H 0.006605 -0.000010 -0.000003 0.000006 -0.000146 0.000000 39 H -0.000040 0.000003 0.000002 0.000001 0.003191 0.000004 40 H -0.000277 -0.000003 0.000001 -0.000002 0.000272 0.000000 31 32 33 34 35 36 1 C -0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 2 C -0.000008 0.000000 0.000000 -0.000006 0.000000 -0.000001 3 C 0.000296 0.000012 -0.000015 0.000090 0.000000 -0.000015 4 C 0.001816 0.000016 -0.000002 0.000000 0.000000 -0.000001 5 C 0.000382 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C -0.000035 0.000085 0.000153 -0.000823 0.000000 0.000018 9 C -0.005712 -0.007295 -0.006488 -0.004276 -0.000149 0.000005 10 C 0.000000 0.000007 0.000008 -0.000094 0.000000 0.000000 11 C -0.000007 -0.000003 0.000000 -0.000001 0.000000 0.000000 12 C -0.029604 -0.034511 -0.036450 -0.039786 0.004163 -0.005102 13 C 0.375446 0.378462 -0.009581 0.005970 0.000122 -0.000563 14 C 0.005272 -0.006435 0.375980 0.381342 -0.026505 -0.036790 15 C 0.000096 -0.000290 -0.039932 -0.038565 0.377454 0.386002 16 C 0.000009 -0.000012 -0.000012 0.001681 0.000005 -0.000020 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 19 H 0.002188 -0.000015 -0.000001 -0.000001 0.000000 0.000000 20 H 0.000015 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000018 0.001616 0.004663 0.001389 -0.000013 0.000020 23 H 0.002402 0.002012 0.000242 0.000012 0.000003 -0.000001 24 H -0.000001 0.000000 0.000000 -0.000011 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000004 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H -0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 28 H -0.000006 0.000003 0.000000 0.000000 0.000000 0.000000 29 H -0.004063 0.006117 0.006647 -0.003449 0.000041 0.005882 30 H -0.030171 -0.033657 -0.000068 0.000011 -0.000139 0.000440 31 H 0.615660 -0.032936 -0.000001 -0.000220 0.000001 -0.000025 32 H -0.032936 0.624358 0.006337 -0.000011 -0.000019 0.000069 33 H -0.000001 0.006337 0.654268 -0.039122 -0.002587 0.005723 34 H -0.000220 -0.000011 -0.039122 0.644755 -0.004264 -0.004571 35 H 0.000001 -0.000019 -0.002587 -0.004264 0.618597 -0.032236 36 H -0.000025 0.000069 0.005723 -0.004571 -0.032236 0.613350 37 H -0.000178 0.000264 -0.005399 0.005462 -0.032025 -0.033951 38 H 0.000000 0.000000 -0.000005 0.000010 0.000000 -0.000002 39 H -0.000002 0.000003 0.000072 0.000855 -0.000014 0.000320 40 H 0.000000 0.000001 0.000078 0.002773 -0.000002 0.000002 37 38 39 40 1 C 0.000000 0.000245 -0.000113 -0.000008 2 C 0.000000 0.001226 0.001297 0.000351 3 C 0.000000 -0.009514 -0.003911 0.004940 4 C 0.000000 -0.000288 0.000071 -0.000111 5 C 0.000000 0.000005 -0.000010 0.000002 6 C 0.000000 -0.000007 -0.000003 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 8 C -0.000006 -0.022426 -0.025401 -0.028298 9 C 0.000042 0.006012 -0.005937 -0.006902 10 C 0.000000 -0.008484 0.005328 -0.005341 11 C 0.000000 0.000088 -0.000186 -0.000018 12 C -0.004800 0.000010 0.002619 -0.001035 13 C 0.001663 0.000000 -0.000044 -0.000011 14 C -0.034120 0.000159 -0.002101 -0.001022 15 C 0.387403 -0.000002 0.000242 0.000016 16 C 0.000002 0.368436 0.374180 0.372717 17 H 0.000000 0.000007 0.000000 0.000000 18 H 0.000000 0.001279 0.001067 -0.000203 19 H 0.000000 0.000001 0.000004 -0.000007 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000002 -0.000056 0.004998 23 H 0.000004 -0.000200 -0.000079 0.000013 24 H 0.000000 -0.000151 0.000026 0.004350 25 H 0.000000 0.006605 -0.000040 -0.000277 26 H 0.000000 -0.000010 0.000003 -0.000003 27 H 0.000000 -0.000003 0.000002 0.000001 28 H 0.000000 0.000006 0.000001 -0.000002 29 H -0.000284 -0.000146 0.003191 0.000272 30 H 0.002940 0.000000 0.000004 0.000000 31 H -0.000178 0.000000 -0.000002 0.000000 32 H 0.000264 0.000000 0.000003 0.000001 33 H -0.005399 -0.000005 0.000072 0.000078 34 H 0.005462 0.000010 0.000855 0.002773 35 H -0.032025 0.000000 -0.000014 -0.000002 36 H -0.033951 -0.000002 0.000320 0.000002 37 H 0.608379 0.000000 -0.000008 0.000000 38 H 0.000000 0.626468 -0.034489 -0.030971 39 H -0.000008 -0.034489 0.607609 -0.031760 40 H 0.000000 -0.030971 -0.031760 0.618768 Mulliken atomic charges: 1 1 C -0.140009 2 C -0.132123 3 C 0.135490 4 C -0.126467 5 C -0.109772 6 C 0.329211 7 O -0.558548 8 C -0.028843 9 C -0.176341 10 C -0.148389 11 C -0.330137 12 C -0.035457 13 C -0.324145 14 C -0.172389 15 C -0.322393 16 C -0.315377 17 H 0.069405 18 H 0.077618 19 H 0.082172 20 H 0.091427 21 H 0.314995 22 H 0.080994 23 H 0.086202 24 H 0.085749 25 H 0.088410 26 H 0.098574 27 H 0.114947 28 H 0.101277 29 H 0.090249 30 H 0.098389 31 H 0.099415 32 H 0.095820 33 H 0.085490 34 H 0.090846 35 H 0.097566 36 H 0.101447 37 H 0.104612 38 H 0.096138 39 H 0.107260 40 H 0.096689 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.070605 2 C -0.054505 3 C 0.135490 4 C -0.044294 5 C -0.018345 6 C 0.329211 7 O -0.243553 8 C -0.028843 9 C -0.009145 10 C 0.025770 11 C -0.015340 12 C 0.054792 13 C -0.030522 14 C 0.003948 15 C -0.018768 16 C -0.015290 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 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4420.6053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2532 Y= 0.1798 Z= 1.3889 Tot= 1.4232 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.6613 YY= -101.5394 ZZ= -96.5666 XY= 3.0411 XZ= -7.2909 YZ= -2.2537 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5945 YY= -3.2836 ZZ= 1.6892 XY= 3.0411 XZ= -7.2909 YZ= -2.2537 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.6426 YYY= -4.2749 ZZZ= 1.4974 XYY= -6.9875 XXY= -16.3466 XXZ= 36.1421 XZZ= -17.4209 YZZ= -5.3561 YYZ= 5.8627 XYZ= 13.5347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3315.3696 YYYY= -1587.6926 ZZZZ= -850.5365 XXXY= 133.0648 XXXZ= -178.1424 YYYX= 39.7903 YYYZ= -7.6499 ZZZX= -5.2705 ZZZY= 1.6693 XXYY= -831.2741 XXZZ= -689.5712 YYZZ= -410.9106 XXYZ= -68.6538 YYXZ= -29.8920 ZZXY= 28.9787 N-N= 1.152608496031D+03 E-N=-3.837705266878D+03 KE= 6.551322294819D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002538894 -0.001153564 -0.000002517 2 6 -0.003033272 0.000998441 -0.000035040 3 6 -0.000105459 -0.000325279 0.000134661 4 6 0.003113111 0.001051134 -0.000051658 5 6 0.002600298 -0.001300092 0.000006637 6 6 -0.000001897 0.003071944 -0.000022924 7 8 0.003916188 -0.005445450 0.000011662 8 6 -0.000328090 -0.000430061 0.000083139 9 6 0.002899001 0.001958178 -0.001400370 10 6 -0.001922342 0.001671832 -0.001747270 11 6 0.002138359 -0.000521129 -0.002033957 12 6 -0.001191382 -0.001552667 0.000391912 13 6 0.002560850 -0.001399066 0.001138237 14 6 -0.000982618 0.002387429 -0.000800460 15 6 -0.000487497 -0.000042355 0.002626103 16 6 -0.003160966 0.001538267 0.001031592 17 1 -0.000800222 -0.000599869 -0.000007568 18 1 -0.000430401 -0.000074856 -0.000058505 19 1 0.000267599 -0.000177205 -0.000007871 20 1 0.000798748 -0.000423103 -0.000001542 21 1 -0.003986361 -0.002189858 0.000003940 22 1 0.000269244 0.000601244 -0.000030462 23 1 0.000240041 0.000225558 0.000001197 24 1 -0.000073262 0.000854217 -0.000381281 25 1 -0.000585487 -0.000076053 -0.000680598 26 1 0.000087553 0.000383108 -0.001151250 27 1 0.000398755 -0.000613583 -0.000264173 28 1 0.000913967 0.000240754 0.000227302 29 1 -0.000168558 -0.000259440 0.000451408 30 1 0.000297747 -0.000231436 0.000875699 31 1 0.000563639 -0.000659828 -0.000334829 32 1 0.000884950 0.000619686 -0.000071335 33 1 0.000557537 0.000916667 -0.000031418 34 1 -0.000513795 0.000472777 -0.000018864 35 1 -0.000512431 0.000840065 0.000702646 36 1 -0.000760345 -0.000867591 0.000312655 37 1 0.000680881 -0.000289866 0.000683718 38 1 -0.000689078 -0.000027737 -0.000141167 39 1 -0.000575332 0.000046902 0.000425463 40 1 -0.000340776 0.000781883 0.000167089 ------------------------------------------------------------------- Cartesian Forces: Max 0.005445450 RMS 0.001307334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007623066 RMS 0.001539518 Search for a local minimum. Step number 1 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00275 0.00289 Eigenvalues --- 0.00326 0.00375 0.00434 0.00452 0.01350 Eigenvalues --- 0.02094 0.02144 0.02156 0.02184 0.02189 Eigenvalues --- 0.02197 0.02203 0.02221 0.02233 0.03031 Eigenvalues --- 0.03054 0.03303 0.03450 0.04625 0.04687 Eigenvalues --- 0.04712 0.04761 0.04766 0.04859 0.05058 Eigenvalues --- 0.05279 0.05376 0.05411 0.05428 0.05507 Eigenvalues --- 0.05542 0.05556 0.05572 0.05659 0.08717 Eigenvalues --- 0.08966 0.09191 0.12480 0.12663 0.12802 Eigenvalues --- 0.14711 0.15128 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16769 Eigenvalues --- 0.16890 0.21926 0.21930 0.22000 0.22005 Eigenvalues --- 0.22953 0.23995 0.24974 0.25000 0.27242 Eigenvalues --- 0.27914 0.27931 0.28777 0.28874 0.29125 Eigenvalues --- 0.29463 0.29885 0.30008 0.33841 0.33871 Eigenvalues --- 0.33891 0.33924 0.34070 0.34150 0.34282 Eigenvalues --- 0.34285 0.34388 0.34401 0.34417 0.34428 Eigenvalues --- 0.34429 0.34440 0.34441 0.34480 0.34493 Eigenvalues --- 0.34494 0.34533 0.35143 0.35525 0.35561 Eigenvalues --- 0.35607 0.42103 0.42414 0.45849 0.46332 Eigenvalues --- 0.46918 0.47485 0.53139 0.551161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.60671099D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03527573 RMS(Int)= 0.00011781 Iteration 2 RMS(Cart)= 0.00030636 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62993 0.00398 0.00000 0.00843 0.00843 2.63837 R2 2.63048 0.00380 0.00000 0.00799 0.00799 2.63847 R3 2.05443 0.00099 0.00000 0.00281 0.00281 2.05724 R4 2.64199 0.00477 0.00000 0.01040 0.01040 2.65239 R5 2.04701 0.00035 0.00000 0.00097 0.00097 2.04797 R6 2.65180 0.00475 0.00000 0.01056 0.01057 2.66237 R7 2.89743 0.00657 0.00000 0.02245 0.02245 2.91987 R8 2.62211 0.00406 0.00000 0.00850 0.00850 2.63061 R9 2.04774 0.00015 0.00000 0.00042 0.00042 2.04816 R10 2.63336 0.00392 0.00000 0.00830 0.00830 2.64166 R11 2.04831 0.00090 0.00000 0.00253 0.00253 2.05084 R12 2.56824 0.00762 0.00000 0.01430 0.01430 2.58254 R13 1.81729 0.00452 0.00000 0.00817 0.00817 1.82546 R14 2.92326 0.00673 0.00000 0.02395 0.02395 2.94721 R15 2.93826 0.00640 0.00000 0.02334 0.02334 2.96160 R16 2.90266 0.00549 0.00000 0.01891 0.01891 2.92157 R17 2.92289 0.00578 0.00000 0.02057 0.02057 2.94347 R18 2.07514 0.00060 0.00000 0.00175 0.00175 2.07688 R19 2.06681 0.00014 0.00000 0.00042 0.00042 2.06722 R20 2.87948 0.00467 0.00000 0.01550 0.01550 2.89498 R21 2.07458 0.00086 0.00000 0.00251 0.00251 2.07709 R22 2.07212 0.00083 0.00000 0.00243 0.00243 2.07455 R23 2.06614 0.00121 0.00000 0.00349 0.00349 2.06963 R24 2.06440 0.00067 0.00000 0.00194 0.00194 2.06634 R25 2.06592 0.00094 0.00000 0.00271 0.00271 2.06863 R26 2.89047 0.00487 0.00000 0.01645 0.01645 2.90692 R27 2.90472 0.00520 0.00000 0.01797 0.01797 2.92269 R28 2.07599 0.00037 0.00000 0.00109 0.00109 2.07708 R29 2.06506 0.00091 0.00000 0.00262 0.00262 2.06767 R30 2.06594 0.00088 0.00000 0.00254 0.00254 2.06848 R31 2.07077 0.00105 0.00000 0.00307 0.00307 2.07383 R32 2.88194 0.00442 0.00000 0.01472 0.01472 2.89666 R33 2.07548 0.00106 0.00000 0.00311 0.00311 2.07860 R34 2.06852 0.00060 0.00000 0.00174 0.00174 2.07026 R35 2.06613 0.00120 0.00000 0.00346 0.00346 2.06959 R36 2.06857 0.00117 0.00000 0.00341 0.00341 2.07198 R37 2.06505 0.00098 0.00000 0.00282 0.00282 2.06786 R38 2.06659 0.00061 0.00000 0.00177 0.00177 2.06836 R39 2.06527 0.00051 0.00000 0.00146 0.00146 2.06673 R40 2.06632 0.00077 0.00000 0.00223 0.00223 2.06854 A1 2.09697 0.00029 0.00000 0.00100 0.00099 2.09797 A2 2.08996 -0.00001 0.00000 0.00029 0.00029 2.09026 A3 2.09624 -0.00027 0.00000 -0.00129 -0.00129 2.09495 A4 2.13245 0.00044 0.00000 0.00198 0.00198 2.13443 A5 2.05401 -0.00050 0.00000 -0.00268 -0.00268 2.05133 A6 2.09672 0.00005 0.00000 0.00070 0.00070 2.09742 A7 2.02950 -0.00104 0.00000 -0.00405 -0.00404 2.02545 A8 2.12815 0.00019 0.00000 0.00066 0.00065 2.12881 A9 2.12474 0.00085 0.00000 0.00329 0.00329 2.12803 A10 2.13644 0.00040 0.00000 0.00184 0.00184 2.13828 A11 2.09180 0.00009 0.00000 0.00089 0.00088 2.09268 A12 2.05494 -0.00049 0.00000 -0.00272 -0.00272 2.05222 A13 2.09354 0.00027 0.00000 0.00099 0.00099 2.09453 A14 2.11327 -0.00017 0.00000 -0.00072 -0.00072 2.11255 A15 2.07637 -0.00010 0.00000 -0.00027 -0.00027 2.07610 A16 2.07747 -0.00036 0.00000 -0.00176 -0.00176 2.07571 A17 2.14909 0.00007 0.00000 0.00045 0.00045 2.14954 A18 2.05662 0.00029 0.00000 0.00131 0.00132 2.05794 A19 1.90193 0.00098 0.00000 0.00609 0.00609 1.90802 A20 1.94489 0.00031 0.00000 0.00614 0.00614 1.95103 A21 1.91446 0.00012 0.00000 0.00149 0.00148 1.91594 A22 1.93914 -0.00003 0.00000 0.00020 0.00019 1.93933 A23 1.91078 -0.00010 0.00000 -0.00122 -0.00124 1.90954 A24 1.90205 0.00000 0.00000 -0.00090 -0.00092 1.90113 A25 1.84999 -0.00034 0.00000 -0.00636 -0.00636 1.84363 A26 2.03334 0.00253 0.00000 0.01311 0.01310 2.04644 A27 1.87494 -0.00059 0.00000 -0.00102 -0.00102 1.87392 A28 1.90196 -0.00074 0.00000 -0.00190 -0.00190 1.90005 A29 1.90809 -0.00088 0.00000 -0.00427 -0.00429 1.90381 A30 1.90316 -0.00076 0.00000 -0.00286 -0.00288 1.90028 A31 1.83168 0.00024 0.00000 -0.00485 -0.00487 1.82681 A32 2.05708 0.00228 0.00000 0.01166 0.01165 2.06873 A33 1.87366 -0.00048 0.00000 -0.00084 -0.00083 1.87283 A34 1.87415 -0.00049 0.00000 0.00042 0.00041 1.87456 A35 1.90085 -0.00091 0.00000 -0.00557 -0.00559 1.89527 A36 1.89631 -0.00077 0.00000 -0.00307 -0.00310 1.89321 A37 1.85141 0.00021 0.00000 -0.00401 -0.00402 1.84738 A38 1.91855 0.00005 0.00000 0.00007 0.00007 1.91863 A39 1.95012 0.00048 0.00000 0.00317 0.00317 1.95329 A40 1.96055 0.00024 0.00000 0.00149 0.00149 1.96205 A41 1.87642 -0.00028 0.00000 -0.00176 -0.00176 1.87466 A42 1.86895 -0.00019 0.00000 -0.00161 -0.00161 1.86734 A43 1.88550 -0.00035 0.00000 -0.00173 -0.00173 1.88377 A44 1.93148 -0.00016 0.00000 0.00069 0.00068 1.93217 A45 1.94503 0.00039 0.00000 0.00430 0.00430 1.94932 A46 1.88653 0.00005 0.00000 0.00079 0.00080 1.88732 A47 1.93988 -0.00002 0.00000 0.00080 0.00079 1.94067 A48 1.87431 -0.00006 0.00000 -0.00370 -0.00370 1.87061 A49 1.88374 -0.00022 0.00000 -0.00331 -0.00332 1.88043 A50 1.95729 0.00030 0.00000 0.00202 0.00201 1.95930 A51 1.93640 0.00029 0.00000 0.00185 0.00185 1.93825 A52 1.93323 0.00022 0.00000 0.00114 0.00113 1.93436 A53 1.87235 -0.00027 0.00000 -0.00127 -0.00128 1.87107 A54 1.87979 -0.00029 0.00000 -0.00186 -0.00186 1.87793 A55 1.88163 -0.00030 0.00000 -0.00220 -0.00220 1.87943 A56 2.00439 0.00102 0.00000 0.00546 0.00545 2.00984 A57 1.89355 -0.00026 0.00000 -0.00011 -0.00011 1.89344 A58 1.90404 -0.00006 0.00000 0.00127 0.00127 1.90531 A59 1.91305 -0.00031 0.00000 -0.00139 -0.00140 1.91165 A60 1.89620 -0.00052 0.00000 -0.00326 -0.00327 1.89293 A61 1.84607 0.00006 0.00000 -0.00259 -0.00260 1.84348 A62 1.93704 0.00016 0.00000 0.00093 0.00093 1.93796 A63 1.93848 0.00019 0.00000 0.00109 0.00109 1.93957 A64 1.95831 0.00026 0.00000 0.00171 0.00171 1.96002 A65 1.87741 -0.00021 0.00000 -0.00153 -0.00153 1.87588 A66 1.87170 -0.00020 0.00000 -0.00111 -0.00111 1.87059 A67 1.87725 -0.00023 0.00000 -0.00134 -0.00134 1.87591 A68 1.94851 0.00026 0.00000 0.00139 0.00138 1.94990 A69 1.95915 0.00054 0.00000 0.00337 0.00337 1.96252 A70 1.91654 0.00040 0.00000 0.00268 0.00268 1.91922 A71 1.88338 -0.00048 0.00000 -0.00331 -0.00331 1.88007 A72 1.86410 -0.00035 0.00000 -0.00224 -0.00225 1.86186 A73 1.88867 -0.00045 0.00000 -0.00235 -0.00236 1.88631 D1 0.00042 0.00000 0.00000 -0.00029 -0.00029 0.00013 D2 -3.13795 -0.00002 0.00000 -0.00131 -0.00131 -3.13926 D3 3.13746 0.00001 0.00000 0.00013 0.00013 3.13759 D4 -0.00090 -0.00002 0.00000 -0.00090 -0.00090 -0.00180 D5 -0.00098 -0.00001 0.00000 -0.00059 -0.00059 -0.00157 D6 3.13749 0.00000 0.00000 0.00001 0.00001 3.13749 D7 -3.13801 -0.00002 0.00000 -0.00101 -0.00101 -3.13902 D8 0.00046 -0.00001 0.00000 -0.00041 -0.00041 0.00005 D9 0.00079 0.00002 0.00000 0.00143 0.00142 0.00222 D10 3.10031 0.00000 0.00000 -0.00111 -0.00110 3.09921 D11 3.13908 0.00004 0.00000 0.00247 0.00247 3.14155 D12 -0.04459 0.00003 0.00000 -0.00006 -0.00006 -0.04465 D13 -0.00149 -0.00003 0.00000 -0.00178 -0.00177 -0.00326 D14 -3.14079 -0.00002 0.00000 -0.00125 -0.00125 3.14115 D15 -3.10109 0.00001 0.00000 0.00082 0.00082 -3.10027 D16 0.04279 0.00002 0.00000 0.00135 0.00135 0.04414 D17 2.51762 0.00008 0.00000 0.00909 0.00909 2.52671 D18 -1.64676 0.00024 0.00000 0.01260 0.01261 -1.63415 D19 0.39289 -0.00012 0.00000 0.00583 0.00583 0.39872 D20 -0.66834 0.00002 0.00000 0.00624 0.00623 -0.66210 D21 1.45047 0.00018 0.00000 0.00975 0.00976 1.46023 D22 -2.79306 -0.00018 0.00000 0.00298 0.00298 -2.79009 D23 0.00096 0.00002 0.00000 0.00098 0.00098 0.00194 D24 -3.13718 0.00001 0.00000 0.00059 0.00059 -3.13658 D25 3.14031 0.00001 0.00000 0.00047 0.00047 3.14078 D26 0.00217 0.00000 0.00000 0.00008 0.00008 0.00226 D27 0.00031 0.00000 0.00000 0.00025 0.00025 0.00057 D28 -3.13832 -0.00001 0.00000 -0.00031 -0.00031 -3.13863 D29 3.13852 0.00001 0.00000 0.00063 0.00063 3.13916 D30 -0.00011 0.00000 0.00000 0.00007 0.00007 -0.00004 D31 0.00049 0.00000 0.00000 -0.00018 -0.00018 0.00031 D32 3.13899 0.00001 0.00000 0.00040 0.00040 3.13940 D33 -1.06811 -0.00005 0.00000 -0.01219 -0.01219 -1.08030 D34 3.06898 -0.00018 0.00000 -0.01490 -0.01491 3.05407 D35 1.09342 0.00020 0.00000 -0.00780 -0.00780 1.08562 D36 3.09413 -0.00034 0.00000 -0.01726 -0.01726 3.07687 D37 0.94803 -0.00047 0.00000 -0.01997 -0.01998 0.92805 D38 -1.02753 -0.00008 0.00000 -0.01287 -0.01287 -1.04040 D39 1.07798 0.00012 0.00000 -0.00849 -0.00849 1.06950 D40 -1.06812 -0.00001 0.00000 -0.01120 -0.01120 -1.07932 D41 -3.04367 0.00038 0.00000 -0.00410 -0.00409 -3.04777 D42 -1.08276 -0.00028 0.00000 -0.01304 -0.01305 -1.09581 D43 3.04816 -0.00030 0.00000 -0.01327 -0.01328 3.03488 D44 1.06383 -0.00008 0.00000 -0.00845 -0.00844 1.05539 D45 1.05643 0.00012 0.00000 -0.00524 -0.00524 1.05118 D46 -1.09584 0.00010 0.00000 -0.00546 -0.00547 -1.10131 D47 -3.08016 0.00032 0.00000 -0.00065 -0.00064 -3.08080 D48 3.10553 -0.00011 0.00000 -0.01040 -0.01040 3.09513 D49 0.95326 -0.00014 0.00000 -0.01062 -0.01063 0.94264 D50 -1.03106 0.00008 0.00000 -0.00581 -0.00579 -1.03685 D51 -1.16228 0.00016 0.00000 0.00265 0.00265 -1.15964 D52 0.95511 0.00011 0.00000 0.00177 0.00177 0.95688 D53 3.05681 0.00017 0.00000 0.00285 0.00285 3.05966 D54 2.97137 -0.00022 0.00000 -0.00460 -0.00459 2.96678 D55 -1.19442 -0.00026 0.00000 -0.00548 -0.00547 -1.19989 D56 0.90728 -0.00020 0.00000 -0.00439 -0.00439 0.90289 D57 0.91643 0.00008 0.00000 0.00072 0.00072 0.91715 D58 3.03383 0.00004 0.00000 -0.00016 -0.00016 3.03367 D59 -1.14766 0.00010 0.00000 0.00092 0.00092 -1.14674 D60 2.34577 -0.00017 0.00000 -0.01546 -0.01546 2.33031 D61 -1.76936 -0.00003 0.00000 -0.01081 -0.01080 -1.78016 D62 0.29782 -0.00003 0.00000 -0.01185 -0.01185 0.28597 D63 -1.80862 0.00017 0.00000 -0.01076 -0.01077 -1.81940 D64 0.35944 0.00031 0.00000 -0.00611 -0.00612 0.35331 D65 2.42661 0.00031 0.00000 -0.00716 -0.00716 2.41945 D66 0.18486 -0.00043 0.00000 -0.02035 -0.02035 0.16450 D67 2.35291 -0.00029 0.00000 -0.01570 -0.01570 2.33721 D68 -1.86310 -0.00030 0.00000 -0.01675 -0.01674 -1.87984 D69 3.13109 0.00006 0.00000 0.00340 0.00341 3.13450 D70 1.04932 0.00006 0.00000 0.00353 0.00354 1.05285 D71 -1.07300 0.00000 0.00000 0.00239 0.00239 -1.07060 D72 -1.01358 0.00033 0.00000 0.00622 0.00621 -1.00738 D73 -3.09536 0.00034 0.00000 0.00634 0.00633 -3.08902 D74 1.06551 0.00028 0.00000 0.00520 0.00519 1.07071 D75 0.99573 -0.00031 0.00000 -0.00314 -0.00313 0.99260 D76 -1.08604 -0.00030 0.00000 -0.00302 -0.00301 -1.08905 D77 3.07483 -0.00036 0.00000 -0.00416 -0.00415 3.07068 D78 -3.12493 0.00013 0.00000 0.00298 0.00298 -3.12195 D79 -1.03154 0.00019 0.00000 0.00400 0.00400 -1.02754 D80 1.05756 0.00014 0.00000 0.00319 0.00319 1.06076 D81 0.98726 -0.00025 0.00000 -0.00366 -0.00366 0.98360 D82 3.08066 -0.00019 0.00000 -0.00264 -0.00264 3.07802 D83 -1.11343 -0.00024 0.00000 -0.00344 -0.00344 -1.11687 D84 -1.06949 0.00006 0.00000 0.00213 0.00213 -1.06736 D85 1.02390 0.00012 0.00000 0.00315 0.00315 1.02705 D86 3.11300 0.00007 0.00000 0.00235 0.00235 3.11535 D87 2.96456 -0.00004 0.00000 -0.00763 -0.00763 2.95693 D88 -1.17166 0.00007 0.00000 -0.00572 -0.00572 -1.17738 D89 0.83155 -0.00003 0.00000 -0.00817 -0.00818 0.82338 D90 -1.15531 0.00003 0.00000 -0.00300 -0.00300 -1.15831 D91 0.99165 0.00014 0.00000 -0.00109 -0.00109 0.99056 D92 2.99487 0.00004 0.00000 -0.00354 -0.00354 2.99132 D93 0.89572 -0.00019 0.00000 -0.00904 -0.00904 0.88668 D94 3.04268 -0.00008 0.00000 -0.00713 -0.00712 3.03555 D95 -1.23729 -0.00018 0.00000 -0.00958 -0.00958 -1.24687 D96 -3.08454 -0.00001 0.00000 0.00020 0.00020 -3.08434 D97 -0.99687 -0.00004 0.00000 -0.00040 -0.00040 -0.99727 D98 1.10494 -0.00003 0.00000 -0.00019 -0.00019 1.10475 D99 1.06217 -0.00016 0.00000 -0.00249 -0.00248 1.05968 D100 -3.13335 -0.00019 0.00000 -0.00309 -0.00308 -3.13643 D101 -1.03154 -0.00018 0.00000 -0.00287 -0.00287 -1.03441 D102 -0.94730 0.00022 0.00000 0.00315 0.00315 -0.94416 D103 1.14037 0.00019 0.00000 0.00255 0.00255 1.14292 D104 -3.04101 0.00020 0.00000 0.00277 0.00276 -3.03825 Item Value Threshold Converged? Maximum Force 0.007623 0.000450 NO RMS Force 0.001540 0.000300 NO Maximum Displacement 0.136075 0.001800 NO RMS Displacement 0.035400 0.001200 NO Predicted change in Energy=-8.115653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008600 -0.035020 -0.034241 2 6 0 -0.007846 1.361115 -0.025389 3 6 0 1.178962 2.110260 -0.007661 4 6 0 2.377764 1.370165 -0.002043 5 6 0 2.397857 -0.021727 -0.009445 6 6 0 1.197604 -0.738165 -0.025344 7 8 0 1.267264 -2.103007 -0.028531 8 6 0 1.172341 3.654696 -0.053494 9 6 0 2.324111 4.264155 0.803439 10 6 0 1.312753 4.141769 -1.536461 11 6 0 2.592249 3.792670 -2.303212 12 6 0 2.308706 3.968324 2.332627 13 6 0 3.704239 3.540110 2.817822 14 6 0 1.781038 5.175345 3.142999 15 6 0 1.491930 4.891350 4.621304 16 6 0 -0.177158 4.220912 0.444958 17 1 0 -0.953909 -0.574874 -0.044216 18 1 0 -0.968542 1.862641 -0.030598 19 1 0 3.331011 1.885779 0.011070 20 1 0 3.335613 -0.567909 -0.000213 21 1 0 0.373196 -2.468647 -0.037882 22 1 0 2.308512 5.352006 0.647792 23 1 0 3.283078 3.938841 0.389643 24 1 0 1.192436 5.234313 -1.534542 25 1 0 0.453984 3.746583 -2.094596 26 1 0 2.538481 4.193160 -3.321145 27 1 0 2.737558 2.711931 -2.384084 28 1 0 3.486919 4.219188 -1.838499 29 1 0 1.629490 3.122700 2.510684 30 1 0 3.717855 3.306691 3.886714 31 1 0 4.048138 2.646784 2.286945 32 1 0 4.439484 4.335751 2.642572 33 1 0 2.509678 5.995322 3.061756 34 1 0 0.863271 5.548790 2.675621 35 1 0 1.068610 5.772308 5.115399 36 1 0 0.770917 4.072885 4.732881 37 1 0 2.393857 4.612619 5.174709 38 1 0 -0.998708 3.964042 -0.231109 39 1 0 -0.440182 3.856408 1.441984 40 1 0 -0.132359 5.313932 0.483783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396163 0.000000 3 C 2.452190 1.403583 0.000000 4 C 2.769533 2.385741 1.408863 0.000000 5 C 2.406621 2.774872 2.455825 1.392057 0.000000 6 C 1.396216 2.420761 2.848541 2.416273 1.397908 7 O 2.429903 3.691348 4.214244 3.646483 2.368614 8 C 3.874145 2.579563 1.545130 2.583558 3.875554 9 C 4.962474 3.814790 2.570703 3.004473 4.362912 10 C 4.631221 3.429192 2.546009 3.342226 4.565515 11 C 5.154014 4.226279 3.177647 3.348121 4.455197 12 C 5.196030 4.210011 3.194631 3.493692 4.627500 13 C 5.890754 5.158628 4.050289 3.797346 4.731464 14 C 6.359682 5.271350 4.436654 4.972601 6.109659 15 C 6.942248 6.025250 5.409226 5.878672 6.811965 16 C 4.286140 2.903159 2.549270 3.854113 4.983690 17 H 1.088647 2.154865 3.429347 3.858108 3.397281 18 H 2.126645 1.083740 2.161855 3.382471 3.857970 19 H 3.852859 3.380025 2.163806 1.083841 2.123623 20 H 3.386575 3.860115 3.438573 2.161854 1.085259 21 H 2.463396 3.848691 4.649362 4.330826 3.176080 22 H 5.903746 4.663249 3.494913 4.035113 5.414512 23 H 5.177489 4.200845 2.815823 2.751565 4.077865 24 H 5.608855 4.326648 3.477248 4.322637 5.604008 25 H 4.331231 3.191452 2.749263 3.705005 4.725108 26 H 5.930334 5.036493 4.143180 4.360226 5.362126 27 H 4.539701 3.863339 2.904929 2.757518 3.636920 28 H 5.794159 4.865114 3.623011 3.566473 4.745192 29 H 4.373920 3.495099 2.751376 3.153583 4.102299 30 H 6.358253 5.742009 4.800373 4.546252 5.291580 31 H 5.388608 4.842606 3.712848 3.107953 3.888160 32 H 6.786340 5.978731 4.754739 4.476537 5.494456 33 H 7.231317 6.110995 5.126971 5.549445 6.756453 34 H 6.267571 5.058747 4.373002 5.188880 6.371436 35 H 7.836085 6.858942 6.298295 6.876115 7.848679 36 H 6.340976 5.531844 5.146954 5.683850 6.473210 37 H 7.382784 6.586461 5.881728 6.108398 6.953606 38 H 4.124508 2.792733 2.868569 4.263945 5.241388 39 H 4.184342 2.926873 2.787854 4.025846 5.020064 40 H 5.375403 3.987421 3.496369 4.700004 5.925751 6 7 8 9 10 6 C 0.000000 7 O 1.366622 0.000000 8 C 4.393024 5.758540 0.000000 9 C 5.194142 6.507676 1.559599 0.000000 10 C 5.109843 6.424418 1.567210 2.552050 0.000000 11 C 5.259485 6.456684 2.663908 3.153645 1.531955 12 C 5.380113 6.597024 2.661440 1.557617 3.998982 13 C 5.715807 6.773871 3.829895 2.546907 5.004097 14 C 6.734122 7.955939 3.591720 2.568800 4.815072 15 C 7.305437 8.401932 4.846152 3.957523 6.205808 16 C 5.167552 6.504037 1.546028 2.527197 2.480347 17 H 2.157783 2.696116 4.733951 5.905941 5.441624 18 H 3.384731 4.552493 2.792018 4.159861 3.558982 19 H 3.381987 4.491218 2.791611 2.701549 3.399663 20 H 2.144925 2.575926 4.744785 5.001784 5.350990 21 H 1.916865 0.965990 6.175290 7.060065 6.842961 22 H 6.227151 7.557700 2.159525 1.099040 2.688340 23 H 5.137685 6.382970 2.175390 1.093926 2.762832 24 H 6.160211 7.490656 2.165432 2.772733 1.099150 25 H 4.994771 6.256816 2.165774 3.487673 1.097802 26 H 6.080972 7.217965 3.582433 4.130761 2.165674 27 H 4.454017 5.558239 2.961480 3.569404 2.189286 28 H 5.753594 6.940677 2.976939 2.886864 2.196411 29 H 4.639423 5.821239 2.658386 2.167972 4.185477 30 H 6.165771 7.113324 4.703828 3.516511 5.991053 31 H 4.993006 5.971198 3.842363 2.790869 4.933128 32 H 6.585757 7.658680 4.290319 2.803987 5.222873 33 H 7.522737 8.756506 4.119682 2.851555 5.100185 34 H 6.850751 8.125616 3.336343 2.699889 4.463561 35 H 8.296393 9.408510 5.586815 4.737489 6.853139 36 H 6.780042 7.814028 4.821350 4.229599 6.293091 37 H 7.556618 8.569863 5.453790 4.385691 6.813978 38 H 5.193927 6.479564 2.200158 3.493062 2.660523 39 H 5.093672 6.371217 2.208477 2.866236 3.467758 40 H 6.217386 7.565209 2.178066 2.690438 2.746580 11 12 13 14 15 11 C 0.000000 12 C 4.647823 0.000000 13 C 5.246456 1.538276 0.000000 14 C 5.677241 1.546621 2.545278 0.000000 15 C 7.096952 2.599450 3.157960 1.532848 0.000000 16 C 3.924977 3.131552 4.599915 3.467693 4.547220 17 H 6.062487 6.077392 6.842711 7.120625 7.591364 18 H 4.644246 4.556214 5.723834 5.348450 6.071836 19 H 3.088350 3.282031 3.279324 4.799233 5.802580 20 H 4.987088 5.203277 4.995300 6.729150 7.386548 21 H 7.018548 7.127420 7.440165 8.398252 8.782320 22 H 3.349695 2.180194 3.152785 2.556462 4.082623 23 H 2.783897 2.173811 2.496481 3.371355 4.692807 24 H 2.151433 4.219454 5.303071 4.714798 6.172663 25 H 2.148911 4.805150 5.893950 5.588813 6.891382 26 H 1.095203 5.662905 6.282705 6.582064 8.041470 27 H 1.093459 4.899980 5.355388 6.126335 7.441567 28 H 1.094674 4.341591 4.710595 5.351597 6.794177 29 H 4.954731 1.099145 2.138492 2.153170 2.757130 30 H 6.310179 2.199692 1.094166 2.792175 2.829400 31 H 4.949970 2.184989 1.094590 3.502313 4.125713 32 H 5.307353 2.184327 1.097426 2.832434 3.593347 33 H 5.800118 2.163502 2.741268 1.099945 2.164892 34 H 5.555367 2.169055 3.482258 1.095536 2.147818 35 H 7.827914 3.540624 4.148266 2.180431 1.095179 36 H 7.273402 2.852534 3.543400 2.182542 1.096446 37 H 7.525356 2.915441 2.902119 2.195462 1.094266 38 H 4.149452 4.184705 5.620802 4.536391 5.532548 39 H 4.819356 2.891740 4.378265 3.093035 3.861637 40 H 4.183905 3.344800 4.828423 3.278982 4.464972 16 17 18 19 20 16 C 0.000000 17 H 4.882847 0.000000 18 H 2.532564 2.437597 0.000000 19 H 4.236550 4.941499 4.299817 0.000000 20 H 5.955715 4.289754 4.943101 2.453719 0.000000 21 H 6.729504 2.312493 4.534355 5.264228 3.519963 22 H 2.738443 6.800748 4.834766 3.669557 6.043198 23 H 3.472154 6.205958 4.750103 2.088224 4.523886 24 H 2.611741 6.369813 4.277831 4.263226 6.372845 25 H 2.659448 4.986102 3.135746 4.021654 5.595093 26 H 4.643167 6.757899 5.343989 4.129863 5.859333 27 H 4.333137 5.468546 4.471617 2.602206 4.098519 28 H 4.317365 6.776683 5.354713 2.981612 5.130155 29 H 2.955887 5.183967 3.846509 3.266989 4.778708 30 H 5.277557 7.234925 6.276379 4.145993 5.501531 31 H 4.870721 6.390138 5.581484 2.504597 4.009119 32 H 5.114301 7.773144 6.519882 3.762430 5.678796 33 H 4.149126 8.050526 6.224124 5.183591 7.289295 34 H 2.796714 6.942544 4.926140 5.158219 7.119450 35 H 5.076592 8.426086 6.776191 6.802774 8.456190 36 H 4.393978 6.884573 5.531874 5.799398 7.107518 37 H 5.397601 8.084232 6.779626 5.914142 7.382723 38 H 1.094529 4.542983 2.111161 4.808773 6.275208 39 H 1.093665 4.702017 2.534318 4.489186 5.992591 40 H 1.094627 5.969235 3.588203 4.895980 6.845227 21 22 23 24 25 21 H 0.000000 22 H 8.085679 0.000000 23 H 7.050255 1.735930 0.000000 24 H 7.889660 2.453989 3.122742 0.000000 25 H 6.547189 3.679314 3.769904 1.752801 0.000000 26 H 7.736145 4.141047 3.793290 2.467343 2.459467 27 H 6.158998 4.043062 3.081633 3.077586 2.523691 28 H 7.593723 2.975494 2.254942 2.527354 3.080200 29 H 6.271891 2.983495 2.810561 4.584079 4.793710 30 H 7.742334 4.081688 3.580244 6.283589 6.828062 31 H 6.713990 3.609896 2.419603 5.427163 5.772815 32 H 8.367758 3.090787 2.563299 5.366472 6.218689 33 H 9.263427 2.506301 3.459400 4.841510 5.989213 34 H 8.478359 2.497906 3.697715 4.234704 5.115705 35 H 9.744396 4.655483 5.531567 6.672818 7.514344 36 H 8.106171 4.548440 5.019226 6.388051 6.842614 37 H 9.022112 4.587696 4.913404 6.844265 7.573369 38 H 6.580194 3.692779 4.326622 2.848445 2.372802 39 H 6.546596 3.228447 3.869997 3.663846 3.649519 40 H 7.816410 2.446671 3.683062 2.415586 3.073828 26 27 28 29 30 26 H 0.000000 27 H 1.764017 0.000000 28 H 1.760242 1.769472 0.000000 29 H 5.998531 5.035405 4.854660 0.000000 30 H 7.357308 6.374765 5.802073 2.507704 0.000000 31 H 6.010076 4.851842 4.450472 2.475159 1.761768 32 H 6.260996 5.549830 4.582681 3.063488 1.768503 33 H 6.632498 6.363156 5.303032 3.054566 3.060880 34 H 6.372226 6.096010 5.387824 2.549551 3.826540 35 H 8.708014 8.270039 7.524433 3.757599 3.821967 36 H 8.246580 7.508067 7.112040 2.564792 3.160300 37 H 8.507432 7.801673 7.108773 3.146609 2.262156 38 H 4.702395 4.490297 4.771756 3.890079 6.295597 39 H 5.627897 5.103592 5.129844 2.442129 4.854706 40 H 4.781944 4.819906 4.437412 3.466114 5.516621 31 32 33 34 35 31 H 0.000000 32 H 1.769811 0.000000 33 H 3.765621 2.579544 0.000000 34 H 4.326209 3.776487 1.749041 0.000000 35 H 5.162038 4.420561 2.518703 2.458586 0.000000 36 H 4.330883 4.230470 3.084107 2.533603 1.767195 37 H 3.865273 3.266950 2.527816 3.076451 1.762009 38 H 5.791927 6.161992 5.222818 3.798351 6.010722 39 H 4.724634 5.048002 3.987516 2.466781 4.409207 40 H 5.276517 5.149656 3.753744 2.418800 4.806694 36 37 38 39 40 36 H 0.000000 37 H 1.766482 0.000000 38 H 5.271111 6.415062 0.000000 39 H 3.513350 4.747301 1.767137 0.000000 40 H 4.517847 5.373862 1.756085 1.771237 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.814957 -0.647230 1.257127 2 6 0 -1.622291 0.068169 1.379700 3 6 0 -0.813813 0.373292 0.273666 4 6 0 -1.277144 -0.083145 -0.976088 5 6 0 -2.462618 -0.798774 -1.118735 6 6 0 -3.244171 -1.087753 0.003679 7 8 0 -4.397723 -1.795800 -0.185117 8 6 0 0.476312 1.212588 0.410000 9 6 0 1.586753 0.731057 -0.573563 10 6 0 0.157854 2.722620 0.136988 11 6 0 -0.353454 3.123326 -1.250415 12 6 0 2.108456 -0.726522 -0.401925 13 6 0 2.180603 -1.442021 -1.761759 14 6 0 3.474570 -0.763063 0.322252 15 6 0 3.943182 -2.155469 0.759553 16 6 0 1.026754 1.157321 1.853662 17 1 0 -3.408440 -0.864363 2.143571 18 1 0 -1.329270 0.387132 2.373125 19 1 0 -0.701613 0.118303 -1.872132 20 1 0 -2.794731 -1.142987 -2.092903 21 1 0 -4.835645 -1.926170 0.665980 22 1 0 2.431417 1.428153 -0.481427 23 1 0 1.230944 0.861093 -1.599801 24 1 0 1.072131 3.293626 0.351886 25 1 0 -0.578717 3.043357 0.885160 26 1 0 -0.536246 4.202659 -1.283525 27 1 0 -1.294317 2.624398 -1.498410 28 1 0 0.367299 2.896507 -2.042488 29 1 0 1.386452 -1.277675 0.216994 30 1 0 2.525933 -2.476042 -1.668233 31 1 0 1.198103 -1.471113 -2.243397 32 1 0 2.869144 -0.922343 -2.440133 33 1 0 4.230595 -0.310647 -0.336250 34 1 0 3.430061 -0.118386 1.206905 35 1 0 4.885664 -2.096854 1.314269 36 1 0 3.204869 -2.633428 1.414261 37 1 0 4.109759 -2.823623 -0.090884 38 1 0 0.353156 1.648226 2.563079 39 1 0 1.186328 0.132538 2.200738 40 1 0 1.982690 1.687655 1.909703 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6595623 0.3239099 0.2761584 Standard basis: 6-31G(d,p) (6D, 7F) There are 360 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. 360 basis functions, 616 primitive gaussians, 360 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1144.2748859759 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 360 RedAO= T NBF= 360 NBsUse= 360 1.00D-06 NBFU= 360 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -661.314158497 A.U. after 11 cycles Convg = 0.5545D-08 -V/T = 2.0099 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190752 -0.000009115 0.000019199 2 6 0.000238046 0.000247975 0.000008077 3 6 0.000358233 -0.000289373 -0.000005612 4 6 -0.000459797 0.000590105 -0.000013214 5 6 -0.000366306 -0.000529830 -0.000025957 6 6 -0.000519466 0.001900398 -0.000014754 7 8 0.000913622 -0.000985204 0.000011249 8 6 -0.000022108 -0.000233258 0.000271996 9 6 0.000261844 0.000340392 -0.000465547 10 6 -0.000218984 0.000460513 -0.000068093 11 6 0.000415745 -0.000375361 0.000385554 12 6 -0.000764586 -0.000877156 0.000215095 13 6 0.000359326 0.000195145 -0.000244430 14 6 0.000258709 0.000410304 -0.000655399 15 6 0.000122488 -0.000483672 0.000226819 16 6 -0.000096918 0.000017470 0.000114093 17 1 0.000093802 0.000124879 -0.000007160 18 1 -0.000089285 0.000106751 0.000014731 19 1 0.000153970 0.000223037 -0.000041496 20 1 -0.000007059 0.000149430 -0.000014944 21 1 -0.000275778 0.000547990 -0.000006830 22 1 -0.000433063 -0.000102836 -0.000014516 23 1 0.000115752 -0.000421712 -0.000058504 24 1 0.000140538 -0.000098356 0.000208495 25 1 0.000107322 -0.000236494 0.000268356 26 1 -0.000322848 0.000078759 0.000109308 27 1 -0.000056315 -0.000260891 0.000284642 28 1 -0.000044899 0.000014274 0.000269124 29 1 -0.000037968 0.000014994 -0.000046295 30 1 -0.000313539 0.000142815 0.000054383 31 1 -0.000190185 0.000014924 -0.000165383 32 1 -0.000064202 0.000017810 -0.000010071 33 1 0.000031745 -0.000118004 0.000128341 34 1 -0.000291980 -0.000276582 -0.000274404 35 1 0.000033581 0.000092133 -0.000307996 36 1 0.000026056 0.000027195 -0.000121257 37 1 0.000126302 -0.000065936 -0.000145722 38 1 0.000073605 -0.000179213 -0.000078040 39 1 0.000265124 -0.000138854 0.000153240 40 1 0.000288725 -0.000035445 0.000042922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001900398 RMS 0.000332191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002060654 RMS 0.000422139 Search for a local minimum. Step number 2 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 7.19D-01 RLast= 1.01D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.00230 0.00236 0.00276 0.00289 Eigenvalues --- 0.00327 0.00375 0.00434 0.00452 0.01348 Eigenvalues --- 0.02094 0.02144 0.02156 0.02184 0.02189 Eigenvalues --- 0.02197 0.02203 0.02221 0.02233 0.02959 Eigenvalues --- 0.02994 0.03271 0.03425 0.04629 0.04682 Eigenvalues --- 0.04695 0.04728 0.04777 0.04883 0.05193 Eigenvalues --- 0.05253 0.05355 0.05390 0.05413 0.05527 Eigenvalues --- 0.05546 0.05548 0.05570 0.05649 0.08778 Eigenvalues --- 0.09106 0.09319 0.12524 0.12757 0.12880 Eigenvalues --- 0.14689 0.15112 0.15968 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16167 0.16818 Eigenvalues --- 0.16956 0.21928 0.21962 0.22000 0.22390 Eigenvalues --- 0.22958 0.23945 0.24949 0.24995 0.27393 Eigenvalues --- 0.27881 0.28353 0.28749 0.28854 0.29312 Eigenvalues --- 0.29755 0.29960 0.33010 0.33838 0.33870 Eigenvalues --- 0.33898 0.33940 0.34082 0.34128 0.34239 Eigenvalues --- 0.34314 0.34358 0.34402 0.34419 0.34427 Eigenvalues --- 0.34428 0.34439 0.34459 0.34484 0.34493 Eigenvalues --- 0.34496 0.34611 0.35168 0.35521 0.35589 Eigenvalues --- 0.35617 0.42191 0.42532 0.45926 0.46748 Eigenvalues --- 0.47014 0.47802 0.52121 0.549571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.30775447D-04. Quartic linear search produced a step of -0.21027. Iteration 1 RMS(Cart)= 0.04731763 RMS(Int)= 0.00057036 Iteration 2 RMS(Cart)= 0.00098141 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63837 -0.00066 -0.00177 0.00134 -0.00044 2.63793 R2 2.63847 -0.00037 -0.00168 0.00172 0.00004 2.63851 R3 2.05724 -0.00014 -0.00059 0.00049 -0.00010 2.05714 R4 2.65239 -0.00082 -0.00219 0.00157 -0.00061 2.65177 R5 2.04797 0.00013 -0.00020 0.00056 0.00036 2.04833 R6 2.66237 -0.00108 -0.00222 0.00113 -0.00109 2.66127 R7 2.91987 -0.00206 -0.00472 0.00087 -0.00385 2.91602 R8 2.63061 -0.00053 -0.00179 0.00158 -0.00021 2.63040 R9 2.04816 0.00024 -0.00009 0.00066 0.00057 2.04873 R10 2.64166 -0.00066 -0.00175 0.00130 -0.00044 2.64122 R11 2.05084 -0.00008 -0.00053 0.00055 0.00002 2.05086 R12 2.58254 0.00047 -0.00301 0.00485 0.00184 2.58438 R13 1.82546 0.00005 -0.00172 0.00244 0.00072 1.82617 R14 2.94721 -0.00204 -0.00504 0.00113 -0.00391 2.94331 R15 2.96160 -0.00151 -0.00491 0.00234 -0.00257 2.95903 R16 2.92157 -0.00052 -0.00398 0.00403 0.00005 2.92162 R17 2.94347 -0.00117 -0.00433 0.00261 -0.00171 2.94175 R18 2.07688 -0.00009 -0.00037 0.00029 -0.00008 2.07680 R19 2.06722 0.00025 -0.00009 0.00069 0.00060 2.06783 R20 2.89498 -0.00040 -0.00326 0.00341 0.00015 2.89513 R21 2.07709 -0.00012 -0.00053 0.00045 -0.00007 2.07702 R22 2.07455 -0.00013 -0.00051 0.00039 -0.00012 2.07442 R23 2.06963 -0.00006 -0.00073 0.00087 0.00014 2.06977 R24 2.06634 0.00023 -0.00041 0.00109 0.00069 2.06702 R25 2.06863 0.00008 -0.00057 0.00097 0.00040 2.06904 R26 2.90692 -0.00042 -0.00346 0.00362 0.00016 2.90708 R27 2.92269 -0.00101 -0.00378 0.00239 -0.00139 2.92130 R28 2.07708 0.00000 -0.00023 0.00032 0.00009 2.07718 R29 2.06767 0.00002 -0.00055 0.00080 0.00025 2.06792 R30 2.06848 0.00000 -0.00053 0.00074 0.00021 2.06869 R31 2.07383 -0.00003 -0.00064 0.00082 0.00018 2.07401 R32 2.89666 -0.00033 -0.00310 0.00338 0.00028 2.89695 R33 2.07860 -0.00008 -0.00065 0.00072 0.00007 2.07866 R34 2.07026 0.00027 -0.00037 0.00113 0.00076 2.07102 R35 2.06959 -0.00007 -0.00073 0.00083 0.00010 2.06969 R36 2.07198 -0.00005 -0.00072 0.00086 0.00015 2.07213 R37 2.06786 0.00004 -0.00059 0.00091 0.00032 2.06818 R38 2.06836 0.00004 -0.00037 0.00060 0.00022 2.06858 R39 2.06673 0.00012 -0.00031 0.00070 0.00039 2.06712 R40 2.06854 -0.00002 -0.00047 0.00059 0.00012 2.06867 A1 2.09797 -0.00029 -0.00021 -0.00055 -0.00076 2.09721 A2 2.09026 0.00008 -0.00006 0.00020 0.00013 2.09039 A3 2.09495 0.00020 0.00027 0.00035 0.00062 2.09558 A4 2.13443 -0.00053 -0.00042 -0.00125 -0.00167 2.13276 A5 2.05133 0.00032 0.00056 0.00041 0.00097 2.05231 A6 2.09742 0.00021 -0.00015 0.00084 0.00069 2.09811 A7 2.02545 0.00099 0.00085 0.00198 0.00283 2.02828 A8 2.12881 -0.00006 -0.00014 0.00000 -0.00014 2.12867 A9 2.12803 -0.00094 -0.00069 -0.00203 -0.00272 2.12532 A10 2.13828 -0.00041 -0.00039 -0.00090 -0.00129 2.13699 A11 2.09268 0.00008 -0.00019 0.00035 0.00016 2.09284 A12 2.05222 0.00033 0.00057 0.00056 0.00113 2.05335 A13 2.09453 -0.00034 -0.00021 -0.00080 -0.00101 2.09352 A14 2.11255 0.00004 0.00015 -0.00030 -0.00015 2.11240 A15 2.07610 0.00030 0.00006 0.00110 0.00116 2.07726 A16 2.07571 0.00058 0.00037 0.00152 0.00189 2.07760 A17 2.14954 -0.00005 -0.00009 -0.00012 -0.00021 2.14933 A18 2.05794 -0.00053 -0.00028 -0.00140 -0.00168 2.05626 A19 1.90802 -0.00111 -0.00128 -0.00376 -0.00504 1.90298 A20 1.95103 -0.00011 -0.00129 -0.00260 -0.00389 1.94714 A21 1.91594 -0.00026 -0.00031 -0.00208 -0.00241 1.91354 A22 1.93933 0.00007 -0.00004 0.00172 0.00168 1.94102 A23 1.90954 -0.00017 0.00026 -0.00225 -0.00200 1.90754 A24 1.90113 -0.00010 0.00019 0.00043 0.00063 1.90176 A25 1.84363 0.00061 0.00134 0.00516 0.00650 1.85013 A26 2.04644 -0.00176 -0.00275 -0.00391 -0.00667 2.03977 A27 1.87392 0.00022 0.00022 -0.00153 -0.00132 1.87261 A28 1.90005 0.00062 0.00040 0.00127 0.00167 1.90172 A29 1.90381 0.00072 0.00090 0.00134 0.00223 1.90603 A30 1.90028 0.00042 0.00061 0.00038 0.00099 1.90127 A31 1.82681 -0.00006 0.00102 0.00325 0.00428 1.83109 A32 2.06873 -0.00204 -0.00245 -0.00514 -0.00759 2.06113 A33 1.87283 0.00059 0.00017 0.00181 0.00199 1.87482 A34 1.87456 0.00043 -0.00009 -0.00057 -0.00066 1.87390 A35 1.89527 0.00067 0.00117 0.00163 0.00280 1.89807 A36 1.89321 0.00066 0.00065 0.00050 0.00114 1.89435 A37 1.84738 -0.00015 0.00085 0.00258 0.00342 1.85081 A38 1.91863 -0.00034 -0.00002 -0.00128 -0.00129 1.91733 A39 1.95329 -0.00022 -0.00067 -0.00040 -0.00107 1.95222 A40 1.96205 -0.00020 -0.00031 -0.00078 -0.00109 1.96095 A41 1.87466 0.00034 0.00037 0.00154 0.00191 1.87656 A42 1.86734 0.00034 0.00034 0.00158 0.00192 1.86926 A43 1.88377 0.00015 0.00036 -0.00045 -0.00009 1.88368 A44 1.93217 0.00001 -0.00014 -0.00052 -0.00067 1.93150 A45 1.94932 -0.00050 -0.00090 -0.00246 -0.00336 1.94596 A46 1.88732 0.00018 -0.00017 0.00146 0.00129 1.88861 A47 1.94067 0.00034 -0.00017 0.00101 0.00085 1.94152 A48 1.87061 -0.00003 0.00078 0.00121 0.00198 1.87260 A49 1.88043 0.00002 0.00070 -0.00052 0.00018 1.88061 A50 1.95930 -0.00042 -0.00042 -0.00166 -0.00208 1.95722 A51 1.93825 -0.00025 -0.00039 -0.00062 -0.00101 1.93723 A52 1.93436 0.00004 -0.00024 0.00059 0.00035 1.93471 A53 1.87107 0.00035 0.00027 0.00126 0.00153 1.87260 A54 1.87793 0.00018 0.00039 0.00022 0.00061 1.87855 A55 1.87943 0.00014 0.00046 0.00033 0.00079 1.88022 A56 2.00984 -0.00069 -0.00115 -0.00161 -0.00275 2.00709 A57 1.89344 0.00029 0.00002 0.00097 0.00099 1.89444 A58 1.90531 -0.00005 -0.00027 -0.00116 -0.00143 1.90388 A59 1.91165 0.00010 0.00029 -0.00024 0.00006 1.91170 A60 1.89293 0.00038 0.00069 0.00057 0.00125 1.89418 A61 1.84348 0.00002 0.00055 0.00175 0.00230 1.84578 A62 1.93796 -0.00039 -0.00019 -0.00173 -0.00192 1.93604 A63 1.93957 -0.00006 -0.00023 0.00004 -0.00019 1.93938 A64 1.96002 -0.00015 -0.00036 -0.00022 -0.00058 1.95944 A65 1.87588 0.00022 0.00032 0.00053 0.00085 1.87673 A66 1.87059 0.00029 0.00023 0.00109 0.00132 1.87191 A67 1.87591 0.00013 0.00028 0.00041 0.00069 1.87660 A68 1.94990 -0.00010 -0.00029 0.00029 0.00000 1.94989 A69 1.96252 -0.00036 -0.00071 -0.00120 -0.00191 1.96061 A70 1.91922 -0.00026 -0.00056 -0.00054 -0.00110 1.91812 A71 1.88007 0.00025 0.00070 0.00030 0.00100 1.88107 A72 1.86186 0.00028 0.00047 0.00150 0.00197 1.86383 A73 1.88631 0.00024 0.00050 -0.00022 0.00028 1.88659 D1 0.00013 -0.00002 0.00006 -0.00056 -0.00050 -0.00037 D2 -3.13926 0.00000 0.00028 -0.00027 0.00000 -3.13925 D3 3.13759 -0.00001 -0.00003 -0.00025 -0.00028 3.13731 D4 -0.00180 0.00000 0.00019 0.00004 0.00022 -0.00157 D5 -0.00157 0.00000 0.00012 -0.00009 0.00003 -0.00154 D6 3.13749 0.00000 0.00000 0.00002 0.00002 3.13752 D7 -3.13902 -0.00001 0.00021 -0.00040 -0.00019 -3.13921 D8 0.00005 -0.00001 0.00009 -0.00029 -0.00020 -0.00015 D9 0.00222 0.00002 -0.00030 0.00081 0.00051 0.00273 D10 3.09921 -0.00002 0.00023 -0.00037 -0.00014 3.09907 D11 3.14155 0.00001 -0.00052 0.00051 0.00000 3.14154 D12 -0.04465 -0.00003 0.00001 -0.00067 -0.00066 -0.04531 D13 -0.00326 -0.00001 0.00037 -0.00045 -0.00007 -0.00334 D14 3.14115 -0.00003 0.00026 -0.00134 -0.00108 3.14007 D15 -3.10027 0.00001 -0.00017 0.00068 0.00051 -3.09977 D16 0.04414 -0.00002 -0.00028 -0.00022 -0.00050 0.04364 D17 2.52671 0.00005 -0.00191 -0.01116 -0.01308 2.51363 D18 -1.63415 -0.00043 -0.00265 -0.01719 -0.01983 -1.65398 D19 0.39872 0.00020 -0.00123 -0.01111 -0.01234 0.38638 D20 -0.66210 0.00005 -0.00131 -0.01231 -0.01362 -0.67573 D21 1.46023 -0.00042 -0.00205 -0.01833 -0.02038 1.43985 D22 -2.79009 0.00021 -0.00063 -0.01226 -0.01288 -2.80297 D23 0.00194 -0.00001 -0.00021 -0.00017 -0.00038 0.00156 D24 -3.13658 -0.00001 -0.00012 -0.00027 -0.00040 -3.13698 D25 3.14078 0.00001 -0.00010 0.00070 0.00060 3.14139 D26 0.00226 0.00001 -0.00002 0.00061 0.00059 0.00285 D27 0.00057 0.00001 -0.00005 0.00045 0.00039 0.00096 D28 -3.13863 0.00001 0.00007 0.00034 0.00040 -3.13823 D29 3.13916 0.00001 -0.00013 0.00054 0.00041 3.13956 D30 -0.00004 0.00001 -0.00001 0.00043 0.00042 0.00037 D31 0.00031 0.00000 0.00004 -0.00005 -0.00001 0.00029 D32 3.13940 0.00000 -0.00008 0.00006 -0.00002 3.13938 D33 -1.08030 -0.00004 0.00256 0.02574 0.02831 -1.05199 D34 3.05407 0.00007 0.00313 0.02799 0.03112 3.08519 D35 1.08562 -0.00027 0.00164 0.02437 0.02601 1.11163 D36 3.07687 0.00049 0.00363 0.03164 0.03527 3.11214 D37 0.92805 0.00060 0.00420 0.03389 0.03808 0.96613 D38 -1.04040 0.00025 0.00271 0.03026 0.03297 -1.00743 D39 1.06950 -0.00009 0.00178 0.02648 0.02827 1.09777 D40 -1.07932 0.00001 0.00236 0.02873 0.03109 -1.04823 D41 -3.04777 -0.00033 0.00086 0.02511 0.02597 -3.02180 D42 -1.09581 0.00031 0.00274 0.01310 0.01584 -1.07997 D43 3.03488 0.00039 0.00279 0.01311 0.01590 3.05078 D44 1.05539 0.00008 0.00178 0.00954 0.01132 1.06670 D45 1.05118 -0.00012 0.00110 0.00702 0.00813 1.05931 D46 -1.10131 -0.00003 0.00115 0.00703 0.00818 -1.09313 D47 -3.08080 -0.00035 0.00013 0.00346 0.00360 -3.07720 D48 3.09513 0.00002 0.00219 0.00919 0.01138 3.10651 D49 0.94264 0.00010 0.00223 0.00920 0.01143 0.95407 D50 -1.03685 -0.00022 0.00122 0.00563 0.00685 -1.03000 D51 -1.15964 -0.00003 -0.00056 0.00209 0.00153 -1.15811 D52 0.95688 -0.00003 -0.00037 0.00183 0.00146 0.95834 D53 3.05966 -0.00016 -0.00060 0.00039 -0.00021 3.05945 D54 2.96678 0.00013 0.00097 0.00392 0.00489 2.97167 D55 -1.19989 0.00013 0.00115 0.00367 0.00482 -1.19507 D56 0.90289 0.00001 0.00092 0.00222 0.00315 0.90604 D57 0.91715 0.00005 -0.00015 0.00360 0.00345 0.92060 D58 3.03367 0.00005 0.00003 0.00334 0.00338 3.03704 D59 -1.14674 -0.00007 -0.00019 0.00190 0.00171 -1.14503 D60 2.33031 0.00018 0.00325 0.03664 0.03989 2.37021 D61 -1.78016 0.00026 0.00227 0.03577 0.03805 -1.74211 D62 0.28597 0.00011 0.00249 0.03461 0.03711 0.32308 D63 -1.81940 -0.00022 0.00227 0.03283 0.03509 -1.78431 D64 0.35331 -0.00014 0.00129 0.03196 0.03325 0.38656 D65 2.41945 -0.00029 0.00151 0.03080 0.03230 2.45175 D66 0.16450 0.00032 0.00428 0.03757 0.04185 0.20635 D67 2.33721 0.00040 0.00330 0.03670 0.04001 2.37722 D68 -1.87984 0.00024 0.00352 0.03554 0.03906 -1.84077 D69 3.13450 -0.00010 -0.00072 -0.00567 -0.00638 3.12812 D70 1.05285 -0.00016 -0.00074 -0.00649 -0.00723 1.04562 D71 -1.07060 -0.00004 -0.00050 -0.00504 -0.00554 -1.07615 D72 -1.00738 -0.00025 -0.00130 -0.00564 -0.00695 -1.01432 D73 -3.08902 -0.00031 -0.00133 -0.00646 -0.00780 -3.09682 D74 1.07071 -0.00019 -0.00109 -0.00501 -0.00611 1.06460 D75 0.99260 0.00027 0.00066 -0.00150 -0.00084 0.99176 D76 -1.08905 0.00021 0.00063 -0.00232 -0.00169 -1.09073 D77 3.07068 0.00033 0.00087 -0.00087 0.00000 3.07069 D78 -3.12195 -0.00021 -0.00063 -0.00299 -0.00361 -3.12557 D79 -1.02754 -0.00022 -0.00084 -0.00294 -0.00378 -1.03132 D80 1.06076 -0.00018 -0.00067 -0.00255 -0.00322 1.05753 D81 0.98360 0.00019 0.00077 -0.00015 0.00062 0.98422 D82 3.07802 0.00017 0.00055 -0.00011 0.00045 3.07847 D83 -1.11687 0.00021 0.00072 0.00028 0.00101 -1.11586 D84 -1.06736 0.00000 -0.00045 -0.00081 -0.00126 -1.06862 D85 1.02705 -0.00002 -0.00066 -0.00077 -0.00143 1.02563 D86 3.11535 0.00002 -0.00049 -0.00037 -0.00087 3.11448 D87 2.95693 0.00008 0.00161 0.00972 0.01133 2.96826 D88 -1.17738 -0.00005 0.00120 0.00903 0.01023 -1.16715 D89 0.82338 0.00010 0.00172 0.01101 0.01273 0.83611 D90 -1.15831 -0.00003 0.00063 0.00798 0.00861 -1.14971 D91 0.99056 -0.00015 0.00023 0.00728 0.00751 0.99807 D92 2.99132 0.00000 0.00075 0.00927 0.01001 3.00133 D93 0.88668 0.00014 0.00190 0.00969 0.01159 0.89827 D94 3.03555 0.00001 0.00150 0.00900 0.01050 3.04605 D95 -1.24687 0.00017 0.00201 0.01098 0.01299 -1.23388 D96 -3.08434 0.00006 -0.00004 -0.00133 -0.00137 -3.08571 D97 -0.99727 0.00004 0.00008 -0.00177 -0.00169 -0.99896 D98 1.10475 0.00007 0.00004 -0.00137 -0.00133 1.10342 D99 1.05968 0.00010 0.00052 -0.00126 -0.00074 1.05894 D100 -3.13643 0.00008 0.00065 -0.00171 -0.00106 -3.13749 D101 -1.03441 0.00010 0.00060 -0.00131 -0.00070 -1.03511 D102 -0.94416 -0.00018 -0.00066 -0.00353 -0.00419 -0.94834 D103 1.14292 -0.00020 -0.00054 -0.00397 -0.00451 1.13841 D104 -3.03825 -0.00018 -0.00058 -0.00357 -0.00415 -3.04240 Item Value Threshold Converged? Maximum Force 0.002061 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.225806 0.001800 NO RMS Displacement 0.047464 0.001200 NO Predicted change in Energy=-9.289338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020659 -0.006737 0.003844 2 6 0 -0.015155 1.389180 0.000727 3 6 0 1.175233 2.132217 -0.002383 4 6 0 2.371915 1.389781 -0.005643 5 6 0 2.387109 -0.002076 -0.001889 6 6 0 1.183770 -0.713018 0.003495 7 8 0 1.249640 -2.079005 0.011100 8 6 0 1.175561 3.674178 -0.061474 9 6 0 2.329484 4.279475 0.791744 10 6 0 1.329472 4.143826 -1.547283 11 6 0 2.608053 3.757012 -2.297444 12 6 0 2.323092 3.955768 2.314412 13 6 0 3.735810 3.583484 2.796273 14 6 0 1.739980 5.125607 3.139777 15 6 0 1.473658 4.807664 4.615604 16 6 0 -0.170632 4.253155 0.431313 17 1 0 -0.967690 -0.543511 0.010245 18 1 0 -0.973843 1.894959 0.003377 19 1 0 3.326711 1.903311 -0.009579 20 1 0 3.323108 -0.551361 -0.000233 21 1 0 0.352341 -2.437754 0.016176 22 1 0 2.300783 5.369388 0.653685 23 1 0 3.287943 3.966861 0.366299 24 1 0 1.230828 5.238447 -1.558261 25 1 0 0.466938 3.755885 -2.104568 26 1 0 2.568297 4.140434 -3.322646 27 1 0 2.733122 2.671960 -2.356326 28 1 0 3.506588 4.175053 -1.831985 29 1 0 1.680885 3.078523 2.476392 30 1 0 3.756048 3.335338 3.861872 31 1 0 4.119364 2.714296 2.252427 32 1 0 4.435056 4.413896 2.634962 33 1 0 2.426385 5.981984 3.066120 34 1 0 0.801657 5.455905 2.679849 35 1 0 1.010433 5.661073 5.122212 36 1 0 0.794075 3.953393 4.719306 37 1 0 2.391841 4.566264 5.160077 38 1 0 -0.993896 3.993707 -0.241870 39 1 0 -0.433703 3.899435 1.432429 40 1 0 -0.118005 5.346207 0.459867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395932 0.000000 3 C 2.450576 1.403259 0.000000 4 C 2.770337 2.387078 1.408286 0.000000 5 C 2.407780 2.776054 2.454353 1.391945 0.000000 6 C 1.396239 2.420055 2.845253 2.415271 1.397674 7 O 2.430639 3.691629 4.211901 3.645855 2.368046 8 C 3.870962 2.577380 1.543093 2.579312 3.871207 9 C 4.951321 3.804844 2.563913 2.997992 4.354866 10 C 4.632065 3.434011 2.541079 3.323870 4.549214 11 C 5.135354 4.215381 3.155985 3.303316 4.410117 12 C 5.151053 4.172279 3.163931 3.459671 4.586271 13 C 5.899018 5.167183 4.061430 3.810941 4.743938 14 C 6.266968 5.186040 4.376356 4.924368 6.048303 15 C 6.832260 5.932932 5.345361 5.817621 6.729729 16 C 4.283912 2.900332 2.549083 3.854138 4.983643 17 H 1.088592 2.154695 3.428089 3.858864 3.398231 18 H 2.127206 1.083929 2.162141 3.383694 3.859374 19 H 3.854005 3.381198 2.163633 1.084142 2.124479 20 H 3.387833 3.861308 3.437290 2.161673 1.085270 21 H 2.459497 3.844570 4.643504 4.327722 3.173820 22 H 5.891868 4.651018 3.489494 4.034482 5.412011 23 H 5.183407 4.205774 2.822302 2.760215 4.086505 24 H 5.614120 4.335870 3.474552 4.304060 5.587697 25 H 4.340562 3.204055 2.749029 3.692272 4.714932 26 H 5.913312 5.028760 4.122828 4.313603 5.312311 27 H 4.508784 3.841126 2.873916 2.701882 3.579605 28 H 5.770538 4.850009 3.599422 3.518628 4.695837 29 H 4.304367 3.443740 2.701019 3.080563 4.016307 30 H 6.349596 5.737416 4.800060 4.545183 5.285923 31 H 5.440583 4.890841 3.753784 3.147506 3.932090 32 H 6.805746 5.991033 4.773688 4.513825 5.536053 33 H 7.157537 6.037515 5.079547 5.525126 6.724819 34 H 6.138214 4.937927 4.287287 5.119662 6.284500 35 H 7.706161 6.747629 6.224264 6.811201 7.760342 36 H 6.211442 5.430933 5.075068 5.602395 6.361854 37 H 7.302003 6.519692 5.835728 6.064248 6.893160 38 H 4.124454 2.792910 2.868383 4.262032 5.239759 39 H 4.179671 2.919988 2.787547 4.029628 5.023549 40 H 5.373215 3.984902 3.495121 4.697840 5.923930 6 7 8 9 10 6 C 0.000000 7 O 1.367596 0.000000 8 C 4.387685 5.754118 0.000000 9 C 5.182565 6.496594 1.557531 0.000000 10 C 5.100498 6.415494 1.565850 2.547444 0.000000 11 C 5.225330 6.421352 2.656776 3.145417 1.532037 12 C 5.332537 6.547980 2.653479 1.556709 3.991909 13 C 5.724723 6.782479 3.837944 2.545642 4.997092 14 C 6.650953 7.869910 3.559946 2.564510 4.806344 15 C 7.199550 8.287211 4.821692 3.953901 6.200214 16 C 5.165298 6.503076 1.546056 2.526100 2.485379 17 H 2.158137 2.697090 4.731550 5.894344 5.447383 18 H 3.384795 4.553716 2.791016 4.149628 3.573124 19 H 3.381944 4.491492 2.786774 2.698654 3.372448 20 H 2.145440 2.575480 4.740347 4.995147 5.330360 21 H 1.914719 0.966370 6.167612 7.044982 6.834939 22 H 6.218209 7.549595 2.156690 1.098997 2.699946 23 H 5.143971 6.390097 2.175042 1.094246 2.743852 24 H 6.153148 7.483873 2.165724 2.765717 1.099111 25 H 4.992882 6.255767 2.164037 3.483080 1.097738 26 H 6.044512 7.178729 3.576640 4.123660 2.164859 27 H 4.407644 5.511542 2.949031 3.557720 2.188876 28 H 5.714692 6.899567 2.969726 2.877573 2.195875 29 H 4.553913 5.732690 2.655357 2.168181 4.177119 30 H 6.155719 7.101101 4.708117 3.514565 5.983384 31 H 5.042012 6.019519 3.865422 2.790529 4.925937 32 H 6.616700 7.693458 4.294444 2.801599 5.216202 33 H 7.466378 8.700426 4.083181 2.842659 5.085816 34 H 6.735317 8.006109 3.290776 2.698738 4.457441 35 H 8.176817 9.278442 5.553883 4.733039 6.847334 36 H 6.645761 7.665806 4.804097 4.229605 6.292301 37 H 7.478007 8.483878 5.435048 4.378182 6.804099 38 H 5.191887 6.478833 2.200270 3.492117 2.669210 39 H 5.092425 6.371465 2.207310 2.861837 3.470907 40 H 6.214266 7.563439 2.177335 2.690401 2.751283 11 12 13 14 15 11 C 0.000000 12 C 4.624924 0.000000 13 C 5.219953 1.538362 0.000000 14 C 5.673621 1.545888 2.545481 0.000000 15 C 7.083852 2.596681 3.150542 1.532998 0.000000 16 C 3.925986 3.138974 4.615386 3.427446 4.529841 17 H 6.050278 6.031745 6.849595 7.018856 7.470247 18 H 4.646612 4.523008 5.729941 5.257274 5.978859 19 H 3.031006 3.258951 3.295930 4.776960 5.767269 20 H 4.934628 5.164477 5.008764 6.677868 7.310648 21 H 6.986859 7.074099 7.445275 8.299810 8.654951 22 H 3.376883 2.181016 3.136788 2.560191 4.086132 23 H 2.757139 2.173983 2.500467 3.380985 4.696294 24 H 2.153553 4.223257 5.289216 4.726894 6.193638 25 H 2.149785 4.797150 5.893513 5.567758 6.876077 26 H 1.095277 5.645410 6.254155 6.589354 8.041098 27 H 1.093822 4.861284 5.327808 6.100317 7.399682 28 H 1.094886 4.317563 4.671538 5.361237 6.790022 29 H 4.910143 1.099194 2.140100 2.152701 2.758460 30 H 6.279560 2.198392 1.094297 2.791239 2.818717 31 H 4.906388 2.184419 1.094701 3.501896 4.119049 32 H 5.300761 2.184725 1.097520 2.832808 3.584393 33 H 5.809589 2.163627 2.745944 1.099981 2.165090 34 H 5.560823 2.167653 3.482638 1.095939 2.149174 35 H 7.824905 3.537638 4.141744 2.179223 1.095232 36 H 7.250094 2.849810 3.533935 2.182598 1.096524 37 H 7.504416 2.911227 2.891311 2.195313 1.094434 38 H 4.153968 4.187891 5.636375 4.493419 5.508757 39 H 4.815030 2.894993 4.398265 3.023811 3.820407 40 H 4.190429 3.366245 4.839201 3.268438 4.482585 16 17 18 19 20 16 C 0.000000 17 H 4.880635 0.000000 18 H 2.527720 2.438487 0.000000 19 H 4.236456 4.942591 4.300582 0.000000 20 H 5.956158 4.290818 4.944521 2.454693 0.000000 21 H 6.724143 2.308825 4.531151 5.262356 3.519120 22 H 2.720904 6.786700 4.818479 3.675070 6.043842 23 H 3.471013 6.211331 4.752611 2.097862 4.533201 24 H 2.625509 6.381593 4.298628 4.232525 6.350351 25 H 2.661666 5.001539 3.159483 3.999913 5.580170 26 H 4.648296 6.749126 5.352696 4.068946 5.798371 27 H 4.324685 5.443888 4.462457 2.539762 4.035970 28 H 4.318630 6.758536 5.351789 2.917932 5.072274 29 H 2.998370 5.120152 3.816308 3.204672 4.691122 30 H 5.294331 7.224555 6.271726 4.150080 5.496337 31 H 4.908015 6.443509 5.627637 2.530349 4.046359 32 H 5.108255 7.788112 6.521232 3.811176 5.730136 33 H 4.083571 7.964935 6.135611 5.187107 7.272635 34 H 2.729078 6.800762 4.795439 5.121508 7.044700 35 H 5.038023 8.279012 6.657585 6.769135 8.377484 36 H 4.405383 6.745460 5.440834 5.742773 6.997348 37 H 5.387533 7.994812 6.712321 5.889877 7.327083 38 H 1.094647 4.544293 2.113124 4.805347 6.273162 39 H 1.093872 4.695479 2.520291 4.494954 5.997978 40 H 1.094691 5.967654 3.584963 4.892849 6.843556 21 22 23 24 25 21 H 0.000000 22 H 8.071822 0.000000 23 H 7.054037 1.739011 0.000000 24 H 7.885090 2.460620 3.090725 0.000000 25 H 6.547660 3.684337 3.756030 1.754984 0.000000 26 H 7.702646 4.170504 3.762491 2.471338 2.459127 27 H 6.116049 4.064875 3.065499 3.079067 2.524652 28 H 7.556069 3.009810 2.218919 2.526819 3.080499 29 H 6.184416 2.992423 2.797190 4.598505 4.787242 30 H 7.726784 4.067877 3.582872 6.275062 6.825944 31 H 6.762759 3.593428 2.411982 5.407062 5.780011 32 H 8.394743 3.064889 2.581190 5.341355 6.216276 33 H 9.192160 2.492166 3.477360 4.833952 5.960785 34 H 8.343074 2.521944 3.708286 4.265331 5.088492 35 H 9.596650 4.660237 5.538602 6.697455 7.493429 36 H 7.947411 4.561193 5.016795 6.422613 6.834566 37 H 8.926116 4.578304 4.913511 6.850974 7.558904 38 H 6.575913 3.680955 4.324898 2.869087 2.379126 39 H 6.540918 3.200720 3.871928 3.675301 3.652685 40 H 7.810770 2.426651 3.675844 2.429774 3.073696 26 27 28 29 30 26 H 0.000000 27 H 1.765604 0.000000 28 H 1.761721 1.769879 0.000000 29 H 5.961879 4.962627 4.806005 0.000000 30 H 7.326407 6.336595 5.760847 2.508348 0.000000 31 H 5.959959 4.812906 4.380835 2.475682 1.762954 32 H 6.249213 5.553727 4.568666 3.064934 1.769080 33 H 6.650397 6.360288 5.331347 3.055100 3.066914 34 H 6.393859 6.069923 5.414229 2.542908 3.823926 35 H 8.720947 8.235957 7.536570 3.757583 3.812598 36 H 8.237466 7.447587 7.094101 2.565637 3.144912 37 H 8.495238 7.758942 7.091166 3.149762 2.249795 38 H 4.711893 4.484262 4.776580 3.921857 6.311586 39 H 5.628572 5.088235 5.124281 2.497046 4.875901 40 H 4.793487 4.817828 4.445431 3.527714 5.534032 31 32 33 34 35 31 H 0.000000 32 H 1.770490 0.000000 33 H 3.769092 2.584483 0.000000 34 H 4.325077 3.780130 1.750916 0.000000 35 H 5.156027 4.412471 2.517026 2.459841 0.000000 36 H 4.321852 4.220579 3.084257 2.533176 1.767855 37 H 3.855976 3.251791 2.527867 3.077609 1.763045 38 H 5.831281 6.158428 5.156972 3.728066 5.964127 39 H 4.775706 5.041385 3.896929 2.346224 4.336288 40 H 5.300520 5.131335 3.697389 2.405438 4.807283 36 37 38 39 40 36 H 0.000000 37 H 1.767129 0.000000 38 H 5.273683 6.400943 0.000000 39 H 3.509119 4.724799 1.768044 0.000000 40 H 4.573252 5.385129 1.757520 1.771634 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783464 -0.677195 1.255104 2 6 0 -1.595059 0.043327 1.386131 3 6 0 -0.797843 0.378056 0.280898 4 6 0 -1.265330 -0.051506 -0.976162 5 6 0 -2.447072 -0.771356 -1.127201 6 6 0 -3.217602 -1.090977 -0.005765 7 8 0 -4.368303 -1.802954 -0.203991 8 6 0 0.486003 1.221865 0.425340 9 6 0 1.593083 0.753827 -0.565224 10 6 0 0.157485 2.729575 0.159309 11 6 0 -0.372682 3.119224 -1.224250 12 6 0 2.085082 -0.716595 -0.426875 13 6 0 2.207916 -1.380356 -1.809224 14 6 0 3.417141 -0.797164 0.353444 15 6 0 3.854207 -2.213548 0.744485 16 6 0 1.040535 1.154358 1.866945 17 1 0 -3.369408 -0.918893 2.140137 18 1 0 -1.296348 0.341640 2.384471 19 1 0 -0.696862 0.175797 -1.870892 20 1 0 -2.783833 -1.094782 -2.106895 21 1 0 -4.796328 -1.954033 0.649145 22 1 0 2.447912 1.433954 -0.444857 23 1 0 1.245469 0.917016 -1.589874 24 1 0 1.070736 3.306226 0.363001 25 1 0 -0.574455 3.043678 0.914712 26 1 0 -0.569108 4.196228 -1.257592 27 1 0 -1.309367 2.606217 -1.460661 28 1 0 0.343559 2.897737 -2.022196 29 1 0 1.330072 -1.279538 0.139943 30 1 0 2.537261 -2.421549 -1.738971 31 1 0 1.246311 -1.377839 -2.332369 32 1 0 2.931309 -0.844483 -2.436991 33 1 0 4.205115 -0.322469 -0.249647 34 1 0 3.335677 -0.193780 1.264692 35 1 0 4.772475 -2.188930 1.340901 36 1 0 3.084144 -2.713181 1.344265 37 1 0 4.051279 -2.842766 -0.129032 38 1 0 0.365023 1.632172 2.583626 39 1 0 1.207933 0.126027 2.200212 40 1 0 1.993472 1.689969 1.925074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6542198 0.3287313 0.2797081 Standard basis: 6-31G(d,p) (6D, 7F) There are 360 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. 360 basis functions, 616 primitive gaussians, 360 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1146.6184063721 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 360 RedAO= T NBF= 360 NBsUse= 360 1.00D-06 NBFU= 360 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -661.314196344 A.U. after 11 cycles Convg = 0.4801D-08 -V/T = 2.0099 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317169 -0.000234729 0.000010474 2 6 0.000352256 0.000062355 0.000050462 3 6 -0.000401569 -0.000211849 -0.000247881 4 6 -0.000193884 -0.000012133 0.000112284 5 6 -0.000272286 -0.000127443 0.000032065 6 6 -0.000196688 0.001000595 -0.000016508 7 8 -0.000048192 -0.000363184 -0.000003349 8 6 0.000136880 -0.000365395 0.000109706 9 6 0.000031622 -0.000094341 0.000374753 10 6 -0.000280887 0.000019923 0.000143210 11 6 0.000088751 0.000024659 -0.000167907 12 6 -0.000179937 0.000275849 0.000021643 13 6 -0.000018621 0.000218233 -0.000094126 14 6 0.000083427 0.000215808 -0.000085134 15 6 -0.000036054 -0.000073250 0.000062415 16 6 0.000094210 -0.000234073 -0.000311960 17 1 0.000099482 0.000041615 -0.000006570 18 1 0.000091114 0.000004846 0.000009179 19 1 -0.000064792 0.000043502 0.000128830 20 1 -0.000097371 0.000058161 -0.000001033 21 1 0.000163276 0.000215428 -0.000010658 22 1 0.000145392 -0.000083825 0.000131749 23 1 -0.000166137 -0.000312674 0.000158464 24 1 0.000055088 -0.000119616 0.000041967 25 1 0.000092321 0.000024882 0.000034514 26 1 -0.000048161 0.000014447 0.000133347 27 1 -0.000098600 0.000261787 -0.000091226 28 1 -0.000130773 0.000010604 -0.000081139 29 1 0.000079981 0.000167839 -0.000104730 30 1 -0.000103754 0.000033870 -0.000123695 31 1 -0.000082329 0.000032471 -0.000081418 32 1 -0.000083032 -0.000072770 0.000000828 33 1 -0.000051077 -0.000145965 0.000118699 34 1 0.000404718 -0.000059796 0.000290963 35 1 0.000042735 -0.000050508 -0.000082258 36 1 0.000070289 0.000087150 -0.000065368 37 1 -0.000083177 0.000048808 -0.000107204 38 1 0.000106509 -0.000088682 -0.000078475 39 1 0.000080672 -0.000104575 -0.000179951 40 1 0.000101431 -0.000108026 -0.000024965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000595 RMS 0.000176544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000938697 RMS 0.000211651 Search for a local minimum. Step number 3 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 4.07D-01 RLast= 1.61D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00226 0.00230 0.00272 0.00288 0.00305 Eigenvalues --- 0.00374 0.00431 0.00439 0.00478 0.01361 Eigenvalues --- 0.02096 0.02147 0.02157 0.02184 0.02189 Eigenvalues --- 0.02197 0.02203 0.02220 0.02233 0.03004 Eigenvalues --- 0.03064 0.03291 0.03400 0.04566 0.04684 Eigenvalues --- 0.04731 0.04736 0.04758 0.04876 0.05157 Eigenvalues --- 0.05278 0.05383 0.05406 0.05419 0.05531 Eigenvalues --- 0.05547 0.05558 0.05636 0.05659 0.08756 Eigenvalues --- 0.09053 0.09235 0.12487 0.12817 0.12841 Eigenvalues --- 0.14638 0.15221 0.15651 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16036 0.16884 Eigenvalues --- 0.17189 0.21820 0.21967 0.21999 0.22934 Eigenvalues --- 0.23301 0.24674 0.24938 0.25037 0.27405 Eigenvalues --- 0.28031 0.28602 0.28736 0.29192 0.29635 Eigenvalues --- 0.29712 0.29957 0.32542 0.33852 0.33880 Eigenvalues --- 0.33900 0.33946 0.34085 0.34157 0.34286 Eigenvalues --- 0.34338 0.34394 0.34418 0.34425 0.34428 Eigenvalues --- 0.34432 0.34455 0.34458 0.34491 0.34494 Eigenvalues --- 0.34513 0.34915 0.35163 0.35537 0.35569 Eigenvalues --- 0.35618 0.42176 0.42505 0.45918 0.46942 Eigenvalues --- 0.46974 0.48232 0.51013 0.550141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.74023040D-05. Quartic linear search produced a step of -0.38044. Iteration 1 RMS(Cart)= 0.03310716 RMS(Int)= 0.00029404 Iteration 2 RMS(Cart)= 0.00048614 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63793 -0.00025 0.00017 -0.00055 -0.00038 2.63755 R2 2.63851 -0.00059 -0.00002 -0.00062 -0.00064 2.63787 R3 2.05714 -0.00011 0.00004 -0.00022 -0.00018 2.05696 R4 2.65177 -0.00054 0.00023 -0.00099 -0.00076 2.65101 R5 2.04833 -0.00008 -0.00014 0.00011 -0.00002 2.04830 R6 2.66127 -0.00044 0.00042 -0.00119 -0.00078 2.66050 R7 2.91602 -0.00047 0.00146 -0.00325 -0.00178 2.91424 R8 2.63040 -0.00034 0.00008 -0.00050 -0.00042 2.62997 R9 2.04873 -0.00004 -0.00022 0.00031 0.00009 2.04882 R10 2.64122 -0.00051 0.00017 -0.00084 -0.00067 2.64055 R11 2.05086 -0.00011 -0.00001 -0.00015 -0.00016 2.05070 R12 2.58438 0.00015 -0.00070 0.00131 0.00061 2.58499 R13 1.82617 -0.00023 -0.00027 0.00023 -0.00004 1.82613 R14 2.94331 0.00034 0.00149 -0.00181 -0.00033 2.94298 R15 2.95903 0.00003 0.00098 -0.00155 -0.00057 2.95846 R16 2.92162 -0.00072 -0.00002 -0.00125 -0.00127 2.92035 R17 2.94175 -0.00040 0.00065 -0.00181 -0.00116 2.94060 R18 2.07680 -0.00010 0.00003 -0.00021 -0.00018 2.07663 R19 2.06783 -0.00012 -0.00023 0.00021 -0.00002 2.06780 R20 2.89513 -0.00013 -0.00006 -0.00012 -0.00018 2.89495 R21 2.07702 -0.00013 0.00003 -0.00024 -0.00021 2.07681 R22 2.07442 -0.00010 0.00005 -0.00022 -0.00018 2.07425 R23 2.06977 -0.00012 -0.00005 -0.00009 -0.00014 2.06963 R24 2.06702 -0.00026 -0.00026 0.00004 -0.00022 2.06680 R25 2.06904 -0.00014 -0.00015 0.00005 -0.00011 2.06893 R26 2.90708 -0.00041 -0.00006 -0.00061 -0.00067 2.90642 R27 2.92130 -0.00007 0.00053 -0.00098 -0.00046 2.92085 R28 2.07718 -0.00020 -0.00004 -0.00024 -0.00028 2.07690 R29 2.06792 -0.00013 -0.00009 -0.00004 -0.00013 2.06779 R30 2.06869 -0.00002 -0.00008 0.00011 0.00003 2.06872 R31 2.07401 -0.00011 -0.00007 -0.00005 -0.00012 2.07390 R32 2.89695 -0.00019 -0.00011 -0.00014 -0.00025 2.89670 R33 2.07866 -0.00015 -0.00003 -0.00019 -0.00021 2.07845 R34 2.07102 -0.00049 -0.00029 -0.00025 -0.00054 2.07048 R35 2.06969 -0.00009 -0.00004 -0.00008 -0.00011 2.06957 R36 2.07213 -0.00012 -0.00006 -0.00009 -0.00014 2.07199 R37 2.06818 -0.00013 -0.00012 0.00000 -0.00012 2.06806 R38 2.06858 -0.00001 -0.00009 0.00013 0.00004 2.06863 R39 2.06712 -0.00015 -0.00015 0.00002 -0.00013 2.06699 R40 2.06867 -0.00010 -0.00005 -0.00008 -0.00013 2.06854 A1 2.09721 -0.00010 0.00029 -0.00071 -0.00042 2.09679 A2 2.09039 0.00007 -0.00005 0.00025 0.00020 2.09059 A3 2.09558 0.00004 -0.00024 0.00046 0.00022 2.09580 A4 2.13276 -0.00007 0.00063 -0.00121 -0.00057 2.13219 A5 2.05231 0.00008 -0.00037 0.00084 0.00047 2.05277 A6 2.09811 -0.00001 -0.00026 0.00037 0.00010 2.09822 A7 2.02828 0.00014 -0.00108 0.00213 0.00105 2.02933 A8 2.12867 0.00010 0.00005 0.00016 0.00021 2.12888 A9 2.12532 -0.00023 0.00103 -0.00216 -0.00113 2.12419 A10 2.13699 -0.00008 0.00049 -0.00099 -0.00050 2.13649 A11 2.09284 -0.00003 -0.00006 -0.00003 -0.00010 2.09275 A12 2.05335 0.00011 -0.00043 0.00102 0.00059 2.05394 A13 2.09352 -0.00009 0.00038 -0.00085 -0.00046 2.09305 A14 2.11240 0.00005 0.00006 0.00000 0.00006 2.11247 A15 2.07726 0.00005 -0.00044 0.00084 0.00040 2.07766 A16 2.07760 0.00021 -0.00072 0.00163 0.00092 2.07851 A17 2.14933 -0.00009 0.00008 -0.00032 -0.00024 2.14909 A18 2.05626 -0.00012 0.00064 -0.00132 -0.00068 2.05558 A19 1.90298 -0.00025 0.00192 -0.00400 -0.00208 1.90090 A20 1.94714 -0.00027 0.00148 -0.00248 -0.00100 1.94614 A21 1.91354 0.00047 0.00092 0.00002 0.00094 1.91448 A22 1.94102 -0.00020 -0.00064 -0.00024 -0.00088 1.94013 A23 1.90754 -0.00001 0.00076 -0.00080 -0.00004 1.90751 A24 1.90176 0.00056 -0.00024 0.00238 0.00214 1.90389 A25 1.85013 -0.00055 -0.00247 0.00133 -0.00114 1.84898 A26 2.03977 0.00090 0.00254 -0.00202 0.00051 2.04028 A27 1.87261 0.00010 0.00050 0.00123 0.00173 1.87434 A28 1.90172 -0.00056 -0.00063 -0.00156 -0.00220 1.89952 A29 1.90603 -0.00052 -0.00085 0.00067 -0.00017 1.90586 A30 1.90127 -0.00019 -0.00038 -0.00074 -0.00111 1.90015 A31 1.83109 0.00021 -0.00163 0.00302 0.00140 1.83249 A32 2.06113 0.00094 0.00289 -0.00241 0.00048 2.06162 A33 1.87482 -0.00034 -0.00076 0.00011 -0.00065 1.87417 A34 1.87390 -0.00024 0.00025 -0.00039 -0.00014 1.87377 A35 1.89807 -0.00030 -0.00107 0.00067 -0.00039 1.89768 A36 1.89435 -0.00027 -0.00044 0.00058 0.00016 1.89451 A37 1.85081 0.00015 -0.00130 0.00188 0.00058 1.85139 A38 1.91733 -0.00013 0.00049 -0.00146 -0.00097 1.91637 A39 1.95222 0.00003 0.00041 -0.00045 -0.00004 1.95218 A40 1.96095 0.00000 0.00042 -0.00057 -0.00016 1.96080 A41 1.87656 0.00002 -0.00073 0.00106 0.00034 1.87690 A42 1.86926 0.00002 -0.00073 0.00107 0.00034 1.86960 A43 1.88368 0.00006 0.00003 0.00051 0.00055 1.88423 A44 1.93150 -0.00029 0.00025 -0.00191 -0.00166 1.92984 A45 1.94596 0.00047 0.00128 -0.00078 0.00050 1.94646 A46 1.88861 -0.00011 -0.00049 0.00068 0.00019 1.88880 A47 1.94152 -0.00026 -0.00032 -0.00057 -0.00089 1.94063 A48 1.87260 0.00016 -0.00075 0.00137 0.00062 1.87321 A49 1.88061 0.00004 -0.00007 0.00144 0.00137 1.88198 A50 1.95722 -0.00011 0.00079 -0.00164 -0.00085 1.95637 A51 1.93723 -0.00014 0.00039 -0.00112 -0.00074 1.93649 A52 1.93471 0.00002 -0.00013 0.00030 0.00017 1.93488 A53 1.87260 0.00012 -0.00058 0.00132 0.00074 1.87334 A54 1.87855 0.00007 -0.00023 0.00068 0.00045 1.87900 A55 1.88022 0.00005 -0.00030 0.00062 0.00032 1.88054 A56 2.00709 -0.00009 0.00105 -0.00197 -0.00092 2.00617 A57 1.89444 0.00003 -0.00038 0.00071 0.00034 1.89477 A58 1.90388 0.00013 0.00054 -0.00023 0.00032 1.90420 A59 1.91170 0.00000 -0.00002 -0.00025 -0.00027 1.91143 A60 1.89418 -0.00006 -0.00048 0.00046 -0.00001 1.89417 A61 1.84578 0.00000 -0.00087 0.00156 0.00069 1.84647 A62 1.93604 -0.00005 0.00073 -0.00137 -0.00064 1.93540 A63 1.93938 -0.00005 0.00007 -0.00028 -0.00020 1.93918 A64 1.95944 -0.00005 0.00022 -0.00053 -0.00031 1.95913 A65 1.87673 0.00005 -0.00033 0.00071 0.00038 1.87711 A66 1.87191 0.00005 -0.00050 0.00097 0.00047 1.87238 A67 1.87660 0.00006 -0.00026 0.00065 0.00039 1.87699 A68 1.94989 -0.00019 0.00000 -0.00075 -0.00075 1.94914 A69 1.96061 -0.00011 0.00073 -0.00157 -0.00085 1.95977 A70 1.91812 -0.00007 0.00042 -0.00077 -0.00035 1.91776 A71 1.88107 0.00011 -0.00038 0.00073 0.00035 1.88141 A72 1.86383 0.00014 -0.00075 0.00175 0.00100 1.86483 A73 1.88659 0.00014 -0.00011 0.00086 0.00076 1.88735 D1 -0.00037 0.00003 0.00019 0.00062 0.00081 0.00044 D2 -3.13925 0.00001 0.00000 0.00047 0.00047 -3.13878 D3 3.13731 0.00002 0.00011 0.00057 0.00068 3.13798 D4 -0.00157 0.00001 -0.00009 0.00042 0.00034 -0.00124 D5 -0.00154 0.00002 -0.00001 0.00056 0.00054 -0.00100 D6 3.13752 0.00000 -0.00001 -0.00005 -0.00006 3.13746 D7 -3.13921 0.00002 0.00007 0.00060 0.00068 -3.13853 D8 -0.00015 0.00000 0.00008 0.00000 0.00007 -0.00008 D9 0.00273 -0.00006 -0.00020 -0.00168 -0.00188 0.00085 D10 3.09907 0.00003 0.00005 0.00142 0.00147 3.10054 D11 3.14154 -0.00004 0.00000 -0.00153 -0.00153 3.14001 D12 -0.04531 0.00005 0.00025 0.00157 0.00182 -0.04349 D13 -0.00334 0.00005 0.00003 0.00167 0.00170 -0.00163 D14 3.14007 0.00011 0.00041 0.00234 0.00275 -3.14037 D15 -3.09977 -0.00005 -0.00019 -0.00148 -0.00168 -3.10144 D16 0.04364 0.00001 0.00019 -0.00082 -0.00063 0.04301 D17 2.51363 0.00015 0.00498 0.00835 0.01333 2.52696 D18 -1.65398 0.00027 0.00755 0.00572 0.01326 -1.64072 D19 0.38638 -0.00023 0.00469 0.00722 0.01191 0.39829 D20 -0.67573 0.00026 0.00518 0.01173 0.01692 -0.65881 D21 1.43985 0.00038 0.00775 0.00910 0.01685 1.45670 D22 -2.80297 -0.00013 0.00490 0.01060 0.01550 -2.78747 D23 0.00156 -0.00001 0.00014 -0.00059 -0.00044 0.00112 D24 -3.13698 0.00000 0.00015 -0.00034 -0.00019 -3.13717 D25 3.14139 -0.00006 -0.00023 -0.00124 -0.00147 3.13991 D26 0.00285 -0.00005 -0.00022 -0.00099 -0.00122 0.00163 D27 0.00096 -0.00003 -0.00015 -0.00057 -0.00072 0.00024 D28 -3.13823 -0.00001 -0.00015 0.00000 -0.00015 -3.13838 D29 3.13956 -0.00004 -0.00015 -0.00081 -0.00097 3.13859 D30 0.00037 -0.00002 -0.00016 -0.00024 -0.00040 -0.00003 D31 0.00029 0.00001 0.00001 0.00040 0.00040 0.00070 D32 3.13938 0.00000 0.00001 -0.00020 -0.00019 3.13919 D33 -1.05199 0.00000 -0.01077 -0.01565 -0.02642 -1.07841 D34 3.08519 -0.00002 -0.01184 -0.01612 -0.02796 3.05724 D35 1.11163 -0.00004 -0.00989 -0.01950 -0.02939 1.08224 D36 3.11214 -0.00040 -0.01342 -0.01351 -0.02693 3.08521 D37 0.96613 -0.00042 -0.01449 -0.01398 -0.02846 0.93767 D38 -1.00743 -0.00044 -0.01254 -0.01736 -0.02990 -1.03733 D39 1.09777 -0.00004 -0.01076 -0.01597 -0.02673 1.07104 D40 -1.04823 -0.00007 -0.01183 -0.01643 -0.02826 -1.07649 D41 -3.02180 -0.00008 -0.00988 -0.01981 -0.02969 -3.05149 D42 -1.07997 -0.00014 -0.00603 0.00311 -0.00292 -1.08289 D43 3.05078 -0.00014 -0.00605 0.00386 -0.00219 3.04859 D44 1.06670 -0.00003 -0.00431 0.00183 -0.00248 1.06423 D45 1.05931 -0.00019 -0.00309 -0.00049 -0.00358 1.05573 D46 -1.09313 -0.00018 -0.00311 0.00026 -0.00285 -1.09598 D47 -3.07720 -0.00008 -0.00137 -0.00177 -0.00314 -3.08034 D48 3.10651 0.00016 -0.00433 0.00262 -0.00171 3.10480 D49 0.95407 0.00017 -0.00435 0.00337 -0.00098 0.95309 D50 -1.03000 0.00027 -0.00261 0.00134 -0.00127 -1.03127 D51 -1.15811 -0.00007 -0.00058 -0.00245 -0.00304 -1.16114 D52 0.95834 -0.00014 -0.00055 -0.00318 -0.00373 0.95461 D53 3.05945 -0.00008 0.00008 -0.00366 -0.00358 3.05587 D54 2.97167 0.00002 -0.00186 -0.00080 -0.00266 2.96901 D55 -1.19507 -0.00005 -0.00183 -0.00152 -0.00336 -1.19843 D56 0.90604 0.00001 -0.00120 -0.00200 -0.00320 0.90283 D57 0.92060 0.00005 -0.00131 -0.00176 -0.00307 0.91753 D58 3.03704 -0.00002 -0.00128 -0.00249 -0.00377 3.03327 D59 -1.14503 0.00004 -0.00065 -0.00297 -0.00362 -1.14865 D60 2.37021 -0.00028 -0.01518 -0.00564 -0.02082 2.34939 D61 -1.74211 -0.00049 -0.01448 -0.00835 -0.02282 -1.76494 D62 0.32308 -0.00024 -0.01412 -0.00662 -0.02074 0.30234 D63 -1.78431 0.00008 -0.01335 -0.00492 -0.01827 -1.80257 D64 0.38656 -0.00013 -0.01265 -0.00763 -0.02028 0.36628 D65 2.45175 0.00012 -0.01229 -0.00590 -0.01819 2.43356 D66 0.20635 -0.00005 -0.01592 -0.00137 -0.01730 0.18906 D67 2.37722 -0.00026 -0.01522 -0.00408 -0.01930 2.35792 D68 -1.84077 -0.00001 -0.01486 -0.00235 -0.01722 -1.85799 D69 3.12812 0.00007 0.00243 -0.00112 0.00131 3.12942 D70 1.04562 0.00012 0.00275 -0.00120 0.00155 1.04717 D71 -1.07615 0.00002 0.00211 -0.00112 0.00099 -1.07516 D72 -1.01432 0.00006 0.00264 -0.00219 0.00045 -1.01387 D73 -3.09682 0.00011 0.00297 -0.00227 0.00070 -3.09612 D74 1.06460 0.00000 0.00232 -0.00220 0.00013 1.06473 D75 0.99176 -0.00007 0.00032 0.00069 0.00101 0.99277 D76 -1.09073 -0.00002 0.00064 0.00061 0.00125 -1.08948 D77 3.07069 -0.00012 0.00000 0.00069 0.00069 3.07137 D78 -3.12557 0.00016 0.00137 -0.00048 0.00089 -3.12467 D79 -1.03132 0.00015 0.00144 -0.00068 0.00076 -1.03056 D80 1.05753 0.00013 0.00123 -0.00045 0.00078 1.05831 D81 0.98422 -0.00005 -0.00023 0.00233 0.00210 0.98632 D82 3.07847 -0.00006 -0.00017 0.00213 0.00196 3.08043 D83 -1.11586 -0.00007 -0.00038 0.00237 0.00198 -1.11388 D84 -1.06862 -0.00004 0.00048 0.00009 0.00057 -1.06805 D85 1.02563 -0.00005 0.00054 -0.00011 0.00043 1.02606 D86 3.11448 -0.00007 0.00033 0.00012 0.00045 3.11493 D87 2.96826 0.00009 -0.00431 0.00118 -0.00313 2.96513 D88 -1.16715 0.00005 -0.00389 0.00002 -0.00387 -1.17102 D89 0.83611 0.00013 -0.00484 0.00213 -0.00271 0.83340 D90 -1.14971 -0.00014 -0.00327 -0.00230 -0.00557 -1.15528 D91 0.99807 -0.00018 -0.00286 -0.00346 -0.00632 0.99176 D92 3.00133 -0.00010 -0.00381 -0.00135 -0.00515 2.99618 D93 0.89827 -0.00007 -0.00441 -0.00009 -0.00450 0.89377 D94 3.04605 -0.00011 -0.00399 -0.00125 -0.00524 3.04081 D95 -1.23388 -0.00003 -0.00494 0.00086 -0.00408 -1.23796 D96 -3.08571 -0.00003 0.00052 -0.00102 -0.00050 -3.08621 D97 -0.99896 -0.00003 0.00064 -0.00122 -0.00058 -0.99954 D98 1.10342 -0.00002 0.00051 -0.00095 -0.00044 1.10298 D99 1.05894 -0.00001 0.00028 -0.00035 -0.00007 1.05887 D100 -3.13749 0.00000 0.00040 -0.00055 -0.00015 -3.13764 D101 -1.03511 0.00000 0.00027 -0.00028 -0.00001 -1.03512 D102 -0.94834 0.00003 0.00159 -0.00233 -0.00074 -0.94908 D103 1.13841 0.00003 0.00171 -0.00253 -0.00082 1.13759 D104 -3.04240 0.00004 0.00158 -0.00225 -0.00067 -3.04307 Item Value Threshold Converged? Maximum Force 0.000939 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.155269 0.001800 NO RMS Displacement 0.033099 0.001200 NO Predicted change in Energy=-5.437520D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009229 -0.021827 -0.023923 2 6 0 -0.010406 1.373893 -0.018741 3 6 0 1.176462 2.121690 -0.006501 4 6 0 2.376664 1.385759 -0.000748 5 6 0 2.398471 -0.005785 -0.004842 6 6 0 1.198531 -0.721681 -0.016374 7 8 0 1.271159 -2.087671 -0.016105 8 6 0 1.171072 3.663084 -0.054504 9 6 0 2.327365 4.264860 0.797678 10 6 0 1.316039 4.145204 -1.536897 11 6 0 2.593741 3.772850 -2.295633 12 6 0 2.309778 3.959882 2.323496 13 6 0 3.710165 3.548724 2.808609 14 6 0 1.766835 5.158045 3.135062 15 6 0 1.486332 4.863807 4.613040 16 6 0 -0.175323 4.232148 0.447092 17 1 0 -0.953491 -0.563263 -0.030053 18 1 0 -0.971251 1.875530 -0.022254 19 1 0 3.328702 1.904391 0.009862 20 1 0 3.336908 -0.550662 0.003865 21 1 0 0.374925 -2.448995 -0.022467 22 1 0 2.314698 5.353248 0.646551 23 1 0 3.283084 3.932338 0.381293 24 1 0 1.211035 5.239175 -1.538107 25 1 0 0.453575 3.756444 -2.093534 26 1 0 2.546608 4.165736 -3.316852 27 1 0 2.724778 2.689249 -2.365105 28 1 0 3.491505 4.192275 -1.830065 29 1 0 1.639910 3.105719 2.495506 30 1 0 3.722535 3.311784 3.876803 31 1 0 4.065063 2.661981 2.273686 32 1 0 4.435134 4.354778 2.637985 33 1 0 2.483551 5.988508 3.055322 34 1 0 0.841940 5.516612 2.669817 35 1 0 1.053061 5.738324 5.109928 36 1 0 0.776306 4.035558 4.722895 37 1 0 2.394306 4.594894 5.161598 38 1 0 -0.998802 3.976282 -0.227236 39 1 0 -0.434314 3.866386 1.444864 40 1 0 -0.125824 5.324925 0.486989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395730 0.000000 3 C 2.449659 1.402857 0.000000 4 C 2.770256 2.387167 1.407875 0.000000 5 C 2.407829 2.776040 2.453459 1.391721 0.000000 6 C 1.395900 2.419290 2.843474 2.414444 1.397317 7 O 2.430466 3.691184 4.210437 3.645146 2.367532 8 C 3.869446 2.576347 1.542150 2.577315 3.869054 9 C 4.950796 3.806495 2.562120 2.988166 4.345976 10 C 4.627047 3.427013 2.540906 3.331549 4.555169 11 C 5.131831 4.209610 3.158344 3.318407 4.423114 12 C 5.171283 4.190068 3.176828 3.468817 4.599516 13 C 5.882683 5.154265 4.047335 3.788024 4.719172 14 C 6.321761 5.236876 4.408788 4.943212 6.076439 15 C 6.899822 5.989418 5.381021 5.846071 6.772722 16 C 4.283193 2.900658 2.546979 3.849043 4.978830 17 H 1.088496 2.154556 3.427277 3.858688 3.398098 18 H 2.127311 1.083916 2.161831 3.383618 3.859363 19 H 3.853989 3.381107 2.163243 1.084190 2.124692 20 H 3.387782 3.861209 3.436437 2.161438 1.085186 21 H 2.457381 3.842261 4.640461 4.325825 3.172431 22 H 5.894200 4.656607 3.487840 4.020424 5.399127 23 H 5.161293 4.189600 2.804762 2.729949 4.054684 24 H 5.608916 4.329064 3.473576 4.309406 5.592005 25 H 4.332760 3.193211 2.747853 3.701104 4.722248 26 H 5.908584 5.020980 4.124785 4.330555 5.328503 27 H 4.506202 3.836250 2.877919 2.722215 3.597294 28 H 5.768530 4.846396 3.601684 3.530694 4.706365 29 H 4.341512 3.470476 2.728211 3.119672 4.063080 30 H 6.344658 5.732847 4.793627 4.533910 5.275090 31 H 5.392744 4.850139 3.719568 3.106845 3.884096 32 H 6.781798 5.975508 4.753833 4.473845 5.490633 33 H 7.198598 6.079832 5.102501 5.525965 6.730780 34 H 6.217317 5.011682 4.335906 5.152790 6.330361 35 H 7.788724 6.817805 6.266826 6.842204 7.808060 36 H 6.293784 5.494223 5.117637 5.647600 6.427704 37 H 7.347157 6.556935 5.857399 6.078542 6.917975 38 H 4.123768 2.791563 2.867056 4.260971 5.239063 39 H 4.178066 2.921363 2.782988 4.018072 5.011989 40 H 5.372371 3.984938 3.492878 4.692266 5.918651 6 7 8 9 10 6 C 0.000000 7 O 1.367920 0.000000 8 C 4.385016 5.751754 0.000000 9 C 5.177116 6.490953 1.557357 0.000000 10 C 5.100232 6.415883 1.565549 2.547025 0.000000 11 C 5.229000 6.425821 2.656821 3.143502 1.531943 12 C 5.350410 6.566990 2.653229 1.556098 3.990550 13 C 5.703086 6.759934 3.828510 2.543390 4.997104 14 C 6.695200 7.916815 3.572559 2.564243 4.801694 15 C 7.260301 8.354540 4.829813 3.952603 6.194120 16 C 5.161656 6.499767 1.545384 2.527336 2.483532 17 H 2.157889 2.696865 4.730367 5.895755 5.439761 18 H 3.384301 4.553614 2.790329 4.154763 3.560513 19 H 3.381503 4.491182 2.784333 2.682377 3.385930 20 H 2.145300 2.574901 4.738133 4.983830 5.339383 21 H 1.913630 0.966349 6.163796 7.039923 6.831006 22 H 6.212090 7.542902 2.157780 1.098903 2.687775 23 H 5.115016 6.359739 2.173249 1.094233 2.755727 24 H 6.152043 7.483501 2.164888 2.766112 1.099000 25 H 4.992310 6.256024 2.163599 3.482626 1.097644 26 H 6.049571 7.185179 3.575986 4.121559 2.164016 27 H 4.413661 5.518131 2.949785 3.555795 2.188671 28 H 5.717881 6.903485 2.969355 2.874982 2.195636 29 H 4.599277 5.780612 2.651983 2.167677 4.176804 30 H 6.147866 7.093524 4.699846 3.512245 5.982805 31 H 4.991047 5.967264 3.846799 2.787009 4.927233 32 H 6.579639 7.652456 4.287428 2.799555 5.215584 33 H 7.490876 8.725149 4.098929 2.844699 5.084224 34 H 6.801402 8.076108 3.311468 2.697828 4.449941 35 H 8.248139 9.357883 5.567037 4.731855 6.840136 36 H 6.728318 7.758669 4.808131 4.226783 6.283974 37 H 7.517129 8.527997 5.438041 4.376894 6.799611 38 H 5.190722 6.478335 2.199155 3.492436 2.665002 39 H 5.084462 6.363479 2.206060 2.864350 3.468771 40 H 6.210373 7.559844 2.176435 2.690428 2.750786 11 12 13 14 15 11 C 0.000000 12 C 4.631627 0.000000 13 C 5.229715 1.538009 0.000000 14 C 5.665245 1.545646 2.544213 0.000000 15 C 7.081406 2.595604 3.151325 1.532866 0.000000 16 C 3.924438 3.125820 4.597918 3.443029 4.529373 17 H 6.042978 6.053673 6.834920 7.081772 7.547459 18 H 4.634355 4.540068 5.720928 5.314195 6.037836 19 H 3.057224 3.258244 3.268383 4.774157 5.774229 20 H 4.953054 5.175006 4.981051 6.697676 7.347489 21 H 6.985827 7.093723 7.423709 8.353111 8.729274 22 H 3.351413 2.180284 3.142949 2.555572 4.081518 23 H 2.768857 2.172610 2.494277 3.374109 4.690803 24 H 2.153098 4.213764 5.291240 4.706805 6.168737 25 H 2.149749 4.795522 5.888933 5.570221 6.875390 26 H 1.095203 5.649070 6.265448 6.574186 8.030858 27 H 1.093704 4.875419 5.336384 6.104462 7.413296 28 H 1.094830 4.324644 4.688204 5.344126 6.781245 29 H 4.930504 1.099047 2.140150 2.153412 2.756522 30 H 6.291719 2.197425 1.094227 2.789914 2.819827 31 H 4.927221 2.183588 1.094718 3.500594 4.119523 32 H 5.298109 2.184487 1.097458 2.830573 3.585441 33 H 5.792582 2.163582 2.741896 1.099867 2.164690 34 H 5.546639 2.167462 3.481172 1.095652 2.148840 35 H 7.815313 3.536438 4.141331 2.178598 1.095172 36 H 7.254780 2.848575 3.536811 2.182278 1.096449 37 H 7.505054 2.909503 2.891802 2.194927 1.094370 38 H 4.150423 4.177703 5.619033 4.511137 5.512882 39 H 4.813438 2.882841 4.374633 3.061080 3.836805 40 H 4.189028 3.341894 4.822823 3.259188 4.453761 16 17 18 19 20 16 C 0.000000 17 H 4.881514 0.000000 18 H 2.531291 2.438870 0.000000 19 H 4.229399 4.942477 4.300169 0.000000 20 H 5.950419 4.290551 4.944423 2.455073 0.000000 21 H 6.720188 2.306672 4.529206 5.260970 3.518196 22 H 2.738039 6.792934 4.831075 3.650780 6.026119 23 H 3.472002 6.190978 4.742645 2.062187 4.499182 24 H 2.622424 6.373985 4.286525 4.242819 6.357611 25 H 2.660186 4.989755 3.139772 4.015063 5.591408 26 H 4.645492 6.739226 5.336174 4.097851 5.822040 27 H 4.324301 5.437000 4.451036 2.573168 4.060018 28 H 4.316557 6.753752 5.343377 2.940450 5.087499 29 H 2.959715 5.154184 3.830227 3.236299 4.738902 30 H 5.272882 7.221131 6.268739 4.133895 5.483324 31 H 4.876756 6.394944 5.590555 2.498214 4.000421 32 H 5.106013 7.768065 6.515561 3.759737 5.675212 33 H 4.117922 8.016140 6.190615 5.164215 7.266384 34 H 2.761373 6.890410 4.877744 5.129082 7.081241 35 H 5.051686 8.375897 6.734857 6.774087 8.416601 36 H 4.384831 6.836071 5.498737 5.767953 7.061114 37 H 5.381556 8.047830 6.752350 5.886619 7.346254 38 H 1.094670 4.544051 2.110909 4.803773 6.272560 39 H 1.093804 4.697523 2.530661 4.479837 5.984054 40 H 1.094624 5.968510 3.587812 4.884819 6.837136 21 22 23 24 25 21 H 0.000000 22 H 8.067546 0.000000 23 H 7.024374 1.739861 0.000000 24 H 7.880622 2.450268 3.112123 0.000000 25 H 6.542398 3.677177 3.763221 1.755203 0.000000 26 H 7.702197 4.143975 3.777983 2.469809 2.458620 27 H 6.116478 4.041674 3.065890 3.078549 2.524087 28 H 7.555590 2.977643 2.236316 2.526219 3.080322 29 H 6.228581 2.987534 2.802359 4.583187 4.784362 30 H 7.719933 4.072359 3.577260 6.272457 6.821198 31 H 6.709062 3.599204 2.409658 5.414534 5.771768 32 H 8.357908 3.075549 2.568722 5.349460 6.212736 33 H 9.225537 2.496847 3.466629 4.824976 5.967716 34 H 8.421247 2.507850 3.702222 4.233182 5.092989 35 H 9.686772 4.654218 5.531236 6.668619 7.495138 36 H 8.045434 4.551872 5.014389 6.390449 6.829771 37 H 8.976012 4.578984 4.907160 6.833834 7.556876 38 H 6.573678 3.693077 4.325134 2.862982 2.375037 39 H 6.533909 3.225698 3.867115 3.672852 3.649753 40 H 7.806672 2.445897 3.683901 2.428077 3.074888 26 27 28 29 30 26 H 0.000000 27 H 1.765668 0.000000 28 H 1.761838 1.770092 0.000000 29 H 5.977394 4.997592 4.829034 0.000000 30 H 7.338986 6.351730 5.779011 2.507543 0.000000 31 H 5.985074 4.828612 4.417187 2.475374 1.763392 32 H 6.249989 5.543484 4.569498 3.064918 1.769266 33 H 6.628053 6.350144 5.301833 3.055420 3.061823 34 H 6.369534 6.073673 5.387300 2.545495 3.823075 35 H 8.701399 8.244247 7.516633 3.756355 3.812451 36 H 8.233374 7.473208 7.094938 2.563528 3.149601 37 H 8.490671 7.771226 7.088674 3.145600 2.249725 38 H 4.706543 4.482408 4.772690 3.890244 6.290923 39 H 5.625784 5.087374 5.122833 2.446399 4.847814 40 H 4.791118 4.817381 4.442601 3.475174 5.509396 31 32 33 34 35 31 H 0.000000 32 H 1.770657 0.000000 33 H 3.765357 2.579131 0.000000 34 H 4.323697 3.776495 1.751053 0.000000 35 H 5.155609 4.411702 2.516008 2.459241 0.000000 36 H 4.324496 4.223242 3.083747 2.532382 1.767993 37 H 3.855855 3.254421 2.527157 3.077072 1.763247 38 H 5.798683 6.154706 5.191437 3.762162 5.983331 39 H 4.730955 5.037220 3.951064 2.419210 4.375972 40 H 5.277035 5.135203 3.720957 2.395424 4.788762 36 37 38 39 40 36 H 0.000000 37 H 1.767269 0.000000 38 H 5.259117 6.398077 0.000000 39 H 3.498529 4.727147 1.768231 0.000000 40 H 4.518762 5.360595 1.758136 1.772012 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.801071 -0.651639 1.259164 2 6 0 -1.610649 0.066213 1.384246 3 6 0 -0.806323 0.377271 0.277761 4 6 0 -1.266332 -0.074618 -0.973758 5 6 0 -2.449840 -0.792376 -1.118749 6 6 0 -3.228434 -1.086811 0.003568 7 8 0 -4.381059 -1.797873 -0.188922 8 6 0 0.480553 1.216150 0.413635 9 6 0 1.582248 0.736079 -0.576901 10 6 0 0.159133 2.723500 0.138807 11 6 0 -0.368433 3.108296 -1.246999 12 6 0 2.093804 -0.723714 -0.407322 13 6 0 2.180502 -1.427930 -1.771886 14 6 0 3.451100 -0.766820 0.330859 15 6 0 3.911738 -2.165708 0.755832 16 6 0 1.035831 1.156511 1.854579 17 1 0 -3.393617 -0.874509 2.144625 18 1 0 -1.316322 0.381757 2.378569 19 1 0 -0.689867 0.132198 -1.868398 20 1 0 -2.781387 -1.133495 -2.094117 21 1 0 -4.813880 -1.929994 0.664916 22 1 0 2.430280 1.429014 -0.485957 23 1 0 1.218293 0.866891 -1.600507 24 1 0 1.075343 3.296396 0.339178 25 1 0 -0.571410 3.045220 0.892217 26 1 0 -0.558169 4.186249 -1.285555 27 1 0 -1.308105 2.599689 -1.480503 28 1 0 0.346848 2.878264 -2.043309 29 1 0 1.362763 -1.275652 0.200007 30 1 0 2.522050 -2.463386 -1.679651 31 1 0 1.202907 -1.449550 -2.264072 32 1 0 2.878802 -0.905107 -2.437804 33 1 0 4.215126 -0.308521 -0.314071 34 1 0 3.394469 -0.132998 1.222776 35 1 0 4.848972 -2.113614 1.319996 36 1 0 3.165774 -2.648947 1.397876 37 1 0 4.084609 -2.823349 -0.101646 38 1 0 0.364046 1.645347 2.567352 39 1 0 1.195076 0.129492 2.195581 40 1 0 1.992907 1.685167 1.906845 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6598451 0.3264942 0.2783293 Standard basis: 6-31G(d,p) (6D, 7F) There are 360 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. 360 basis functions, 616 primitive gaussians, 360 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1146.3756927633 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 360 RedAO= T NBF= 360 NBsUse= 360 1.00D-06 NBFU= 360 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -661.314233629 A.U. after 10 cycles Convg = 0.9207D-08 -V/T = 2.0099 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146159 -0.000142914 -0.000006229 2 6 0.000166836 -0.000014534 -0.000071432 3 6 -0.000009866 -0.000058971 0.000175751 4 6 -0.000076165 -0.000183819 -0.000035917 5 6 -0.000139790 -0.000076568 -0.000015532 6 6 0.000076258 0.000398179 0.000012494 7 8 -0.000285678 -0.000132023 -0.000010405 8 6 0.000136172 0.000012393 -0.000021271 9 6 -0.000106956 0.000088548 -0.000058873 10 6 -0.000130079 -0.000045269 0.000085942 11 6 0.000010409 0.000065188 -0.000045951 12 6 0.000169682 0.000214527 -0.000032080 13 6 -0.000027983 -0.000077767 0.000094079 14 6 0.000025864 -0.000124742 0.000011589 15 6 -0.000055211 0.000036156 0.000060871 16 6 0.000158776 0.000025039 -0.000049915 17 1 0.000048627 0.000006862 0.000001736 18 1 0.000062995 0.000018999 -0.000015479 19 1 -0.000165489 -0.000202123 -0.000058731 20 1 -0.000074402 -0.000005149 -0.000004034 21 1 0.000186572 -0.000001119 -0.000005126 22 1 0.000010640 -0.000063125 0.000049281 23 1 -0.000175683 0.000284421 0.000047242 24 1 -0.000016795 -0.000073954 -0.000010052 25 1 0.000062181 0.000030377 -0.000038456 26 1 0.000035482 -0.000026633 0.000062848 27 1 -0.000034361 0.000115152 -0.000007236 28 1 -0.000102988 -0.000008992 -0.000033005 29 1 0.000091812 0.000037229 0.000007818 30 1 0.000070094 -0.000027560 -0.000067600 31 1 -0.000031332 0.000066001 0.000074520 32 1 -0.000113406 -0.000043559 -0.000010162 33 1 -0.000046071 -0.000103452 0.000004300 34 1 0.000049376 -0.000014459 0.000053064 35 1 0.000026501 -0.000068400 0.000007047 36 1 0.000052767 0.000063320 -0.000024715 37 1 -0.000073739 0.000037899 -0.000073788 38 1 0.000095487 0.000028019 0.000030417 39 1 0.000021169 0.000016129 -0.000031962 40 1 -0.000037863 -0.000049304 -0.000051049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398179 RMS 0.000093582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000874978 RMS 0.000115268 Search for a local minimum. Step number 4 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 6.86D-01 RLast= 1.11D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00228 0.00238 0.00276 0.00288 0.00307 Eigenvalues --- 0.00375 0.00434 0.00450 0.00571 0.01392 Eigenvalues --- 0.02103 0.02149 0.02160 0.02184 0.02189 Eigenvalues --- 0.02197 0.02203 0.02221 0.02233 0.03041 Eigenvalues --- 0.03079 0.03297 0.03424 0.04502 0.04677 Eigenvalues --- 0.04711 0.04752 0.04764 0.04892 0.05276 Eigenvalues --- 0.05380 0.05412 0.05422 0.05486 0.05535 Eigenvalues --- 0.05545 0.05563 0.05666 0.06010 0.08743 Eigenvalues --- 0.09051 0.09252 0.12492 0.12811 0.12836 Eigenvalues --- 0.14067 0.15302 0.15743 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.16229 0.16879 Eigenvalues --- 0.17231 0.21867 0.21967 0.22020 0.22975 Eigenvalues --- 0.23364 0.24615 0.24991 0.26751 0.27396 Eigenvalues --- 0.28100 0.28606 0.28724 0.29179 0.29626 Eigenvalues --- 0.29754 0.29998 0.32605 0.33850 0.33882 Eigenvalues --- 0.33893 0.33923 0.34067 0.34155 0.34278 Eigenvalues --- 0.34384 0.34391 0.34419 0.34420 0.34428 Eigenvalues --- 0.34431 0.34450 0.34486 0.34491 0.34503 Eigenvalues --- 0.34590 0.35138 0.35164 0.35524 0.35611 Eigenvalues --- 0.36334 0.42322 0.42896 0.45683 0.46048 Eigenvalues --- 0.46991 0.47576 0.50231 0.550061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.43744352D-05. Quartic linear search produced a step of -0.19892. Iteration 1 RMS(Cart)= 0.00955370 RMS(Int)= 0.00002325 Iteration 2 RMS(Cart)= 0.00004166 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63755 -0.00005 0.00008 -0.00032 -0.00025 2.63730 R2 2.63787 -0.00035 0.00013 -0.00084 -0.00071 2.63716 R3 2.05696 -0.00005 0.00004 -0.00018 -0.00015 2.05681 R4 2.65101 -0.00013 0.00015 -0.00059 -0.00044 2.65058 R5 2.04830 -0.00005 0.00000 -0.00011 -0.00010 2.04820 R6 2.66050 0.00006 0.00015 -0.00032 -0.00017 2.66033 R7 2.91424 0.00041 0.00035 -0.00005 0.00030 2.91454 R8 2.62997 0.00001 0.00008 -0.00024 -0.00015 2.62982 R9 2.04882 -0.00024 -0.00002 -0.00040 -0.00042 2.04840 R10 2.64055 -0.00027 0.00013 -0.00074 -0.00060 2.63994 R11 2.05070 -0.00006 0.00003 -0.00020 -0.00017 2.05054 R12 2.58499 0.00013 -0.00012 0.00021 0.00009 2.58508 R13 1.82613 -0.00017 0.00001 -0.00031 -0.00030 1.82583 R14 2.94298 0.00009 0.00007 -0.00016 -0.00010 2.94288 R15 2.95846 -0.00001 0.00011 -0.00050 -0.00038 2.95808 R16 2.92035 -0.00024 0.00025 -0.00124 -0.00098 2.91937 R17 2.94060 0.00008 0.00023 -0.00050 -0.00027 2.94033 R18 2.07663 -0.00007 0.00004 -0.00022 -0.00018 2.07644 R19 2.06780 -0.00026 0.00000 -0.00049 -0.00048 2.06732 R20 2.89495 -0.00009 0.00004 -0.00043 -0.00040 2.89456 R21 2.07681 -0.00008 0.00004 -0.00025 -0.00021 2.07660 R22 2.07425 -0.00004 0.00004 -0.00017 -0.00013 2.07411 R23 2.06963 -0.00007 0.00003 -0.00023 -0.00020 2.06944 R24 2.06680 -0.00011 0.00004 -0.00032 -0.00028 2.06652 R25 2.06893 -0.00010 0.00002 -0.00026 -0.00024 2.06869 R26 2.90642 -0.00005 0.00013 -0.00056 -0.00042 2.90599 R27 2.92085 -0.00009 0.00009 -0.00057 -0.00048 2.92037 R28 2.07690 -0.00008 0.00006 -0.00028 -0.00022 2.07667 R29 2.06779 -0.00006 0.00003 -0.00019 -0.00017 2.06762 R30 2.06872 -0.00010 -0.00001 -0.00020 -0.00021 2.06851 R31 2.07390 -0.00010 0.00002 -0.00027 -0.00025 2.07364 R32 2.89670 -0.00005 0.00005 -0.00037 -0.00032 2.89638 R33 2.07845 -0.00011 0.00004 -0.00032 -0.00028 2.07817 R34 2.07048 -0.00007 0.00011 -0.00036 -0.00026 2.07023 R35 2.06957 -0.00006 0.00002 -0.00019 -0.00017 2.06941 R36 2.07199 -0.00009 0.00003 -0.00026 -0.00023 2.07176 R37 2.06806 -0.00011 0.00002 -0.00029 -0.00026 2.06780 R38 2.06863 -0.00010 -0.00001 -0.00018 -0.00019 2.06844 R39 2.06699 -0.00004 0.00003 -0.00015 -0.00012 2.06687 R40 2.06854 -0.00005 0.00002 -0.00017 -0.00015 2.06839 A1 2.09679 0.00000 0.00008 -0.00025 -0.00017 2.09662 A2 2.09059 0.00002 -0.00004 0.00019 0.00015 2.09074 A3 2.09580 -0.00002 -0.00004 0.00006 0.00002 2.09582 A4 2.13219 0.00020 0.00011 0.00033 0.00044 2.13263 A5 2.05277 -0.00005 -0.00009 0.00011 0.00002 2.05279 A6 2.09822 -0.00015 -0.00002 -0.00043 -0.00046 2.09776 A7 2.02933 -0.00029 -0.00021 -0.00028 -0.00049 2.02884 A8 2.12888 -0.00059 -0.00004 -0.00144 -0.00148 2.12740 A9 2.12419 0.00087 0.00022 0.00169 0.00191 2.12610 A10 2.13649 0.00006 0.00010 0.00001 0.00011 2.13660 A11 2.09275 0.00007 0.00002 0.00024 0.00026 2.09301 A12 2.05394 -0.00013 -0.00012 -0.00025 -0.00037 2.05357 A13 2.09305 0.00005 0.00009 -0.00006 0.00003 2.09308 A14 2.11247 0.00002 -0.00001 0.00015 0.00013 2.11260 A15 2.07766 -0.00007 -0.00008 -0.00008 -0.00016 2.07750 A16 2.07851 -0.00001 -0.00018 0.00026 0.00008 2.07859 A17 2.14909 -0.00007 0.00005 -0.00023 -0.00018 2.14891 A18 2.05558 0.00008 0.00013 -0.00003 0.00010 2.05568 A19 1.90090 0.00013 0.00041 -0.00033 0.00009 1.90098 A20 1.94614 0.00034 0.00020 0.00240 0.00260 1.94874 A21 1.91448 -0.00001 -0.00019 0.00101 0.00082 1.91529 A22 1.94013 -0.00015 0.00018 -0.00163 -0.00145 1.93868 A23 1.90751 -0.00003 0.00001 0.00040 0.00040 1.90791 A24 1.90389 -0.00017 -0.00042 -0.00051 -0.00093 1.90296 A25 1.84898 0.00000 0.00023 -0.00187 -0.00164 1.84734 A26 2.04028 0.00006 -0.00010 0.00046 0.00036 2.04064 A27 1.87434 -0.00004 -0.00034 0.00028 -0.00006 1.87428 A28 1.89952 0.00005 0.00044 -0.00012 0.00032 1.89984 A29 1.90586 -0.00002 0.00003 -0.00043 -0.00040 1.90547 A30 1.90015 -0.00002 0.00022 -0.00006 0.00016 1.90032 A31 1.83249 -0.00005 -0.00028 -0.00021 -0.00049 1.83200 A32 2.06162 0.00013 -0.00010 0.00056 0.00046 2.06208 A33 1.87417 -0.00004 0.00013 -0.00058 -0.00045 1.87372 A34 1.87377 0.00002 0.00003 0.00043 0.00045 1.87422 A35 1.89768 -0.00006 0.00008 -0.00059 -0.00051 1.89717 A36 1.89451 -0.00006 -0.00003 0.00011 0.00008 1.89459 A37 1.85139 0.00001 -0.00012 0.00003 -0.00008 1.85131 A38 1.91637 0.00006 0.00019 -0.00015 0.00004 1.91641 A39 1.95218 -0.00001 0.00001 -0.00007 -0.00006 1.95212 A40 1.96080 -0.00005 0.00003 -0.00026 -0.00023 1.96056 A41 1.87690 -0.00002 -0.00007 0.00009 0.00002 1.87693 A42 1.86960 -0.00001 -0.00007 0.00005 -0.00001 1.86959 A43 1.88423 0.00003 -0.00011 0.00036 0.00026 1.88448 A44 1.92984 0.00007 0.00033 -0.00015 0.00018 1.93002 A45 1.94646 -0.00001 -0.00010 0.00039 0.00029 1.94675 A46 1.88880 -0.00002 -0.00004 -0.00017 -0.00021 1.88859 A47 1.94063 -0.00001 0.00018 -0.00021 -0.00003 1.94059 A48 1.87321 -0.00004 -0.00012 -0.00018 -0.00030 1.87292 A49 1.88198 0.00000 -0.00027 0.00031 0.00004 1.88202 A50 1.95637 0.00012 0.00017 0.00019 0.00036 1.95673 A51 1.93649 0.00001 0.00015 -0.00027 -0.00012 1.93638 A52 1.93488 -0.00011 -0.00003 -0.00041 -0.00045 1.93443 A53 1.87334 -0.00006 -0.00015 0.00009 -0.00005 1.87329 A54 1.87900 0.00000 -0.00009 0.00023 0.00014 1.87914 A55 1.88054 0.00004 -0.00006 0.00019 0.00013 1.88067 A56 2.00617 0.00013 0.00018 -0.00002 0.00017 2.00633 A57 1.89477 -0.00006 -0.00007 -0.00008 -0.00015 1.89462 A58 1.90420 -0.00001 -0.00006 0.00015 0.00009 1.90429 A59 1.91143 -0.00001 0.00005 -0.00007 -0.00001 1.91142 A60 1.89417 -0.00007 0.00000 -0.00023 -0.00022 1.89395 A61 1.84647 0.00002 -0.00014 0.00027 0.00013 1.84660 A62 1.93540 0.00006 0.00013 0.00001 0.00013 1.93553 A63 1.93918 -0.00003 0.00004 -0.00019 -0.00015 1.93903 A64 1.95913 -0.00004 0.00006 -0.00033 -0.00027 1.95887 A65 1.87711 -0.00001 -0.00008 0.00016 0.00008 1.87720 A66 1.87238 -0.00001 -0.00009 0.00014 0.00005 1.87243 A67 1.87699 0.00003 -0.00008 0.00024 0.00017 1.87716 A68 1.94914 -0.00006 0.00015 -0.00061 -0.00047 1.94868 A69 1.95977 0.00001 0.00017 -0.00024 -0.00007 1.95969 A70 1.91776 0.00003 0.00007 -0.00006 0.00001 1.91778 A71 1.88141 0.00003 -0.00007 0.00030 0.00023 1.88164 A72 1.86483 -0.00002 -0.00020 0.00016 -0.00004 1.86479 A73 1.88735 0.00001 -0.00015 0.00051 0.00036 1.88771 D1 0.00044 -0.00001 -0.00016 -0.00025 -0.00041 0.00002 D2 -3.13878 0.00000 -0.00009 -0.00016 -0.00026 -3.13904 D3 3.13798 -0.00001 -0.00013 -0.00021 -0.00034 3.13764 D4 -0.00124 0.00000 -0.00007 -0.00012 -0.00019 -0.00142 D5 -0.00100 -0.00001 -0.00011 -0.00017 -0.00027 -0.00127 D6 3.13746 0.00000 0.00001 0.00007 0.00008 3.13754 D7 -3.13853 -0.00001 -0.00013 -0.00021 -0.00034 -3.13888 D8 -0.00008 0.00000 -0.00001 0.00002 0.00001 -0.00007 D9 0.00085 0.00003 0.00037 0.00061 0.00099 0.00184 D10 3.10054 0.00001 -0.00029 -0.00011 -0.00040 3.10013 D11 3.14001 0.00002 0.00030 0.00052 0.00083 3.14084 D12 -0.04349 0.00000 -0.00036 -0.00020 -0.00056 -0.04405 D13 -0.00163 -0.00003 -0.00034 -0.00059 -0.00093 -0.00257 D14 -3.14037 -0.00005 -0.00055 -0.00063 -0.00118 -3.14155 D15 -3.10144 0.00003 0.00033 0.00021 0.00055 -3.10090 D16 0.04301 0.00001 0.00012 0.00017 0.00030 0.04331 D17 2.52696 -0.00008 -0.00265 0.00062 -0.00203 2.52493 D18 -1.64072 0.00010 -0.00264 0.00339 0.00075 -1.63997 D19 0.39829 0.00000 -0.00237 0.00074 -0.00163 0.39666 D20 -0.65881 -0.00014 -0.00337 -0.00019 -0.00356 -0.66237 D21 1.45670 0.00004 -0.00335 0.00257 -0.00078 1.45592 D22 -2.78747 -0.00006 -0.00308 -0.00008 -0.00316 -2.79063 D23 0.00112 0.00001 0.00009 0.00021 0.00030 0.00142 D24 -3.13717 0.00000 0.00004 0.00015 0.00019 -3.13698 D25 3.13991 0.00003 0.00029 0.00025 0.00054 3.14045 D26 0.00163 0.00002 0.00024 0.00019 0.00043 0.00206 D27 0.00024 0.00001 0.00014 0.00019 0.00033 0.00057 D28 -3.13838 0.00000 0.00003 -0.00003 -0.00001 -3.13838 D29 3.13859 0.00002 0.00019 0.00024 0.00044 3.13903 D30 -0.00003 0.00001 0.00008 0.00002 0.00010 0.00007 D31 0.00070 -0.00001 -0.00008 -0.00007 -0.00015 0.00054 D32 3.13919 0.00001 0.00004 0.00016 0.00020 3.13938 D33 -1.07841 0.00012 0.00526 0.00507 0.01033 -1.06808 D34 3.05724 0.00013 0.00556 0.00509 0.01065 3.06789 D35 1.08224 0.00018 0.00585 0.00525 0.01109 1.09333 D36 3.08521 -0.00007 0.00536 0.00197 0.00733 3.09253 D37 0.93767 -0.00006 0.00566 0.00199 0.00765 0.94532 D38 -1.03733 -0.00001 0.00595 0.00215 0.00809 -1.02923 D39 1.07104 0.00004 0.00532 0.00427 0.00958 1.08063 D40 -1.07649 0.00005 0.00562 0.00428 0.00990 -1.06659 D41 -3.05149 0.00010 0.00591 0.00444 0.01035 -3.04114 D42 -1.08289 -0.00024 0.00058 -0.01229 -0.01171 -1.09460 D43 3.04859 -0.00022 0.00044 -0.01142 -0.01098 3.03760 D44 1.06423 -0.00022 0.00049 -0.01138 -0.01089 1.05334 D45 1.05573 0.00015 0.00071 -0.00840 -0.00769 1.04804 D46 -1.09598 0.00018 0.00057 -0.00753 -0.00696 -1.10294 D47 -3.08034 0.00018 0.00062 -0.00749 -0.00687 -3.08721 D48 3.10480 -0.00005 0.00034 -0.00981 -0.00947 3.09533 D49 0.95309 -0.00003 0.00020 -0.00893 -0.00874 0.94435 D50 -1.03127 -0.00003 0.00025 -0.00890 -0.00865 -1.03992 D51 -1.16114 0.00010 0.00060 0.00178 0.00238 -1.15876 D52 0.95461 0.00010 0.00074 0.00155 0.00230 0.95690 D53 3.05587 0.00014 0.00071 0.00200 0.00271 3.05858 D54 2.96901 -0.00011 0.00053 0.00019 0.00071 2.96972 D55 -1.19843 -0.00011 0.00067 -0.00004 0.00063 -1.19780 D56 0.90283 -0.00008 0.00064 0.00041 0.00104 0.90388 D57 0.91753 0.00000 0.00061 0.00098 0.00159 0.91912 D58 3.03327 0.00001 0.00075 0.00075 0.00150 3.03478 D59 -1.14865 0.00004 0.00072 0.00120 0.00192 -1.14673 D60 2.34939 0.00004 0.00414 -0.00533 -0.00119 2.34820 D61 -1.76494 0.00006 0.00454 -0.00543 -0.00089 -1.76583 D62 0.30234 0.00005 0.00412 -0.00493 -0.00081 0.30153 D63 -1.80257 0.00001 0.00363 -0.00496 -0.00133 -1.80390 D64 0.36628 0.00004 0.00403 -0.00507 -0.00103 0.36525 D65 2.43356 0.00003 0.00362 -0.00457 -0.00095 2.43261 D66 0.18906 -0.00006 0.00344 -0.00547 -0.00203 0.18703 D67 2.35792 -0.00003 0.00384 -0.00558 -0.00174 2.35618 D68 -1.85799 -0.00004 0.00342 -0.00508 -0.00165 -1.85964 D69 3.12942 0.00003 -0.00026 0.00153 0.00127 3.13069 D70 1.04717 0.00003 -0.00031 0.00156 0.00125 1.04843 D71 -1.07516 0.00003 -0.00020 0.00133 0.00113 -1.07403 D72 -1.01387 0.00002 -0.00009 0.00066 0.00057 -1.01330 D73 -3.09612 0.00001 -0.00014 0.00069 0.00055 -3.09557 D74 1.06473 0.00001 -0.00003 0.00046 0.00043 1.06516 D75 0.99277 -0.00003 -0.00020 0.00045 0.00025 0.99302 D76 -1.08948 -0.00004 -0.00025 0.00048 0.00023 -1.08925 D77 3.07137 -0.00004 -0.00014 0.00025 0.00011 3.07149 D78 -3.12467 0.00001 -0.00018 0.00044 0.00027 -3.12441 D79 -1.03056 0.00002 -0.00015 0.00051 0.00036 -1.03021 D80 1.05831 0.00000 -0.00015 0.00030 0.00015 1.05846 D81 0.98632 -0.00002 -0.00042 0.00020 -0.00021 0.98610 D82 3.08043 -0.00001 -0.00039 0.00027 -0.00012 3.08031 D83 -1.11388 -0.00003 -0.00039 0.00007 -0.00033 -1.11421 D84 -1.06805 0.00000 -0.00011 0.00005 -0.00006 -1.06811 D85 1.02606 0.00002 -0.00009 0.00012 0.00003 1.02609 D86 3.11493 0.00000 -0.00009 -0.00009 -0.00018 3.11475 D87 2.96513 -0.00005 0.00062 -0.00402 -0.00339 2.96174 D88 -1.17102 -0.00003 0.00077 -0.00418 -0.00341 -1.17443 D89 0.83340 -0.00004 0.00054 -0.00382 -0.00329 0.83011 D90 -1.15528 0.00002 0.00111 -0.00408 -0.00297 -1.15825 D91 0.99176 0.00004 0.00126 -0.00425 -0.00299 0.98877 D92 2.99618 0.00003 0.00103 -0.00389 -0.00286 2.99331 D93 0.89377 -0.00003 0.00090 -0.00422 -0.00333 0.89044 D94 3.04081 -0.00001 0.00104 -0.00439 -0.00335 3.03746 D95 -1.23796 -0.00002 0.00081 -0.00403 -0.00322 -1.24118 D96 -3.08621 -0.00001 0.00010 -0.00005 0.00005 -3.08617 D97 -0.99954 0.00000 0.00012 0.00003 0.00014 -0.99940 D98 1.10298 -0.00001 0.00009 -0.00002 0.00007 1.10305 D99 1.05887 -0.00001 0.00001 0.00012 0.00014 1.05901 D100 -3.13764 0.00000 0.00003 0.00020 0.00023 -3.13741 D101 -1.03512 -0.00001 0.00000 0.00016 0.00016 -1.03496 D102 -0.94908 0.00001 0.00015 -0.00004 0.00011 -0.94897 D103 1.13759 0.00002 0.00016 0.00004 0.00020 1.13780 D104 -3.04307 0.00001 0.00013 -0.00001 0.00013 -3.04294 Item Value Threshold Converged? Maximum Force 0.000875 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.034862 0.001800 NO RMS Displacement 0.009552 0.001200 NO Predicted change in Energy=-9.189743D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013894 -0.019003 -0.017322 2 6 0 -0.011376 1.376592 -0.015448 3 6 0 1.176941 2.121670 -0.004565 4 6 0 2.375087 1.382571 0.002107 5 6 0 2.393298 -0.008949 0.001238 6 6 0 1.191803 -0.721639 -0.008188 7 8 0 1.260803 -2.087861 -0.004778 8 6 0 1.172710 3.663089 -0.056829 9 6 0 2.325999 4.270147 0.795581 10 6 0 1.317631 4.142158 -1.540002 11 6 0 2.601274 3.781235 -2.293794 12 6 0 2.313382 3.960294 2.320319 13 6 0 3.716887 3.555981 2.801448 14 6 0 1.764756 5.152060 3.136986 15 6 0 1.484775 4.850021 4.613315 16 6 0 -0.174665 4.232170 0.440495 17 1 0 -0.959438 -0.558055 -0.022179 18 1 0 -0.970832 1.880752 -0.020338 19 1 0 3.328465 1.898307 0.010645 20 1 0 3.330178 -0.556307 0.010766 21 1 0 0.363791 -2.446832 -0.010151 22 1 0 2.305164 5.358845 0.648350 23 1 0 3.283356 3.946666 0.376518 24 1 0 1.201953 5.234934 -1.544313 25 1 0 0.460918 3.743707 -2.098522 26 1 0 2.553639 4.171784 -3.315774 27 1 0 2.743226 2.699006 -2.360840 28 1 0 3.493033 4.210547 -1.826002 29 1 0 1.649299 3.101456 2.490710 30 1 0 3.733007 3.315482 3.868707 31 1 0 4.076008 2.673325 2.262827 32 1 0 4.436280 4.367072 2.631950 33 1 0 2.477799 5.985872 3.061387 34 1 0 0.838549 5.508583 2.673102 35 1 0 1.047336 5.720219 5.113923 36 1 0 0.778551 4.018132 4.718895 37 1 0 2.393681 4.582827 5.160891 38 1 0 -0.996544 3.971982 -0.233968 39 1 0 -0.434312 3.870246 1.439425 40 1 0 -0.126919 5.325116 0.475424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395599 0.000000 3 C 2.449640 1.402625 0.000000 4 C 2.769842 2.386535 1.407788 0.000000 5 C 2.407285 2.775331 2.453385 1.391640 0.000000 6 C 1.395524 2.418733 2.843350 2.414118 1.396998 7 O 2.430058 3.690663 4.210367 3.644939 2.367373 8 C 3.868772 2.575235 1.542310 2.578749 3.870022 9 C 4.953052 3.807065 2.564472 2.995013 4.352720 10 C 4.626746 3.426205 2.541600 3.333411 4.556772 11 C 5.144244 4.218899 3.165983 3.328049 4.435755 12 C 5.168713 4.187580 3.174448 3.467358 4.597762 13 C 5.885976 5.156024 4.047503 3.789518 4.722478 14 C 6.312936 5.229402 4.404331 4.940548 6.071573 15 C 6.884491 5.977342 5.372474 5.837731 6.760641 16 C 4.278775 2.896354 2.545412 3.848848 4.977396 17 H 1.088417 2.154467 3.427150 3.858196 3.397485 18 H 2.127160 1.083862 2.161301 3.382878 3.858602 19 H 3.853340 3.380445 2.163141 1.083968 2.124206 20 H 3.387079 3.860411 3.436310 2.161371 1.085097 21 H 2.457041 3.841791 4.640308 4.325482 3.172113 22 H 5.894269 4.654602 3.489769 4.029054 5.407379 23 H 5.172379 4.196924 2.812972 2.745854 4.071846 24 H 5.604805 4.323933 3.473307 4.313740 5.595207 25 H 4.326064 3.188337 2.743784 3.694814 4.714395 26 H 5.919012 5.028374 4.130662 4.338193 5.339177 27 H 4.525634 3.851945 2.887663 2.729843 3.610386 28 H 5.784372 4.856984 3.611831 3.548131 4.727830 29 H 4.335171 3.466096 2.722040 3.110383 4.052855 30 H 6.345021 5.732919 4.791752 4.531080 5.272948 31 H 5.401390 4.855797 3.721556 3.109668 3.891130 32 H 6.786778 5.977736 4.755663 4.480160 5.499453 33 H 7.193435 6.075225 5.101406 5.528121 6.731235 34 H 6.206388 5.002401 4.330772 5.149674 6.324497 35 H 7.771394 6.804293 6.258216 6.834382 7.795802 36 H 6.273610 5.478660 5.105522 5.634110 6.409452 37 H 7.333972 6.546657 5.849759 6.070835 6.906984 38 H 4.115884 2.784664 2.863620 4.257779 5.233944 39 H 4.174341 2.917848 2.781863 4.018350 5.011179 40 H 5.367978 3.980596 3.491776 4.693370 5.918496 6 7 8 9 10 6 C 0.000000 7 O 1.367967 0.000000 8 C 4.385039 5.751860 0.000000 9 C 5.181734 6.496113 1.557305 0.000000 10 C 5.100863 6.416641 1.565347 2.547181 0.000000 11 C 5.242755 6.440710 2.656834 3.139912 1.531733 12 C 5.347933 6.564616 2.653356 1.555955 3.990823 13 C 5.706850 6.764630 3.828062 2.543247 4.994819 14 C 6.687356 7.908294 3.573236 2.564165 4.805626 15 C 7.244827 8.337335 4.828710 3.952089 6.196154 16 C 5.158369 6.496277 1.544864 2.526034 2.481415 17 H 2.157497 2.696308 4.729198 5.896979 5.438826 18 H 3.383722 4.553056 2.787979 4.152593 3.558145 19 H 3.380798 4.490545 2.786806 2.691968 3.388632 20 H 2.144841 2.574532 4.739466 4.991890 5.341423 21 H 1.913609 0.966188 6.163413 7.043953 6.831182 22 H 6.216342 7.547894 2.157619 1.098807 2.691548 23 H 5.129879 6.375862 2.173254 1.093977 2.752333 24 H 6.151466 7.483111 2.164292 2.769368 1.098890 25 H 4.984276 6.247461 2.163714 3.483031 1.097573 26 H 6.061378 7.198421 3.575815 4.118827 2.163783 27 H 4.432008 5.537391 2.950329 3.550431 2.188329 28 H 5.738167 6.926013 2.968768 2.870230 2.195187 29 H 4.590191 5.771257 2.651891 2.167308 4.176087 30 H 6.147062 7.093081 4.699551 3.512144 5.980933 31 H 5.000193 5.977985 3.845722 2.786608 4.922156 32 H 6.587256 7.661733 4.286725 2.799095 5.213611 33 H 7.487775 8.721674 4.101445 2.846161 5.090977 34 H 6.791890 8.065687 3.312105 2.696538 4.454984 35 H 8.231308 9.338778 5.566344 4.731360 6.843833 36 H 6.706826 7.734908 4.805097 4.224985 6.283293 37 H 7.503415 8.512674 5.437030 4.377018 6.801032 38 H 5.183620 6.470691 2.198285 3.491156 2.662723 39 H 5.081854 6.360674 2.205496 2.862477 3.467020 40 H 6.207749 7.557022 2.175928 2.689287 2.747372 11 12 13 14 15 11 C 0.000000 12 C 4.626552 0.000000 13 C 5.220807 1.537784 0.000000 14 C 5.663241 1.545394 2.543790 0.000000 15 C 7.077926 2.595387 3.152733 1.532699 0.000000 16 C 3.922438 3.130181 4.601685 3.446537 4.532980 17 H 6.055439 6.050961 6.838580 7.071561 7.530556 18 H 4.641161 4.537536 5.722201 5.305996 6.026384 19 H 3.063440 3.258341 3.269150 4.775575 5.770303 20 H 4.965539 5.173741 4.984814 6.693972 7.336032 21 H 7.000727 7.091069 7.428466 8.343281 8.710747 22 H 3.351529 2.179792 3.143106 2.555017 4.080796 23 H 2.761009 2.172418 2.494167 3.373323 4.690565 24 H 2.152454 4.218455 5.294281 4.715738 6.176126 25 H 2.149573 4.796321 5.886110 5.576200 6.879025 26 H 1.095098 5.645174 6.257217 6.574298 8.029504 27 H 1.093557 4.867121 5.322748 6.099260 7.406039 28 H 1.094702 4.318123 4.678874 5.338974 6.775459 29 H 4.925428 1.098928 2.139643 2.153132 2.754995 30 H 6.282847 2.197413 1.094139 2.789703 2.822021 31 H 4.915802 2.183219 1.094606 3.500024 4.120351 32 H 5.288990 2.183867 1.097325 2.829895 3.587538 33 H 5.792550 2.163141 2.739940 1.099721 2.164425 34 H 5.546259 2.167207 3.480511 1.095517 2.148427 35 H 7.813364 3.536160 4.142218 2.178480 1.095082 36 H 7.249568 2.848195 3.538927 2.181932 1.096329 37 H 7.500532 2.909097 2.893485 2.194485 1.094232 38 H 4.150128 4.180925 5.621676 4.514498 5.515800 39 H 4.812445 2.886851 4.380220 3.059520 3.836200 40 H 4.182723 3.349842 4.828568 3.269908 4.466029 16 17 18 19 20 16 C 0.000000 17 H 4.876083 0.000000 18 H 2.524958 2.438834 0.000000 19 H 4.231266 4.941751 4.299445 0.000000 20 H 5.949631 4.289743 4.943573 2.454614 0.000000 21 H 6.715808 2.306200 4.528720 5.260224 3.517666 22 H 2.731694 6.790946 4.824565 3.664579 6.037069 23 H 3.470376 6.201029 4.745904 2.081267 4.518045 24 H 2.615354 6.367670 4.277152 4.251238 6.362868 25 H 2.662550 4.983349 3.136775 4.009603 5.583178 26 H 4.642935 6.749878 5.341406 4.102940 5.832986 27 H 4.325756 5.457793 4.465615 2.570518 4.070146 28 H 4.311553 6.768888 5.349248 2.957501 5.111080 29 H 2.967952 5.148994 3.828912 3.227677 4.728077 30 H 5.278527 7.222349 6.269707 4.129974 5.480578 31 H 4.880483 6.404591 5.595678 2.496358 4.007314 32 H 5.107003 7.772712 6.515618 3.767400 5.686276 33 H 4.120693 8.009117 6.184019 5.170962 7.268627 34 H 2.764121 6.877601 4.867200 5.130542 7.076662 35 H 5.054553 8.356040 6.721246 6.771560 8.405258 36 H 4.388523 6.814681 5.485350 5.758762 7.042923 37 H 5.385304 8.033448 6.742870 5.882645 7.335633 38 H 1.094570 4.535137 2.102271 4.802674 6.267841 39 H 1.093740 4.692749 2.525242 4.482014 5.983881 40 H 1.094546 5.962583 3.580728 4.888632 6.838023 21 22 23 24 25 21 H 0.000000 22 H 8.070387 0.000000 23 H 7.039189 1.739254 0.000000 24 H 7.878178 2.457682 3.111505 0.000000 25 H 6.534027 3.681742 3.759411 1.755004 0.000000 26 H 7.715481 4.145495 3.770435 2.468889 2.458543 27 H 6.137353 4.040033 3.056391 3.077851 2.523717 28 H 7.576950 2.975238 2.228159 2.525423 3.079924 29 H 6.220156 2.986680 2.802558 4.586203 4.783910 30 H 7.720195 4.072440 3.577144 6.276250 6.818927 31 H 6.720342 3.599229 2.409950 5.414457 5.765065 32 H 8.366310 3.075702 2.567674 5.353058 6.210432 33 H 9.220296 2.499142 3.466382 4.837785 5.976602 34 H 8.409154 2.504597 3.700131 4.241879 5.101548 35 H 9.665614 4.653393 5.530668 6.677688 7.501324 36 H 8.020702 4.549439 5.013521 6.394345 6.830328 37 H 8.959700 4.579637 4.907795 6.841434 7.559020 38 H 6.565195 3.688245 4.323295 2.854023 2.377576 39 H 6.530215 3.216591 3.867385 3.666392 3.651646 40 H 7.802548 2.438456 3.679658 2.419375 3.077597 26 27 28 29 30 26 H 0.000000 27 H 1.765479 0.000000 28 H 1.761642 1.770033 0.000000 29 H 5.973164 4.989608 4.823219 0.000000 30 H 7.330820 6.337741 5.769613 2.507294 0.000000 31 H 5.973590 4.811992 4.406976 2.474701 1.763197 32 H 6.241626 5.529632 4.559337 3.064147 1.769180 33 H 6.630599 6.346218 5.298023 3.054822 3.059133 34 H 6.371436 6.071416 5.382669 2.546535 3.823225 35 H 8.702091 8.238681 7.511532 3.755199 3.813942 36 H 8.229851 7.464763 7.088096 2.561894 3.153624 37 H 8.488132 7.761920 7.082644 3.142997 2.251599 38 H 4.705449 4.486640 4.769465 3.896430 6.295362 39 H 5.624117 5.090243 5.118873 2.457167 4.855484 40 H 4.784218 4.814414 4.432029 3.487261 5.518335 31 32 33 34 35 31 H 0.000000 32 H 1.770544 0.000000 33 H 3.763633 2.576931 0.000000 34 H 4.322980 3.774706 1.750917 0.000000 35 H 5.156081 4.413178 2.515890 2.458859 0.000000 36 H 4.325967 4.225645 3.083306 2.531859 1.767878 37 H 3.856837 3.257960 2.526565 3.076452 1.763097 38 H 5.800973 6.155092 5.194822 3.765603 5.986127 39 H 4.738523 5.039010 3.948040 2.413769 4.372598 40 H 5.281231 5.137240 3.729391 2.407400 4.801110 36 37 38 39 40 36 H 0.000000 37 H 1.767168 0.000000 38 H 5.261553 6.400879 0.000000 39 H 3.499690 4.728068 1.768247 0.000000 40 H 4.531570 5.371966 1.757969 1.772127 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.800411 -0.653123 1.255678 2 6 0 -1.609880 0.064086 1.381950 3 6 0 -0.805334 0.377232 0.276507 4 6 0 -1.266277 -0.071103 -0.975848 5 6 0 -2.449964 -0.788144 -1.122132 6 6 0 -3.227996 -1.085170 -0.000505 7 8 0 -4.380950 -1.795461 -0.194198 8 6 0 0.481198 1.216228 0.416651 9 6 0 1.588064 0.740120 -0.569942 10 6 0 0.160799 2.724453 0.146627 11 6 0 -0.349929 3.117130 -1.243038 12 6 0 2.091914 -0.723327 -0.410402 13 6 0 2.184109 -1.415720 -1.780392 14 6 0 3.443899 -0.779746 0.336052 15 6 0 3.893041 -2.183944 0.755177 16 6 0 1.031046 1.153495 1.858988 17 1 0 -3.392817 -0.877827 2.140672 18 1 0 -1.315268 0.377540 2.376789 19 1 0 -0.690799 0.138037 -1.870316 20 1 0 -2.782165 -1.126653 -2.098088 21 1 0 -4.813460 -1.929463 0.659322 22 1 0 2.438588 1.428003 -0.466012 23 1 0 1.233129 0.882561 -1.594890 24 1 0 1.073837 3.297061 0.361198 25 1 0 -0.578994 3.041274 0.892949 26 1 0 -0.539564 4.195128 -1.277650 27 1 0 -1.286369 2.609647 -1.490843 28 1 0 0.375207 2.892019 -2.031629 29 1 0 1.354343 -1.277238 0.186937 30 1 0 2.520109 -2.453531 -1.695574 31 1 0 1.209697 -1.428156 -2.278919 32 1 0 2.889084 -0.890027 -2.436731 33 1 0 4.214754 -0.322354 -0.301100 34 1 0 3.385615 -0.151376 1.231546 35 1 0 4.826831 -2.141360 1.325640 36 1 0 3.139899 -2.666346 1.389214 37 1 0 4.067299 -2.837004 -0.105339 38 1 0 0.355360 1.638937 2.570239 39 1 0 1.190994 0.125833 2.197504 40 1 0 1.986611 1.684178 1.916457 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6580148 0.3270103 0.2785471 Standard basis: 6-31G(d,p) (6D, 7F) There are 360 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. 360 basis functions, 616 primitive gaussians, 360 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1146.3986218625 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 360 RedAO= T NBF= 360 NBsUse= 360 1.00D-06 NBFU= 360 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -661.314240561 A.U. after 9 cycles Convg = 0.6956D-08 -V/T = 2.0098 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034084 -0.000048554 -0.000008376 2 6 -0.000090871 -0.000061030 -0.000017270 3 6 0.000138341 0.000059972 -0.000045155 4 6 -0.000004181 0.000036252 -0.000037927 5 6 0.000025816 -0.000025976 -0.000008150 6 6 0.000078594 0.000067727 -0.000007595 7 8 -0.000103051 -0.000075158 -0.000001942 8 6 -0.000001303 0.000073487 -0.000007626 9 6 -0.000016418 -0.000126045 -0.000053373 10 6 0.000008100 0.000012664 0.000006566 11 6 0.000024953 0.000001382 -0.000035832 12 6 0.000050362 0.000103830 -0.000019012 13 6 0.000004340 -0.000063062 0.000062040 14 6 -0.000009433 -0.000078858 0.000008050 15 6 -0.000028848 0.000028228 0.000034316 16 6 -0.000048037 0.000115863 0.000102541 17 1 -0.000005611 -0.000002356 -0.000004124 18 1 0.000042210 -0.000074231 -0.000001845 19 1 0.000009244 0.000045347 -0.000009943 20 1 -0.000006709 -0.000009405 -0.000004645 21 1 0.000041061 -0.000050775 -0.000006299 22 1 -0.000001367 -0.000013469 -0.000038116 23 1 0.000014571 0.000001775 0.000004650 24 1 0.000007816 0.000004398 -0.000024205 25 1 -0.000001719 0.000029178 -0.000004804 26 1 0.000029007 -0.000033198 -0.000007893 27 1 -0.000012227 -0.000032401 0.000021780 28 1 -0.000039836 0.000000058 -0.000041051 29 1 -0.000009012 0.000019870 0.000030403 30 1 0.000032297 -0.000015852 -0.000001423 31 1 0.000016779 0.000008900 0.000043555 32 1 -0.000015372 -0.000005962 -0.000003213 33 1 -0.000014181 -0.000002371 -0.000014187 34 1 -0.000032675 0.000026046 -0.000020976 35 1 0.000008898 -0.000020304 0.000031038 36 1 0.000009374 0.000006771 0.000001178 37 1 -0.000005740 -0.000002607 0.000003385 38 1 0.000011015 0.000090509 0.000034667 39 1 -0.000041555 0.000015930 0.000016142 40 1 -0.000030548 -0.000006576 0.000024673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138341 RMS 0.000041103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000355412 RMS 0.000062268 Search for a local minimum. Step number 5 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 7.54D-01 RLast= 4.24D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00223 0.00268 0.00281 0.00293 0.00358 Eigenvalues --- 0.00377 0.00434 0.00462 0.00582 0.01385 Eigenvalues --- 0.02104 0.02148 0.02159 0.02184 0.02189 Eigenvalues --- 0.02197 0.02203 0.02221 0.02233 0.03042 Eigenvalues --- 0.03131 0.03296 0.03481 0.04506 0.04679 Eigenvalues --- 0.04702 0.04751 0.04801 0.04904 0.05279 Eigenvalues --- 0.05380 0.05411 0.05425 0.05464 0.05538 Eigenvalues --- 0.05560 0.05562 0.05666 0.06162 0.08743 Eigenvalues --- 0.09059 0.09249 0.12494 0.12784 0.12833 Eigenvalues --- 0.14908 0.15469 0.15811 0.15934 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16127 0.16305 0.16871 Eigenvalues --- 0.17464 0.21868 0.21977 0.22018 0.22821 Eigenvalues --- 0.23361 0.24966 0.24996 0.27387 0.28080 Eigenvalues --- 0.28181 0.28608 0.29072 0.29252 0.29716 Eigenvalues --- 0.29976 0.31219 0.32496 0.33780 0.33849 Eigenvalues --- 0.33884 0.33914 0.34045 0.34136 0.34249 Eigenvalues --- 0.34355 0.34391 0.34419 0.34423 0.34428 Eigenvalues --- 0.34438 0.34469 0.34487 0.34491 0.34503 Eigenvalues --- 0.34576 0.35127 0.35202 0.35508 0.35667 Eigenvalues --- 0.36360 0.42451 0.42567 0.44772 0.46116 Eigenvalues --- 0.46988 0.47750 0.49528 0.548541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.38979361D-06. Quartic linear search produced a step of -0.24215. Iteration 1 RMS(Cart)= 0.00610497 RMS(Int)= 0.00000653 Iteration 2 RMS(Cart)= 0.00001482 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00008 0.00006 -0.00001 0.00005 2.63735 R2 2.63716 0.00003 0.00017 -0.00029 -0.00012 2.63704 R3 2.05681 0.00001 0.00004 -0.00006 -0.00003 2.05679 R4 2.65058 0.00017 0.00011 0.00003 0.00013 2.65071 R5 2.04820 -0.00007 0.00002 -0.00018 -0.00015 2.04805 R6 2.66033 0.00002 0.00004 -0.00006 -0.00002 2.66031 R7 2.91454 0.00015 -0.00007 0.00043 0.00036 2.91490 R8 2.62982 0.00007 0.00004 0.00001 0.00005 2.62986 R9 2.04840 0.00003 0.00010 -0.00014 -0.00004 2.04836 R10 2.63994 0.00002 0.00015 -0.00027 -0.00012 2.63982 R11 2.05054 0.00000 0.00004 -0.00008 -0.00004 2.05050 R12 2.58508 0.00013 -0.00002 0.00017 0.00014 2.58523 R13 1.82583 -0.00002 0.00007 -0.00018 -0.00010 1.82573 R14 2.94288 -0.00002 0.00002 -0.00011 -0.00009 2.94279 R15 2.95808 0.00008 0.00009 -0.00002 0.00007 2.95815 R16 2.91937 0.00023 0.00024 0.00003 0.00026 2.91963 R17 2.94033 0.00013 0.00007 0.00015 0.00021 2.94054 R18 2.07644 -0.00001 0.00004 -0.00010 -0.00006 2.07639 R19 2.06732 0.00001 0.00012 -0.00020 -0.00009 2.06723 R20 2.89456 0.00005 0.00010 -0.00009 0.00001 2.89456 R21 2.07660 0.00000 0.00005 -0.00010 -0.00005 2.07655 R22 2.07411 -0.00001 0.00003 -0.00007 -0.00004 2.07407 R23 2.06944 -0.00001 0.00005 -0.00011 -0.00006 2.06938 R24 2.06652 0.00003 0.00007 -0.00007 -0.00001 2.06652 R25 2.06869 -0.00005 0.00006 -0.00021 -0.00015 2.06854 R26 2.90599 0.00008 0.00010 -0.00004 0.00006 2.90605 R27 2.92037 0.00003 0.00012 -0.00018 -0.00006 2.92031 R28 2.07667 -0.00001 0.00005 -0.00012 -0.00006 2.07661 R29 2.06762 0.00000 0.00004 -0.00008 -0.00004 2.06759 R30 2.06851 -0.00003 0.00005 -0.00015 -0.00010 2.06841 R31 2.07364 -0.00001 0.00006 -0.00014 -0.00008 2.07356 R32 2.89638 0.00006 0.00008 -0.00004 0.00004 2.89642 R33 2.07817 -0.00001 0.00007 -0.00015 -0.00008 2.07809 R34 2.07023 0.00005 0.00006 -0.00003 0.00003 2.07025 R35 2.06941 0.00000 0.00004 -0.00009 -0.00005 2.06936 R36 2.07176 -0.00001 0.00006 -0.00013 -0.00008 2.07168 R37 2.06780 -0.00001 0.00006 -0.00013 -0.00007 2.06773 R38 2.06844 -0.00005 0.00005 -0.00018 -0.00013 2.06830 R39 2.06687 0.00002 0.00003 -0.00003 0.00000 2.06687 R40 2.06839 -0.00001 0.00004 -0.00009 -0.00005 2.06834 A1 2.09662 0.00002 0.00004 -0.00002 0.00002 2.09663 A2 2.09074 -0.00001 -0.00004 0.00005 0.00001 2.09075 A3 2.09582 -0.00001 0.00000 -0.00002 -0.00003 2.09579 A4 2.13263 0.00001 -0.00011 0.00025 0.00015 2.13278 A5 2.05279 -0.00005 0.00000 -0.00021 -0.00021 2.05258 A6 2.09776 0.00004 0.00011 -0.00005 0.00006 2.09783 A7 2.02884 -0.00008 0.00012 -0.00043 -0.00032 2.02853 A8 2.12740 0.00036 0.00036 0.00020 0.00056 2.12796 A9 2.12610 -0.00028 -0.00046 0.00015 -0.00031 2.12578 A10 2.13660 0.00006 -0.00003 0.00022 0.00019 2.13680 A11 2.09301 -0.00007 -0.00006 -0.00011 -0.00017 2.09283 A12 2.05357 0.00001 0.00009 -0.00011 -0.00002 2.05355 A13 2.09308 0.00001 -0.00001 0.00001 0.00001 2.09309 A14 2.11260 0.00001 -0.00003 0.00011 0.00008 2.11267 A15 2.07750 -0.00002 0.00004 -0.00012 -0.00008 2.07742 A16 2.07859 -0.00002 -0.00002 -0.00003 -0.00005 2.07854 A17 2.14891 -0.00002 0.00004 -0.00011 -0.00007 2.14884 A18 2.05568 0.00003 -0.00003 0.00014 0.00012 2.05580 A19 1.90098 0.00012 -0.00002 0.00051 0.00049 1.90147 A20 1.94874 -0.00005 -0.00063 0.00071 0.00008 1.94882 A21 1.91529 -0.00019 -0.00020 -0.00055 -0.00075 1.91454 A22 1.93868 0.00024 0.00035 0.00075 0.00110 1.93978 A23 1.90791 0.00015 -0.00010 0.00049 0.00039 1.90830 A24 1.90296 -0.00018 0.00022 -0.00109 -0.00086 1.90210 A25 1.84734 0.00003 0.00040 -0.00037 0.00003 1.84737 A26 2.04064 -0.00004 -0.00009 0.00007 -0.00002 2.04062 A27 1.87428 -0.00003 0.00001 -0.00067 -0.00066 1.87362 A28 1.89984 0.00004 -0.00008 0.00074 0.00066 1.90051 A29 1.90547 0.00000 0.00010 -0.00066 -0.00056 1.90491 A30 1.90032 0.00004 -0.00004 0.00074 0.00070 1.90102 A31 1.83200 -0.00001 0.00012 -0.00029 -0.00017 1.83182 A32 2.06208 -0.00006 -0.00011 0.00007 -0.00004 2.06204 A33 1.87372 0.00005 0.00011 0.00032 0.00043 1.87415 A34 1.87422 0.00001 -0.00011 -0.00006 -0.00017 1.87405 A35 1.89717 0.00003 0.00012 0.00015 0.00027 1.89744 A36 1.89459 -0.00001 -0.00002 -0.00038 -0.00040 1.89419 A37 1.85131 -0.00002 0.00002 -0.00013 -0.00011 1.85120 A38 1.91641 0.00007 -0.00001 0.00031 0.00030 1.91671 A39 1.95212 -0.00005 0.00001 -0.00026 -0.00025 1.95187 A40 1.96056 0.00001 0.00006 -0.00006 -0.00001 1.96056 A41 1.87693 -0.00001 -0.00001 -0.00005 -0.00006 1.87687 A42 1.86959 -0.00003 0.00000 -0.00006 -0.00006 1.86953 A43 1.88448 0.00002 -0.00006 0.00013 0.00007 1.88455 A44 1.93002 0.00009 -0.00004 0.00068 0.00063 1.93066 A45 1.94675 -0.00006 -0.00007 0.00002 -0.00005 1.94670 A46 1.88859 0.00000 0.00005 -0.00014 -0.00009 1.88850 A47 1.94059 0.00000 0.00001 0.00010 0.00011 1.94070 A48 1.87292 -0.00002 0.00007 -0.00024 -0.00016 1.87275 A49 1.88202 -0.00001 -0.00001 -0.00048 -0.00048 1.88153 A50 1.95673 0.00004 -0.00009 0.00032 0.00024 1.95697 A51 1.93638 0.00005 0.00003 0.00015 0.00018 1.93656 A52 1.93443 -0.00003 0.00011 -0.00035 -0.00024 1.93420 A53 1.87329 -0.00004 0.00001 -0.00018 -0.00017 1.87312 A54 1.87914 -0.00001 -0.00003 0.00001 -0.00002 1.87912 A55 1.88067 -0.00001 -0.00003 0.00003 0.00000 1.88067 A56 2.00633 0.00004 -0.00004 0.00023 0.00019 2.00653 A57 1.89462 -0.00002 0.00004 -0.00015 -0.00011 1.89451 A58 1.90429 -0.00001 -0.00002 0.00004 0.00002 1.90431 A59 1.91142 0.00000 0.00000 0.00001 0.00002 1.91143 A60 1.89395 -0.00001 0.00005 -0.00010 -0.00004 1.89390 A61 1.84660 0.00000 -0.00003 -0.00007 -0.00010 1.84650 A62 1.93553 0.00005 -0.00003 0.00027 0.00024 1.93577 A63 1.93903 -0.00001 0.00004 -0.00010 -0.00007 1.93896 A64 1.95887 0.00000 0.00006 -0.00015 -0.00008 1.95878 A65 1.87720 -0.00002 -0.00002 0.00001 -0.00001 1.87718 A66 1.87243 -0.00002 -0.00001 -0.00006 -0.00007 1.87236 A67 1.87716 0.00000 -0.00004 0.00003 -0.00001 1.87715 A68 1.94868 0.00006 0.00011 0.00006 0.00017 1.94885 A69 1.95969 0.00005 0.00002 0.00020 0.00022 1.95991 A70 1.91778 0.00002 0.00000 0.00001 0.00001 1.91779 A71 1.88164 -0.00004 -0.00006 0.00009 0.00004 1.88168 A72 1.86479 -0.00006 0.00001 -0.00035 -0.00035 1.86445 A73 1.88771 -0.00004 -0.00009 -0.00004 -0.00013 1.88757 D1 0.00002 0.00000 0.00010 -0.00038 -0.00028 -0.00026 D2 -3.13904 -0.00001 0.00006 -0.00039 -0.00033 -3.13937 D3 3.13764 0.00000 0.00008 -0.00024 -0.00016 3.13748 D4 -0.00142 -0.00001 0.00005 -0.00025 -0.00020 -0.00163 D5 -0.00127 0.00000 0.00007 -0.00025 -0.00018 -0.00145 D6 3.13754 0.00000 -0.00002 0.00006 0.00004 3.13758 D7 -3.13888 -0.00001 0.00008 -0.00039 -0.00030 -3.13918 D8 -0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00015 D9 0.00184 0.00001 -0.00024 0.00094 0.00070 0.00254 D10 3.10013 -0.00003 0.00010 -0.00116 -0.00106 3.09907 D11 3.14084 0.00001 -0.00020 0.00095 0.00074 3.14158 D12 -0.04405 -0.00002 0.00014 -0.00115 -0.00102 -0.04507 D13 -0.00257 -0.00001 0.00023 -0.00092 -0.00070 -0.00326 D14 -3.14155 -0.00001 0.00029 -0.00120 -0.00091 3.14073 D15 -3.10090 0.00001 -0.00013 0.00117 0.00104 -3.09986 D16 0.04331 0.00001 -0.00007 0.00090 0.00082 0.04413 D17 2.52493 -0.00004 0.00049 -0.00181 -0.00132 2.52361 D18 -1.63997 0.00000 -0.00018 -0.00110 -0.00128 -1.64125 D19 0.39666 0.00006 0.00040 -0.00144 -0.00104 0.39562 D20 -0.66237 -0.00007 0.00086 -0.00403 -0.00317 -0.66554 D21 1.45592 -0.00003 0.00019 -0.00332 -0.00314 1.45279 D22 -2.79063 0.00003 0.00077 -0.00367 -0.00290 -2.79353 D23 0.00142 0.00000 -0.00007 0.00034 0.00027 0.00169 D24 -3.13698 0.00000 -0.00005 0.00016 0.00011 -3.13687 D25 3.14045 0.00001 -0.00013 0.00061 0.00048 3.14093 D26 0.00206 0.00000 -0.00010 0.00043 0.00032 0.00238 D27 0.00057 0.00000 -0.00008 0.00027 0.00019 0.00076 D28 -3.13838 0.00000 0.00000 -0.00003 -0.00003 -3.13841 D29 3.13903 0.00000 -0.00011 0.00045 0.00034 3.13937 D30 0.00007 0.00000 -0.00002 0.00015 0.00013 0.00020 D31 0.00054 0.00000 0.00004 -0.00010 -0.00006 0.00048 D32 3.13938 0.00000 -0.00005 0.00021 0.00016 3.13955 D33 -1.06808 -0.00018 -0.00250 -0.00358 -0.00608 -1.07417 D34 3.06789 -0.00013 -0.00258 -0.00222 -0.00480 3.06309 D35 1.09333 -0.00012 -0.00269 -0.00190 -0.00459 1.08874 D36 3.09253 -0.00002 -0.00177 -0.00369 -0.00546 3.08707 D37 0.94532 0.00004 -0.00185 -0.00232 -0.00418 0.94114 D38 -1.02923 0.00005 -0.00196 -0.00201 -0.00397 -1.03320 D39 1.08063 -0.00004 -0.00232 -0.00292 -0.00524 1.07539 D40 -1.06659 0.00001 -0.00240 -0.00156 -0.00395 -1.07054 D41 -3.04114 0.00002 -0.00251 -0.00124 -0.00374 -3.04489 D42 -1.09460 0.00015 0.00284 -0.00157 0.00127 -1.09333 D43 3.03760 0.00011 0.00266 -0.00209 0.00057 3.03817 D44 1.05334 0.00010 0.00264 -0.00207 0.00057 1.05390 D45 1.04804 0.00007 0.00186 -0.00072 0.00114 1.04919 D46 -1.10294 0.00003 0.00169 -0.00124 0.00044 -1.10250 D47 -3.08721 0.00002 0.00166 -0.00122 0.00044 -3.08677 D48 3.09533 -0.00005 0.00229 -0.00195 0.00035 3.09568 D49 0.94435 -0.00009 0.00212 -0.00247 -0.00035 0.94399 D50 -1.03992 -0.00010 0.00209 -0.00245 -0.00036 -1.04028 D51 -1.15876 -0.00001 -0.00058 -0.00180 -0.00238 -1.16113 D52 0.95690 0.00002 -0.00056 -0.00149 -0.00205 0.95485 D53 3.05858 0.00001 -0.00066 -0.00140 -0.00206 3.05652 D54 2.96972 0.00001 -0.00017 -0.00245 -0.00262 2.96710 D55 -1.19780 0.00004 -0.00015 -0.00214 -0.00229 -1.20010 D56 0.90388 0.00003 -0.00025 -0.00205 -0.00231 0.90157 D57 0.91912 -0.00009 -0.00039 -0.00228 -0.00266 0.91645 D58 3.03478 -0.00006 -0.00036 -0.00197 -0.00234 3.03244 D59 -1.14673 -0.00007 -0.00047 -0.00188 -0.00235 -1.14908 D60 2.34820 0.00006 0.00029 0.00221 0.00250 2.35070 D61 -1.76583 0.00008 0.00022 0.00285 0.00307 -1.76276 D62 0.30153 0.00003 0.00020 0.00220 0.00239 0.30393 D63 -1.80390 -0.00001 0.00032 0.00083 0.00115 -1.80275 D64 0.36525 0.00001 0.00025 0.00147 0.00172 0.36697 D65 2.43261 -0.00004 0.00023 0.00081 0.00104 2.43366 D66 0.18703 0.00000 0.00049 0.00053 0.00102 0.18805 D67 2.35618 0.00002 0.00042 0.00117 0.00159 2.35777 D68 -1.85964 -0.00003 0.00040 0.00052 0.00092 -1.85872 D69 3.13069 -0.00005 -0.00031 -0.00166 -0.00197 3.12873 D70 1.04843 -0.00004 -0.00030 -0.00163 -0.00193 1.04649 D71 -1.07403 -0.00003 -0.00027 -0.00157 -0.00184 -1.07587 D72 -1.01330 0.00000 -0.00014 -0.00104 -0.00118 -1.01448 D73 -3.09557 0.00000 -0.00013 -0.00101 -0.00115 -3.09672 D74 1.06516 0.00002 -0.00011 -0.00095 -0.00106 1.06411 D75 0.99302 -0.00001 -0.00006 -0.00131 -0.00137 0.99165 D76 -1.08925 -0.00001 -0.00006 -0.00128 -0.00134 -1.09059 D77 3.07149 0.00000 -0.00003 -0.00122 -0.00125 3.07024 D78 -3.12441 -0.00002 -0.00006 -0.00032 -0.00039 -3.12480 D79 -1.03021 -0.00002 -0.00009 -0.00023 -0.00032 -1.03053 D80 1.05846 -0.00002 -0.00004 -0.00032 -0.00036 1.05810 D81 0.98610 -0.00001 0.00005 -0.00092 -0.00087 0.98524 D82 3.08031 -0.00001 0.00003 -0.00083 -0.00080 3.07951 D83 -1.11421 -0.00001 0.00008 -0.00091 -0.00083 -1.11505 D84 -1.06811 0.00002 0.00001 -0.00026 -0.00024 -1.06836 D85 1.02609 0.00002 -0.00001 -0.00017 -0.00017 1.02591 D86 3.11475 0.00002 0.00004 -0.00025 -0.00021 3.11454 D87 2.96174 -0.00004 0.00082 -0.00334 -0.00252 2.95921 D88 -1.17443 -0.00003 0.00083 -0.00327 -0.00245 -1.17688 D89 0.83011 -0.00005 0.00080 -0.00341 -0.00262 0.82750 D90 -1.15825 0.00004 0.00072 -0.00237 -0.00165 -1.15990 D91 0.98877 0.00005 0.00072 -0.00230 -0.00158 0.98719 D92 2.99331 0.00003 0.00069 -0.00244 -0.00175 2.99157 D93 0.89044 0.00000 0.00081 -0.00289 -0.00208 0.88836 D94 3.03746 0.00001 0.00081 -0.00282 -0.00201 3.03545 D95 -1.24118 -0.00001 0.00078 -0.00296 -0.00218 -1.24336 D96 -3.08617 -0.00001 -0.00001 -0.00020 -0.00022 -3.08638 D97 -0.99940 0.00000 -0.00003 -0.00008 -0.00012 -0.99951 D98 1.10305 -0.00001 -0.00002 -0.00021 -0.00023 1.10282 D99 1.05901 -0.00001 -0.00003 -0.00019 -0.00023 1.05878 D100 -3.13741 0.00000 -0.00006 -0.00007 -0.00013 -3.13754 D101 -1.03496 -0.00001 -0.00004 -0.00020 -0.00024 -1.03520 D102 -0.94897 0.00000 -0.00003 -0.00006 -0.00009 -0.94906 D103 1.13780 0.00001 -0.00005 0.00006 0.00001 1.13781 D104 -3.04294 0.00000 -0.00003 -0.00007 -0.00010 -3.04304 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.029324 0.001800 NO RMS Displacement 0.006104 0.001200 NO Predicted change in Energy=-3.075882D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012983 -0.021221 -0.018032 2 6 0 -0.010429 1.374393 -0.012768 3 6 0 1.177886 2.119640 -0.004339 4 6 0 2.375901 1.380320 -0.004656 5 6 0 2.394118 -0.011219 -0.008994 6 6 0 1.192660 -0.723879 -0.015280 7 8 0 1.261531 -2.090187 -0.015517 8 6 0 1.174174 3.661330 -0.054204 9 6 0 2.329072 4.266711 0.797135 10 6 0 1.316761 4.141545 -1.537272 11 6 0 2.598224 3.779149 -2.294066 12 6 0 2.314284 3.961453 2.322895 13 6 0 3.716416 3.556787 2.807813 14 6 0 1.765380 5.156047 3.135171 15 6 0 1.479901 4.858045 4.611288 16 6 0 -0.171547 4.231802 0.446428 17 1 0 -0.958531 -0.560253 -0.020653 18 1 0 -0.969920 1.878333 -0.013027 19 1 0 3.329298 1.896019 0.000808 20 1 0 3.330974 -0.558643 -0.004751 21 1 0 0.364693 -2.449475 -0.018267 22 1 0 2.310911 5.355063 0.647227 23 1 0 3.285856 3.940110 0.379306 24 1 0 1.202239 5.234421 -1.540886 25 1 0 0.458542 3.744366 -2.094340 26 1 0 2.548565 4.168845 -3.316241 27 1 0 2.738983 2.696733 -2.360566 28 1 0 3.491423 4.208034 -1.828821 29 1 0 1.648879 3.104024 2.495003 30 1 0 3.730646 3.319959 3.875900 31 1 0 4.075339 2.671817 2.272973 32 1 0 4.437047 4.366363 2.636623 33 1 0 2.480325 5.988207 3.059961 34 1 0 0.841435 5.513477 2.667454 35 1 0 1.042776 5.730219 5.108666 36 1 0 0.771577 4.027940 4.716402 37 1 0 2.386430 4.590096 5.162350 38 1 0 -0.994773 3.975709 -0.227844 39 1 0 -0.430981 3.867606 1.444589 40 1 0 -0.121484 5.324512 0.484535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395626 0.000000 3 C 2.449825 1.402696 0.000000 4 C 2.769704 2.386351 1.407777 0.000000 5 C 2.407138 2.775208 2.453528 1.391664 0.000000 6 C 1.395460 2.418713 2.843578 2.414089 1.396934 7 O 2.430024 3.690692 4.210673 3.645046 2.367468 8 C 3.869345 2.575865 1.542500 2.578684 3.870132 9 C 4.953391 3.807192 2.564665 2.996051 4.353706 10 C 4.626546 3.426759 2.541116 3.330924 4.554314 11 C 5.142134 4.218085 3.164519 3.323433 4.430587 12 C 5.172794 4.189569 3.178001 3.476139 4.607190 13 C 5.890327 5.158284 4.051879 3.800523 4.734294 14 C 6.317386 5.231054 4.406976 4.948471 6.081259 15 C 6.889596 5.978194 5.375321 5.848447 6.774402 16 C 4.281247 2.898553 2.546643 3.850185 4.979284 17 H 1.088404 2.154487 3.427297 3.858045 3.397326 18 H 2.126984 1.083780 2.161336 3.382692 3.858389 19 H 3.853182 3.380245 2.163009 1.083947 2.124198 20 H 3.386893 3.860267 3.436421 2.161420 1.085076 21 H 2.457449 3.842228 4.640937 4.325792 3.172341 22 H 5.894699 4.655098 3.489447 4.028369 5.406896 23 H 5.170334 4.195488 2.811553 2.743714 4.069271 24 H 5.605142 4.324988 3.473245 4.311796 5.593210 25 H 4.325857 3.188988 2.743227 3.692121 4.711638 26 H 5.915773 5.026962 4.128765 4.332699 5.332417 27 H 4.521953 3.849676 2.884765 2.723066 3.603031 28 H 5.783288 4.857009 3.611451 3.545128 4.724187 29 H 4.341000 3.468983 2.727188 3.122181 4.065725 30 H 6.351452 5.736079 4.797249 4.544915 5.289182 31 H 5.405139 4.858129 3.726430 3.121482 3.902891 32 H 6.789760 5.979230 4.758631 4.487887 5.507819 33 H 7.197489 6.077236 5.104125 5.534927 6.739364 34 H 6.210857 5.004126 4.332413 5.155361 6.332176 35 H 7.776678 6.805259 6.260779 6.844334 7.809012 36 H 6.279020 5.478859 5.108041 5.645542 6.424703 37 H 7.338786 6.547329 5.853068 6.082822 6.922063 38 H 4.121090 2.789630 2.866250 4.259965 5.237181 39 H 4.175759 2.918367 2.782666 4.020634 5.013918 40 H 5.370401 3.982849 3.492644 4.693921 5.919615 6 7 8 9 10 6 C 0.000000 7 O 1.368044 0.000000 8 C 4.385420 5.752311 0.000000 9 C 5.182416 6.496938 1.557259 0.000000 10 C 5.099432 6.415082 1.565384 2.547527 0.000000 11 C 5.238868 6.436431 2.656837 3.140969 1.531736 12 C 5.355132 6.572580 2.653398 1.556067 3.991036 13 C 5.715182 6.773918 3.829499 2.543923 4.998004 14 C 6.695287 7.917614 3.571528 2.564191 4.802311 15 C 7.255723 8.350625 4.826221 3.952028 6.192315 16 C 5.160718 6.498820 1.545003 2.525334 2.481587 17 H 2.157411 2.696183 4.729832 5.897177 5.439117 18 H 3.383528 4.552860 2.788890 4.152597 3.560107 19 H 3.380732 4.490632 2.786379 2.693468 3.385023 20 H 2.144715 2.574556 4.739451 4.993082 5.338299 21 H 1.913954 0.966134 6.164291 7.044915 6.830473 22 H 6.216344 7.547991 2.157060 1.098777 2.689422 23 H 5.127373 6.373245 2.173672 1.093931 2.755209 24 H 6.150520 7.481989 2.164631 2.769938 1.098865 25 H 4.982633 6.245663 2.163604 3.483153 1.097551 26 H 6.055870 7.192129 3.575949 4.120390 2.163982 27 H 4.426293 5.531431 2.949302 3.550202 2.188152 28 H 5.735591 6.923011 2.969477 2.872307 2.195125 29 H 4.600271 5.782091 2.652242 2.167316 4.176840 30 H 6.159162 7.106992 4.700829 3.512768 5.983667 31 H 5.007663 5.985932 3.848590 2.787693 4.928266 32 H 6.593117 7.668428 4.287652 2.799500 5.216140 33 H 7.494484 8.729518 4.101026 2.847245 5.089066 34 H 6.798898 8.074065 3.308864 2.695474 4.448353 35 H 8.242128 9.352212 5.563523 4.731354 6.838672 36 H 6.719070 7.750006 4.801579 4.224151 6.278420 37 H 7.514737 8.526540 5.435495 4.377553 6.799288 38 H 5.188079 6.475422 2.198480 3.490445 2.661821 39 H 5.084207 6.363318 2.205777 2.862931 3.467152 40 H 6.209655 7.559137 2.176039 2.687357 2.748756 11 12 13 14 15 11 C 0.000000 12 C 4.629275 0.000000 13 C 5.227712 1.537815 0.000000 14 C 5.662692 1.545361 2.543882 0.000000 15 C 7.078034 2.595537 3.154012 1.532718 0.000000 16 C 3.922605 3.126271 4.598700 3.440240 4.523883 17 H 6.053868 6.053871 6.841445 7.074956 7.533842 18 H 4.641970 4.536729 5.721546 5.304378 6.022009 19 H 3.057301 3.269306 3.284401 4.785170 5.783631 20 H 4.959266 5.184869 4.999584 6.705809 7.353556 21 H 6.997405 7.098024 7.436125 8.351650 8.722174 22 H 3.349217 2.179454 3.142829 2.554814 4.080610 23 H 2.765079 2.173005 2.495990 3.374188 4.691881 24 H 2.152642 4.217333 5.295916 4.710497 6.169927 25 H 2.149265 4.796131 5.888976 5.572114 6.873783 26 H 1.095067 5.647810 6.264386 6.573329 8.028870 27 H 1.093553 4.869774 5.329842 6.099119 7.406977 28 H 1.094623 4.322407 4.687550 5.340334 6.778181 29 H 4.928715 1.098895 2.139522 2.152716 2.753871 30 H 6.289810 2.197594 1.094120 2.789654 2.823536 31 H 4.926042 2.183339 1.094555 3.500099 4.121117 32 H 5.295071 2.183690 1.097282 2.830186 3.589674 33 H 5.793051 2.163000 2.739216 1.099679 2.164423 34 H 5.541740 2.167205 3.480496 1.095531 2.148422 35 H 7.811948 3.536352 4.143197 2.178650 1.095058 36 H 7.248806 2.848375 3.540730 2.181871 1.096288 37 H 7.503374 2.909107 2.894898 2.194415 1.094194 38 H 4.149401 4.178077 5.620143 4.507939 5.506335 39 H 4.812634 2.883870 4.376744 3.056493 3.828893 40 H 4.183967 3.342224 4.822028 3.257992 4.451080 16 17 18 19 20 16 C 0.000000 17 H 4.878658 0.000000 18 H 2.527314 2.438624 0.000000 19 H 4.232065 4.941580 4.299277 0.000000 20 H 5.951435 4.289535 4.943340 2.454669 0.000000 21 H 6.718851 2.306532 4.528923 5.260473 3.517706 22 H 2.732147 6.791632 4.825705 3.663325 6.036349 23 H 3.470335 6.199036 4.745153 2.079291 4.515341 24 H 2.615712 6.368538 4.279714 4.248073 6.360095 25 H 2.662726 4.983775 3.139179 4.005904 5.579707 26 H 4.643345 6.747220 5.342041 4.096107 5.824712 27 H 4.325140 5.454792 4.465051 2.562363 4.061747 28 H 4.312154 6.768169 5.350532 2.952836 5.106288 29 H 2.963527 5.153061 3.827615 3.241002 4.742715 30 H 5.274452 7.226863 6.268760 4.147894 5.501158 31 H 4.879125 6.406781 5.595538 2.514194 4.022185 32 H 5.104331 7.774633 6.515077 3.778522 5.697011 33 H 4.116787 8.012381 6.183729 5.179303 7.278551 34 H 2.757132 6.881569 4.866236 5.136775 7.085839 35 H 5.045423 8.359736 6.717121 6.783767 8.422153 36 H 4.377639 6.817953 5.479153 5.772682 7.062332 37 H 5.376945 8.036067 6.738195 5.898184 7.355312 38 H 1.094499 4.540836 2.108495 4.803642 6.270741 39 H 1.093742 4.693738 2.524343 4.484569 5.987034 40 H 1.094519 5.965427 3.583791 4.888400 6.838887 21 22 23 24 25 21 H 0.000000 22 H 8.071026 0.000000 23 H 7.036906 1.739078 0.000000 24 H 7.877951 2.455920 3.115098 0.000000 25 H 6.533189 3.679919 3.761774 1.754896 0.000000 26 H 7.710259 4.143992 3.775312 2.469803 2.457930 27 H 6.132462 4.036927 3.058096 3.077875 2.523652 28 H 7.574759 2.973230 2.233801 2.525220 3.079587 29 H 6.229527 2.986593 2.802661 4.585464 4.784246 30 H 7.731788 4.072054 3.578910 6.276908 6.821330 31 H 6.726538 3.599453 2.412016 5.419147 5.771048 32 H 8.371867 3.075009 2.569516 5.354352 6.212680 33 H 9.227452 2.500172 3.468357 4.834200 5.974048 34 H 8.417184 2.503152 3.699500 4.232987 5.094217 35 H 9.677429 4.653316 5.531975 6.669917 7.494547 36 H 8.033651 4.548515 5.013952 6.387074 6.823827 37 H 8.971163 4.580089 4.910088 6.837458 7.555896 38 H 6.570773 3.687263 4.323619 2.852244 2.376857 39 H 6.532883 3.219671 3.867165 3.667241 3.651090 40 H 7.805386 2.438021 3.679349 2.421299 3.079592 26 27 28 29 30 26 H 0.000000 27 H 1.765414 0.000000 28 H 1.761515 1.770014 0.000000 29 H 5.976105 4.993072 4.827967 0.000000 30 H 7.337902 6.345496 5.778386 2.507441 0.000000 31 H 5.984266 4.822463 4.418782 2.474633 1.763030 32 H 6.248357 5.535611 4.567216 3.063893 1.769115 33 H 6.631040 6.346875 5.300144 3.054340 3.057549 34 H 6.366076 6.067596 5.379879 2.546992 3.823532 35 H 8.699675 8.238239 7.512765 3.754397 3.814933 36 H 8.228055 7.465003 7.090130 2.560838 3.156544 37 H 8.490597 7.765526 7.088262 3.141199 2.252803 38 H 4.704332 4.486113 4.768967 3.893921 6.292877 39 H 5.624406 5.089089 5.120191 2.451988 4.850807 40 H 4.786504 4.814779 4.432971 3.479473 5.509855 31 32 33 34 35 31 H 0.000000 32 H 1.770469 0.000000 33 H 3.763225 2.576501 0.000000 34 H 4.323052 3.774287 1.750825 0.000000 35 H 5.156687 4.414994 2.516008 2.459071 0.000000 36 H 4.327154 4.227964 3.083223 2.531775 1.767816 37 H 3.857552 3.261040 2.526573 3.076385 1.763000 38 H 5.801745 6.153247 5.190001 3.757545 5.975638 39 H 4.735298 5.036606 3.947414 2.413158 4.366548 40 H 5.277180 5.131251 3.720581 2.393336 4.785676 36 37 38 39 40 36 H 0.000000 37 H 1.767099 0.000000 38 H 5.250551 6.392511 0.000000 39 H 3.489500 4.720333 1.768214 0.000000 40 H 4.515236 5.358260 1.757665 1.772023 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.800015 -0.658138 1.256753 2 6 0 -1.608382 0.057301 1.382964 3 6 0 -0.806227 0.374433 0.276831 4 6 0 -1.271545 -0.067412 -0.976201 5 6 0 -2.456387 -0.782592 -1.122479 6 6 0 -3.231509 -1.084077 -0.000107 7 8 0 -4.385833 -1.792311 -0.193711 8 6 0 0.481075 1.212698 0.416369 9 6 0 1.585819 0.738570 -0.573479 10 6 0 0.159590 2.721447 0.150374 11 6 0 -0.355835 3.116730 -1.236818 12 6 0 2.095453 -0.722887 -0.412978 13 6 0 2.188589 -1.417337 -1.781897 14 6 0 3.448299 -0.773333 0.332275 15 6 0 3.901836 -2.174889 0.755560 16 6 0 1.035338 1.147076 1.857036 17 1 0 -3.390266 -0.886132 2.142330 18 1 0 -1.311071 0.366116 2.378363 19 1 0 -0.698650 0.145716 -1.871360 20 1 0 -2.791825 -1.116102 -2.099025 21 1 0 -4.816375 -1.929923 0.660168 22 1 0 2.434440 1.429216 -0.472672 23 1 0 1.227725 0.878906 -1.597569 24 1 0 1.072819 3.294208 0.363593 25 1 0 -0.578266 3.036339 0.899394 26 1 0 -0.547718 4.194391 -1.268417 27 1 0 -1.292014 2.607995 -1.483023 28 1 0 0.367388 2.894946 -2.027995 29 1 0 1.360866 -1.278759 0.186154 30 1 0 2.529022 -2.453591 -1.695983 31 1 0 1.213668 -1.434760 -2.279167 32 1 0 2.890468 -0.889737 -2.439949 33 1 0 4.217174 -0.315868 -0.307138 34 1 0 3.389295 -0.142178 1.225780 35 1 0 4.836174 -2.128074 1.324745 36 1 0 3.150745 -2.657202 1.392022 37 1 0 4.076809 -2.830265 -0.103001 38 1 0 0.363173 1.633213 2.571034 39 1 0 1.194350 0.118758 2.194004 40 1 0 1.992127 1.675741 1.912182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6594595 0.3262840 0.2782502 Standard basis: 6-31G(d,p) (6D, 7F) There are 360 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. 360 basis functions, 616 primitive gaussians, 360 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1146.2398165330 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 360 RedAO= T NBF= 360 NBsUse= 360 1.00D-06 NBFU= 360 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -661.314241500 A.U. after 9 cycles Convg = 0.6139D-08 -V/T = 2.0098 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061762 0.000002616 -0.000005223 2 6 -0.000059906 0.000012646 0.000030673 3 6 0.000049346 0.000046459 -0.000077962 4 6 0.000037964 0.000046942 0.000056540 5 6 0.000049692 -0.000006846 0.000001534 6 6 0.000021176 -0.000037679 -0.000012723 7 8 0.000012323 -0.000020593 0.000000263 8 6 -0.000002760 0.000041848 0.000032033 9 6 -0.000001760 0.000011397 -0.000018790 10 6 0.000001844 -0.000026566 -0.000036771 11 6 0.000014274 0.000001748 -0.000019363 12 6 -0.000004890 -0.000033690 -0.000026452 13 6 -0.000008548 -0.000009123 -0.000019516 14 6 -0.000035707 0.000009882 0.000010075 15 6 0.000012765 0.000002531 0.000010695 16 6 -0.000078996 -0.000029385 0.000028992 17 1 -0.000014994 0.000002217 -0.000004062 18 1 -0.000023044 0.000011839 0.000007209 19 1 0.000038480 0.000036427 0.000039795 20 1 0.000013417 -0.000003718 -0.000005481 21 1 -0.000018174 -0.000016657 -0.000005999 22 1 0.000034304 0.000027479 -0.000028374 23 1 0.000034758 -0.000045043 0.000015914 24 1 0.000022457 0.000019152 -0.000000225 25 1 -0.000031703 0.000023569 0.000005654 26 1 0.000005319 -0.000006932 -0.000017708 27 1 -0.000002393 -0.000005671 -0.000013205 28 1 0.000016983 0.000013563 0.000009252 29 1 -0.000014357 -0.000049570 -0.000003758 30 1 0.000000291 0.000000719 0.000018860 31 1 0.000010146 -0.000026003 -0.000023941 32 1 0.000022676 0.000003655 0.000000797 33 1 0.000006319 0.000026828 -0.000008534 34 1 0.000014862 0.000010056 0.000031199 35 1 0.000002824 0.000001167 0.000015107 36 1 -0.000009134 -0.000013534 0.000007378 37 1 0.000019024 -0.000020063 0.000017325 38 1 -0.000031300 -0.000005670 -0.000004276 39 1 -0.000026213 0.000016495 0.000004357 40 1 -0.000015605 -0.000012494 -0.000011293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078996 RMS 0.000025243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000141717 RMS 0.000036942 Search for a local minimum. Step number 6 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 3.05D-01 RLast= 1.99D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00246 0.00252 0.00270 0.00301 0.00375 Eigenvalues --- 0.00421 0.00433 0.00486 0.00726 0.01443 Eigenvalues --- 0.02106 0.02149 0.02164 0.02184 0.02190 Eigenvalues --- 0.02197 0.02203 0.02221 0.02233 0.03047 Eigenvalues --- 0.03280 0.03389 0.03666 0.04500 0.04672 Eigenvalues --- 0.04746 0.04748 0.04808 0.04984 0.05280 Eigenvalues --- 0.05382 0.05409 0.05423 0.05529 0.05540 Eigenvalues --- 0.05561 0.05662 0.05801 0.06548 0.08741 Eigenvalues --- 0.09056 0.09235 0.12467 0.12824 0.12904 Eigenvalues --- 0.14701 0.14824 0.15820 0.15941 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16026 0.16174 0.16270 0.16877 Eigenvalues --- 0.19516 0.21882 0.22015 0.22112 0.22740 Eigenvalues --- 0.23554 0.24963 0.25312 0.27434 0.28052 Eigenvalues --- 0.28181 0.28613 0.29122 0.29514 0.29906 Eigenvalues --- 0.30266 0.30856 0.32585 0.33791 0.33882 Eigenvalues --- 0.33891 0.33922 0.34029 0.34119 0.34221 Eigenvalues --- 0.34328 0.34393 0.34422 0.34428 0.34430 Eigenvalues --- 0.34444 0.34455 0.34487 0.34494 0.34503 Eigenvalues --- 0.34773 0.35125 0.35204 0.35507 0.35642 Eigenvalues --- 0.36587 0.42259 0.42558 0.44642 0.46113 Eigenvalues --- 0.46993 0.47899 0.49278 0.547591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.22470346D-06. Quartic linear search produced a step of -0.40983. Iteration 1 RMS(Cart)= 0.00496977 RMS(Int)= 0.00000646 Iteration 2 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63735 0.00004 -0.00002 0.00008 0.00006 2.63741 R2 2.63704 0.00010 0.00005 0.00002 0.00007 2.63711 R3 2.05679 0.00001 0.00001 0.00000 0.00001 2.05680 R4 2.65071 0.00006 -0.00005 0.00014 0.00009 2.65080 R5 2.04805 0.00002 0.00006 -0.00006 0.00001 2.04805 R6 2.66031 0.00004 0.00001 0.00005 0.00006 2.66037 R7 2.91490 -0.00006 -0.00015 0.00023 0.00008 2.91498 R8 2.62986 0.00004 -0.00002 0.00008 0.00006 2.62993 R9 2.04836 0.00005 0.00002 0.00001 0.00003 2.04839 R10 2.63982 0.00008 0.00005 0.00001 0.00006 2.63988 R11 2.05050 0.00001 0.00002 0.00000 0.00001 2.05051 R12 2.58523 0.00004 -0.00006 0.00013 0.00007 2.58530 R13 1.82573 0.00002 0.00004 -0.00002 0.00002 1.82575 R14 2.94279 0.00001 0.00004 0.00002 0.00006 2.94285 R15 2.95815 0.00008 -0.00003 0.00018 0.00015 2.95830 R16 2.91963 0.00012 -0.00011 0.00033 0.00022 2.91985 R17 2.94054 0.00003 -0.00009 0.00021 0.00013 2.94067 R18 2.07639 0.00003 0.00002 0.00000 0.00002 2.07641 R19 2.06723 0.00004 0.00004 -0.00002 0.00001 2.06724 R20 2.89456 0.00006 0.00000 0.00009 0.00009 2.89465 R21 2.07655 0.00001 0.00002 -0.00001 0.00001 2.07657 R22 2.07407 0.00001 0.00002 0.00000 0.00001 2.07408 R23 2.06938 0.00001 0.00002 -0.00001 0.00001 2.06939 R24 2.06652 0.00001 0.00000 0.00001 0.00001 2.06653 R25 2.06854 0.00002 0.00006 -0.00005 0.00001 2.06854 R26 2.90605 0.00002 -0.00002 0.00010 0.00008 2.90613 R27 2.92031 0.00007 0.00003 0.00008 0.00010 2.92041 R28 2.07661 0.00005 0.00003 0.00001 0.00004 2.07665 R29 2.06759 0.00002 0.00001 0.00000 0.00002 2.06761 R30 2.06841 0.00003 0.00004 -0.00002 0.00002 2.06843 R31 2.07356 0.00002 0.00003 -0.00002 0.00001 2.07357 R32 2.89642 0.00004 -0.00002 0.00010 0.00009 2.89650 R33 2.07809 0.00003 0.00003 -0.00001 0.00002 2.07811 R34 2.07025 -0.00002 -0.00001 0.00001 0.00000 2.07026 R35 2.06936 0.00001 0.00002 -0.00001 0.00001 2.06937 R36 2.07168 0.00002 0.00003 -0.00002 0.00001 2.07169 R37 2.06773 0.00003 0.00003 -0.00001 0.00002 2.06775 R38 2.06830 0.00003 0.00006 -0.00005 0.00001 2.06831 R39 2.06687 0.00000 0.00000 0.00001 0.00001 2.06688 R40 2.06834 -0.00001 0.00002 -0.00003 -0.00001 2.06833 A1 2.09663 0.00000 -0.00001 0.00002 0.00001 2.09664 A2 2.09075 -0.00001 0.00000 -0.00001 -0.00001 2.09074 A3 2.09579 0.00001 0.00001 -0.00001 0.00001 2.09579 A4 2.13278 -0.00003 -0.00006 0.00006 0.00000 2.13277 A5 2.05258 0.00001 0.00009 -0.00010 -0.00002 2.05256 A6 2.09783 0.00002 -0.00003 0.00005 0.00002 2.09785 A7 2.02853 0.00005 0.00013 -0.00014 -0.00001 2.02852 A8 2.12796 0.00006 -0.00023 0.00033 0.00010 2.12806 A9 2.12578 -0.00011 0.00013 -0.00019 -0.00006 2.12573 A10 2.13680 -0.00002 -0.00008 0.00009 0.00001 2.13681 A11 2.09283 -0.00001 0.00007 -0.00009 -0.00002 2.09282 A12 2.05355 0.00002 0.00001 0.00000 0.00001 2.05356 A13 2.09309 -0.00001 0.00000 0.00001 0.00000 2.09309 A14 2.11267 0.00000 -0.00003 0.00004 0.00001 2.11268 A15 2.07742 0.00001 0.00003 -0.00004 -0.00001 2.07741 A16 2.07854 0.00001 0.00002 -0.00003 -0.00001 2.07853 A17 2.14884 0.00000 0.00003 -0.00004 -0.00001 2.14883 A18 2.05580 -0.00001 -0.00005 0.00007 0.00002 2.05583 A19 1.90147 0.00002 -0.00020 0.00034 0.00014 1.90161 A20 1.94882 -0.00014 -0.00003 -0.00036 -0.00039 1.94843 A21 1.91454 0.00007 0.00031 -0.00039 -0.00009 1.91446 A22 1.93978 -0.00001 -0.00045 0.00056 0.00011 1.93989 A23 1.90830 0.00000 -0.00016 0.00020 0.00004 1.90834 A24 1.90210 0.00014 0.00035 -0.00012 0.00023 1.90233 A25 1.84737 -0.00005 -0.00001 0.00014 0.00013 1.84749 A26 2.04062 -0.00001 0.00001 -0.00003 -0.00002 2.04061 A27 1.87362 0.00003 0.00027 -0.00003 0.00024 1.87386 A28 1.90051 -0.00001 -0.00027 0.00008 -0.00019 1.90032 A29 1.90491 0.00005 0.00023 0.00013 0.00036 1.90527 A30 1.90102 -0.00006 -0.00029 -0.00005 -0.00034 1.90068 A31 1.83182 0.00000 0.00007 -0.00012 -0.00005 1.83177 A32 2.06204 0.00002 0.00002 0.00001 0.00002 2.06206 A33 1.87415 0.00000 -0.00017 0.00022 0.00005 1.87420 A34 1.87405 -0.00001 0.00007 -0.00008 -0.00001 1.87404 A35 1.89744 -0.00001 -0.00011 0.00010 -0.00002 1.89743 A36 1.89419 0.00000 0.00016 -0.00017 -0.00001 1.89418 A37 1.85120 0.00000 0.00004 -0.00008 -0.00004 1.85116 A38 1.91671 0.00002 -0.00012 0.00021 0.00009 1.91680 A39 1.95187 0.00000 0.00010 -0.00013 -0.00003 1.95184 A40 1.96056 0.00000 0.00000 0.00000 0.00000 1.96055 A41 1.87687 -0.00002 0.00002 -0.00008 -0.00006 1.87681 A42 1.86953 0.00000 0.00002 -0.00003 -0.00001 1.86952 A43 1.88455 0.00000 -0.00003 0.00003 0.00000 1.88456 A44 1.93066 -0.00008 -0.00026 0.00019 -0.00006 1.93059 A45 1.94670 0.00011 0.00002 0.00020 0.00022 1.94692 A46 1.88850 -0.00001 0.00004 -0.00004 0.00000 1.88850 A47 1.94070 -0.00003 -0.00004 0.00002 -0.00002 1.94068 A48 1.87275 0.00002 0.00007 -0.00022 -0.00015 1.87260 A49 1.88153 -0.00001 0.00020 -0.00019 0.00001 1.88154 A50 1.95697 -0.00001 -0.00010 0.00014 0.00005 1.95701 A51 1.93656 -0.00001 -0.00007 0.00010 0.00002 1.93658 A52 1.93420 0.00002 0.00010 -0.00010 0.00000 1.93419 A53 1.87312 0.00001 0.00007 -0.00009 -0.00002 1.87310 A54 1.87912 -0.00001 0.00001 -0.00004 -0.00003 1.87909 A55 1.88067 -0.00001 0.00000 -0.00002 -0.00002 1.88065 A56 2.00653 -0.00005 -0.00008 0.00007 -0.00001 2.00652 A57 1.89451 0.00001 0.00004 -0.00009 -0.00005 1.89447 A58 1.90431 0.00004 -0.00001 0.00012 0.00012 1.90443 A59 1.91143 0.00001 -0.00001 -0.00002 -0.00003 1.91140 A60 1.89390 0.00001 0.00002 0.00000 0.00002 1.89392 A61 1.84650 -0.00001 0.00004 -0.00010 -0.00005 1.84644 A62 1.93577 0.00001 -0.00010 0.00016 0.00007 1.93584 A63 1.93896 0.00000 0.00003 -0.00003 0.00000 1.93896 A64 1.95878 0.00001 0.00003 -0.00003 0.00000 1.95879 A65 1.87718 -0.00001 0.00001 -0.00002 -0.00002 1.87716 A66 1.87236 -0.00001 0.00003 -0.00005 -0.00002 1.87233 A67 1.87715 -0.00001 0.00000 -0.00003 -0.00003 1.87712 A68 1.94885 0.00001 -0.00007 0.00010 0.00003 1.94888 A69 1.95991 0.00004 -0.00009 0.00023 0.00014 1.96005 A70 1.91779 0.00000 0.00000 0.00003 0.00002 1.91781 A71 1.88168 -0.00003 -0.00001 -0.00004 -0.00005 1.88163 A72 1.86445 -0.00001 0.00014 -0.00025 -0.00011 1.86434 A73 1.88757 -0.00002 0.00005 -0.00010 -0.00004 1.88753 D1 -0.00026 0.00001 0.00012 0.00010 0.00022 -0.00004 D2 -3.13937 0.00001 0.00013 -0.00001 0.00012 -3.13925 D3 3.13748 0.00001 0.00007 0.00008 0.00015 3.13763 D4 -0.00163 0.00000 0.00008 -0.00003 0.00005 -0.00157 D5 -0.00145 0.00001 0.00007 0.00002 0.00009 -0.00136 D6 3.13758 0.00000 -0.00002 -0.00005 -0.00007 3.13751 D7 -3.13918 0.00001 0.00012 0.00003 0.00016 -3.13902 D8 -0.00015 0.00000 0.00003 -0.00003 0.00000 -0.00015 D9 0.00254 -0.00002 -0.00029 -0.00017 -0.00046 0.00208 D10 3.09907 0.00001 0.00043 -0.00016 0.00028 3.09935 D11 3.14158 -0.00002 -0.00031 -0.00005 -0.00036 3.14123 D12 -0.04507 0.00001 0.00042 -0.00004 0.00038 -0.04469 D13 -0.00326 0.00002 0.00029 0.00013 0.00042 -0.00284 D14 3.14073 0.00004 0.00037 0.00019 0.00056 3.14129 D15 -3.09986 -0.00002 -0.00043 0.00010 -0.00032 -3.10018 D16 0.04413 0.00000 -0.00034 0.00016 -0.00018 0.04395 D17 2.52361 0.00006 0.00054 0.00332 0.00386 2.52747 D18 -1.64125 0.00001 0.00052 0.00307 0.00360 -1.63765 D19 0.39562 -0.00001 0.00043 0.00334 0.00376 0.39938 D20 -0.66554 0.00010 0.00130 0.00334 0.00464 -0.66090 D21 1.45279 0.00005 0.00128 0.00309 0.00437 1.45716 D22 -2.79353 0.00003 0.00119 0.00335 0.00454 -2.78899 D23 0.00169 -0.00001 -0.00011 -0.00002 -0.00013 0.00155 D24 -3.13687 0.00000 -0.00005 -0.00002 -0.00006 -3.13693 D25 3.14093 -0.00002 -0.00020 -0.00008 -0.00027 3.14066 D26 0.00238 -0.00002 -0.00013 -0.00007 -0.00020 0.00218 D27 0.00076 -0.00001 -0.00008 -0.00005 -0.00013 0.00063 D28 -3.13841 0.00000 0.00001 0.00001 0.00002 -3.13839 D29 3.13937 -0.00001 -0.00014 -0.00006 -0.00020 3.13917 D30 0.00020 0.00000 -0.00005 0.00000 -0.00005 0.00015 D31 0.00048 0.00001 0.00002 0.00007 0.00009 0.00058 D32 3.13955 0.00000 -0.00007 0.00000 -0.00006 3.13948 D33 -1.07417 0.00008 0.00249 0.00051 0.00300 -1.07116 D34 3.06309 -0.00001 0.00197 0.00037 0.00234 3.06542 D35 1.08874 -0.00001 0.00188 0.00049 0.00237 1.09111 D36 3.08707 0.00009 0.00224 0.00110 0.00334 3.09041 D37 0.94114 0.00000 0.00171 0.00096 0.00268 0.94382 D38 -1.03320 0.00000 0.00163 0.00108 0.00271 -1.03049 D39 1.07539 0.00007 0.00215 0.00090 0.00304 1.07843 D40 -1.07054 -0.00001 0.00162 0.00076 0.00238 -1.06817 D41 -3.04489 -0.00002 0.00153 0.00087 0.00241 -3.04248 D42 -1.09333 0.00005 -0.00052 0.00531 0.00479 -1.08854 D43 3.03817 0.00006 -0.00023 0.00498 0.00475 3.04292 D44 1.05390 0.00006 -0.00023 0.00501 0.00478 1.05868 D45 1.04919 -0.00008 -0.00047 0.00474 0.00427 1.05346 D46 -1.10250 -0.00008 -0.00018 0.00442 0.00423 -1.09826 D47 -3.08677 -0.00007 -0.00018 0.00444 0.00426 -3.08250 D48 3.09568 0.00005 -0.00014 0.00477 0.00463 3.10031 D49 0.94399 0.00006 0.00015 0.00445 0.00459 0.94858 D50 -1.04028 0.00006 0.00015 0.00447 0.00462 -1.03566 D51 -1.16113 -0.00004 0.00097 0.00005 0.00102 -1.16011 D52 0.95485 -0.00004 0.00084 0.00023 0.00107 0.95593 D53 3.05652 -0.00003 0.00084 0.00028 0.00112 3.05764 D54 2.96710 0.00004 0.00107 0.00021 0.00128 2.96839 D55 -1.20010 0.00005 0.00094 0.00039 0.00133 -1.19876 D56 0.90157 0.00006 0.00094 0.00044 0.00138 0.90296 D57 0.91645 0.00000 0.00109 -0.00004 0.00105 0.91750 D58 3.03244 0.00001 0.00096 0.00014 0.00110 3.03354 D59 -1.14908 0.00001 0.00096 0.00019 0.00115 -1.14793 D60 2.35070 -0.00007 -0.00102 -0.00121 -0.00223 2.34847 D61 -1.76276 -0.00008 -0.00126 -0.00089 -0.00215 -1.76491 D62 0.30393 -0.00004 -0.00098 -0.00103 -0.00201 0.30191 D63 -1.80275 0.00001 -0.00047 -0.00115 -0.00162 -1.80438 D64 0.36697 -0.00001 -0.00071 -0.00084 -0.00154 0.36543 D65 2.43366 0.00004 -0.00043 -0.00098 -0.00140 2.43225 D66 0.18805 0.00000 -0.00042 -0.00126 -0.00168 0.18637 D67 2.35777 -0.00001 -0.00065 -0.00094 -0.00160 2.35618 D68 -1.85872 0.00003 -0.00038 -0.00108 -0.00146 -1.86018 D69 3.12873 -0.00001 0.00081 -0.00077 0.00003 3.12876 D70 1.04649 0.00000 0.00079 -0.00073 0.00006 1.04656 D71 -1.07587 0.00000 0.00075 -0.00068 0.00008 -1.07579 D72 -1.01448 0.00000 0.00048 -0.00038 0.00010 -1.01438 D73 -3.09672 0.00000 0.00047 -0.00034 0.00013 -3.09658 D74 1.06411 0.00000 0.00043 -0.00029 0.00015 1.06425 D75 0.99165 -0.00001 0.00056 -0.00052 0.00004 0.99169 D76 -1.09059 0.00000 0.00055 -0.00048 0.00007 -1.09051 D77 3.07024 0.00000 0.00051 -0.00042 0.00009 3.07033 D78 -3.12480 0.00004 0.00016 -0.00003 0.00013 -3.12467 D79 -1.03053 0.00004 0.00013 0.00001 0.00014 -1.03038 D80 1.05810 0.00004 0.00015 -0.00002 0.00013 1.05823 D81 0.98524 -0.00003 0.00036 -0.00045 -0.00009 0.98514 D82 3.07951 -0.00003 0.00033 -0.00040 -0.00008 3.07943 D83 -1.11505 -0.00003 0.00034 -0.00043 -0.00009 -1.11514 D84 -1.06836 -0.00001 0.00010 -0.00010 0.00000 -1.06836 D85 1.02591 -0.00001 0.00007 -0.00005 0.00002 1.02593 D86 3.11454 -0.00001 0.00009 -0.00008 0.00000 3.11455 D87 2.95921 0.00004 0.00103 0.00185 0.00288 2.96209 D88 -1.17688 0.00003 0.00100 0.00179 0.00280 -1.17408 D89 0.82750 0.00004 0.00107 0.00170 0.00277 0.83027 D90 -1.15990 0.00000 0.00068 0.00226 0.00294 -1.15696 D91 0.98719 -0.00001 0.00065 0.00221 0.00286 0.99005 D92 2.99157 0.00000 0.00072 0.00211 0.00283 2.99440 D93 0.88836 0.00000 0.00085 0.00189 0.00275 0.89111 D94 3.03545 -0.00001 0.00082 0.00184 0.00267 3.03812 D95 -1.24336 -0.00001 0.00089 0.00175 0.00264 -1.24072 D96 -3.08638 -0.00001 0.00009 -0.00042 -0.00033 -3.08671 D97 -0.99951 -0.00001 0.00005 -0.00035 -0.00031 -0.99982 D98 1.10282 -0.00002 0.00009 -0.00044 -0.00034 1.10247 D99 1.05878 0.00000 0.00009 -0.00033 -0.00024 1.05855 D100 -3.13754 0.00000 0.00005 -0.00027 -0.00022 -3.13775 D101 -1.03520 0.00000 0.00010 -0.00035 -0.00025 -1.03546 D102 -0.94906 0.00001 0.00004 -0.00020 -0.00017 -0.94923 D103 1.13781 0.00001 0.00000 -0.00014 -0.00015 1.13766 D104 -3.04304 0.00000 0.00004 -0.00023 -0.00018 -3.04323 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.026005 0.001800 NO RMS Displacement 0.004970 0.001200 NO Predicted change in Energy=-1.464098D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011924 -0.020159 -0.021945 2 6 0 -0.010444 1.375491 -0.017912 3 6 0 1.177299 2.121664 -0.004399 4 6 0 2.375871 1.383215 0.002314 5 6 0 2.395146 -0.008346 -0.000642 6 6 0 1.194243 -0.721934 -0.012475 7 8 0 1.264112 -2.088230 -0.011068 8 6 0 1.172812 3.663360 -0.055289 9 6 0 2.326883 4.269369 0.796780 10 6 0 1.316781 4.142566 -1.538633 11 6 0 2.596529 3.774810 -2.295841 12 6 0 2.313138 3.961310 2.322056 13 6 0 3.715572 3.555295 2.805099 14 6 0 1.765157 5.154421 3.137231 15 6 0 1.484545 4.854545 4.613948 16 6 0 -0.173721 4.233648 0.443722 17 1 0 -0.957057 -0.559897 -0.028799 18 1 0 -0.970311 1.878691 -0.023355 19 1 0 3.328849 1.899647 0.012487 20 1 0 3.332378 -0.555072 0.009010 21 1 0 0.367604 -2.448309 -0.018062 22 1 0 2.307291 5.357926 0.648459 23 1 0 3.284033 3.944664 0.378294 24 1 0 1.206603 5.235894 -1.542603 25 1 0 0.456764 3.748638 -2.095254 26 1 0 2.548131 4.164389 -3.318128 27 1 0 2.732876 2.691809 -2.362110 28 1 0 3.491627 4.200197 -1.831025 29 1 0 1.647742 3.103629 2.493069 30 1 0 3.730620 3.316360 3.872715 31 1 0 4.073862 2.671277 2.268242 32 1 0 4.436296 4.365012 2.634933 33 1 0 2.478880 5.987526 3.060729 34 1 0 0.839385 5.511294 2.672712 35 1 0 1.048117 5.725726 5.113686 36 1 0 0.777367 4.023621 4.720365 37 1 0 2.393045 4.586865 5.161906 38 1 0 -0.996401 3.975873 -0.230583 39 1 0 -0.433538 3.870962 1.442339 40 1 0 -0.124567 5.326453 0.480027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395657 0.000000 3 C 2.449891 1.402743 0.000000 4 C 2.769767 2.386413 1.407809 0.000000 5 C 2.407193 2.775278 2.453591 1.391697 0.000000 6 C 1.395499 2.418779 2.843660 2.414148 1.396967 7 O 2.430083 3.690786 4.210794 3.645150 2.367544 8 C 3.869500 2.576012 1.542543 2.578707 3.870209 9 C 4.953824 3.808063 2.564384 2.993904 4.351940 10 C 4.625373 3.425028 2.541137 3.333198 4.556134 11 C 5.135798 4.212125 3.161932 3.324144 4.429533 12 C 5.172268 4.190578 3.175975 3.468676 4.599981 13 C 5.888147 5.157919 4.048630 3.790559 4.723901 14 C 6.317807 5.233355 4.406022 4.941930 6.074315 15 C 6.891565 5.982720 5.375144 5.840528 6.765453 16 C 4.282277 2.899798 2.546870 3.849705 4.979062 17 H 1.088412 2.154512 3.427366 3.858116 3.397391 18 H 2.127002 1.083782 2.161394 3.382763 3.858461 19 H 3.853259 3.380316 2.163040 1.083962 2.124244 20 H 3.386953 3.860345 3.436490 2.161460 1.085084 21 H 2.457635 3.842443 4.641169 4.325983 3.172483 22 H 5.895082 4.655720 3.489484 4.027472 5.406101 23 H 5.171397 4.196571 2.812137 2.743564 4.069398 24 H 5.605649 4.325343 3.473523 4.312435 5.593955 25 H 4.326905 3.188331 2.745522 3.698377 4.718014 26 H 5.910088 5.021521 4.127070 4.334736 5.332995 27 H 4.512768 3.841062 2.881612 2.725871 3.602975 28 H 5.775729 4.850860 3.607351 3.541389 4.718518 29 H 4.340258 3.470024 2.724503 3.113496 4.057289 30 H 6.348809 5.735809 4.793616 4.533475 5.276368 31 H 5.402076 4.856656 3.722505 3.110740 3.891825 32 H 6.787885 5.978989 4.756022 4.479637 5.498983 33 H 7.197171 6.078292 5.102354 5.528490 6.732718 34 H 6.211512 5.006649 4.332517 5.151005 6.327215 35 H 7.779048 6.810169 6.261050 6.837138 7.800668 36 H 6.282089 5.484935 5.108892 5.637993 6.415752 37 H 7.340358 6.551351 5.852005 6.073307 6.911431 38 H 4.120800 2.789144 2.866046 4.260086 5.237315 39 H 4.178840 2.922108 2.783503 4.019370 5.013251 40 H 5.371306 3.983851 3.492878 4.693563 5.919466 6 7 8 9 10 6 C 0.000000 7 O 1.368082 0.000000 8 C 4.385556 5.752485 0.000000 9 C 5.181782 6.496242 1.557288 0.000000 10 C 5.099758 6.415532 1.565463 2.547654 0.000000 11 C 5.234584 6.432011 2.656965 3.143501 1.531785 12 C 5.351143 6.568171 2.653466 1.556135 3.991303 13 C 5.708810 6.766818 3.828724 2.543955 4.996709 14 C 6.691647 7.913207 3.572998 2.564482 4.805060 15 C 7.251564 8.345148 4.828858 3.952561 6.195911 16 C 5.161127 6.499257 1.545119 2.525658 2.481859 17 H 2.157456 2.696240 4.730005 5.898105 5.437195 18 H 3.383587 4.552940 2.789093 4.154449 3.556963 19 H 3.380806 4.490753 2.786354 2.689726 3.388964 20 H 2.144744 2.574627 4.739518 4.990675 5.340940 21 H 1.914089 0.966143 6.164597 7.044852 6.830279 22 H 6.216140 7.547744 2.157279 1.098790 2.691019 23 H 5.128066 6.373970 2.173564 1.093938 2.753881 24 H 6.151191 7.482760 2.164742 2.768016 1.098872 25 H 4.986768 6.250174 2.163667 3.483155 1.097558 26 H 6.052810 7.188922 3.576122 4.122188 2.164094 27 H 4.420612 5.525707 2.949430 3.554168 2.188181 28 H 5.728217 6.915084 2.969568 2.875199 2.195170 29 H 4.595470 5.776961 2.651978 2.167390 4.176547 30 H 6.151075 7.097678 4.700213 3.512845 5.982635 31 H 5.000775 5.978533 3.846961 2.787657 4.925290 32 H 6.587617 7.662142 4.287182 2.799567 5.215315 33 H 7.490776 8.725219 4.100869 2.846161 5.090038 34 H 6.796270 8.070678 3.311800 2.697063 4.453847 35 H 8.238398 9.347068 5.566615 4.732008 6.843386 36 H 6.715196 7.744554 4.805521 4.225625 6.283325 37 H 7.509640 8.520039 5.436998 4.377158 6.800954 38 H 5.188052 6.475450 2.198608 3.490821 2.662628 39 H 5.085356 6.364462 2.205980 2.862761 3.467503 40 H 6.210057 7.559573 2.176151 2.688376 2.748465 11 12 13 14 15 11 C 0.000000 12 C 4.630341 0.000000 13 C 5.226856 1.537856 0.000000 14 C 5.666813 1.545415 2.543941 0.000000 15 C 7.081491 2.595613 3.152375 1.532763 0.000000 16 C 3.923012 3.128382 4.600312 3.444134 4.530579 17 H 6.046250 6.054916 6.840997 7.077261 7.538747 18 H 4.634847 4.540847 5.724391 5.310602 6.032131 19 H 3.062826 3.258255 3.269465 4.775218 5.771163 20 H 4.960009 5.175591 4.985987 6.696288 7.340566 21 H 6.991681 7.095384 7.431177 8.349284 8.719791 22 H 3.355415 2.179793 3.143856 2.555252 4.081104 23 H 2.766316 2.172815 2.495439 3.373756 4.691142 24 H 2.152679 4.217176 5.293567 4.713753 6.174610 25 H 2.149306 4.796246 5.888181 5.573780 6.876973 26 H 1.095073 5.648728 6.263212 6.577604 8.032768 27 H 1.093560 4.871265 5.330229 6.102761 7.409531 28 H 1.094627 4.323653 4.686117 5.345541 6.781904 29 H 4.927914 1.098915 2.139459 2.152784 2.755081 30 H 6.288673 2.197671 1.094130 2.789704 2.821399 31 H 4.922514 2.183398 1.094566 3.500180 4.119898 32 H 5.295810 2.183727 1.097288 2.830274 3.587335 33 H 5.796792 2.163021 2.740530 1.099689 2.164448 34 H 5.548824 2.167339 3.480792 1.095532 2.148476 35 H 7.816952 3.536473 4.141940 2.178741 1.095063 36 H 7.252475 2.848572 3.538449 2.181914 1.096294 37 H 7.504587 2.909030 2.892708 2.194464 1.094204 38 H 4.149079 4.179620 5.620938 4.511912 5.513315 39 H 4.812955 2.885533 4.378571 3.058462 3.834787 40 H 4.185380 3.346504 4.825933 3.265178 4.461081 16 17 18 19 20 16 C 0.000000 17 H 4.880058 0.000000 18 H 2.529534 2.438630 0.000000 19 H 4.231019 4.941665 4.299360 0.000000 20 H 5.950929 4.289605 4.943418 2.454725 0.000000 21 H 6.719735 2.306718 4.529125 5.260668 3.517807 22 H 2.731545 6.792295 4.826912 3.661656 6.035167 23 H 3.470426 6.200293 4.746473 2.077959 4.515123 24 H 2.618259 6.369004 4.279939 4.248855 6.360952 25 H 2.660667 4.983231 3.134647 4.013753 5.587397 26 H 4.643791 6.739800 5.334733 4.102630 5.827367 27 H 4.324150 5.443669 4.454720 2.573211 4.064954 28 H 4.313974 6.759978 5.344712 2.952552 5.101341 29 H 2.965551 5.154243 3.832370 3.229393 4.732298 30 H 5.276674 7.226444 6.272559 4.131568 5.484050 31 H 4.879737 6.405234 5.596721 2.497776 4.007899 32 H 5.105969 7.774217 6.517644 3.765858 5.685186 33 H 4.118387 8.013713 6.187974 5.169621 7.269597 34 H 2.761731 6.883656 4.872328 5.130128 7.078921 35 H 5.052499 8.365102 6.727772 6.772211 8.409756 36 H 4.386155 6.824326 5.491628 5.760680 7.049070 37 H 5.382779 8.040881 6.747837 5.883314 7.339905 38 H 1.094503 4.540426 2.107557 4.803913 6.270981 39 H 1.093746 4.697960 2.530914 4.481753 5.985511 40 H 1.094512 5.966662 3.585490 4.887502 6.838470 21 22 23 24 25 21 H 0.000000 22 H 8.071180 0.000000 23 H 7.037952 1.739058 0.000000 24 H 7.878777 2.455027 3.110118 0.000000 25 H 6.536423 3.679975 3.761691 1.754882 0.000000 26 H 7.705382 4.149258 3.775363 2.469880 2.458065 27 H 6.124532 4.043862 3.063206 3.077900 2.523646 28 H 7.566307 2.981748 2.233715 2.525309 3.079629 29 H 6.226440 2.986544 2.803045 4.585609 4.784054 30 H 7.725247 4.073043 3.578433 6.275423 6.820678 31 H 6.721138 3.600354 2.411896 5.414884 5.769246 32 H 8.367436 3.076462 2.568428 5.351743 6.212186 33 H 9.224953 2.498978 3.466557 4.834699 5.973754 34 H 8.415351 2.505169 3.700674 4.240233 5.097730 35 H 9.675370 4.653929 5.531315 6.676170 7.498493 36 H 8.031593 4.549885 5.014299 6.393639 6.828694 37 H 8.968175 4.579639 4.908078 6.839542 7.557657 38 H 6.570829 3.687433 4.323635 2.856969 2.374936 39 H 6.535120 3.217678 3.867553 3.669193 3.649954 40 H 7.806232 2.437887 3.679436 2.423066 3.075633 26 27 28 29 30 26 H 0.000000 27 H 1.765388 0.000000 28 H 1.761517 1.770025 0.000000 29 H 5.975443 4.991981 4.827024 0.000000 30 H 7.336597 6.344966 5.776758 2.507401 0.000000 31 H 5.980364 4.820665 4.413681 2.474577 1.763032 32 H 6.248548 5.538202 4.567750 3.063861 1.769111 33 H 6.634640 6.350862 5.305606 3.054487 3.059624 34 H 6.373706 6.073239 5.388600 2.546088 3.823216 35 H 8.705361 8.242002 7.518443 3.755340 3.813250 36 H 8.232423 7.467207 7.093595 2.562184 3.152845 37 H 8.491968 7.766437 7.089251 3.142954 2.250623 38 H 4.704484 4.483273 4.770128 3.894943 6.294183 39 H 5.624810 5.088262 5.121545 2.454499 4.853301 40 H 4.787451 4.814985 4.436921 3.483442 5.514823 31 32 33 34 35 31 H 0.000000 32 H 1.770468 0.000000 33 H 3.764241 2.577854 0.000000 34 H 4.323324 3.775335 1.750800 0.000000 35 H 5.155709 4.413107 2.516000 2.459249 0.000000 36 H 4.325346 4.225320 3.083254 2.531778 1.767814 37 H 3.855894 3.257251 2.526690 3.076445 1.762997 38 H 5.801177 6.154413 5.192019 3.762546 5.983582 39 H 4.736878 5.038021 3.947305 2.413471 4.371984 40 H 5.279628 5.135120 3.724913 2.402340 4.796395 36 37 38 39 40 36 H 0.000000 37 H 1.767093 0.000000 38 H 5.259317 6.398484 0.000000 39 H 3.497864 4.726233 1.768188 0.000000 40 H 4.526734 5.367062 1.757592 1.771994 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.801352 -0.651840 1.256969 2 6 0 -1.610750 0.065545 1.382197 3 6 0 -0.805366 0.376095 0.276482 4 6 0 -1.266052 -0.074989 -0.975004 5 6 0 -2.449777 -0.792288 -1.120266 6 6 0 -3.228372 -1.086741 0.001608 7 8 0 -4.381425 -1.797416 -0.190902 8 6 0 0.480976 1.216174 0.414428 9 6 0 1.586760 0.739488 -0.573073 10 6 0 0.158101 2.723694 0.142749 11 6 0 -0.362399 3.112607 -1.244403 12 6 0 2.094476 -0.722406 -0.409836 13 6 0 2.185919 -1.419716 -1.777461 14 6 0 3.447626 -0.773547 0.334931 15 6 0 3.901066 -2.175487 0.757209 16 6 0 1.034082 1.156092 1.855906 17 1 0 -3.394256 -0.874384 2.142169 18 1 0 -1.316931 0.381299 2.376458 19 1 0 -0.690234 0.132264 -1.869685 20 1 0 -2.781637 -1.132916 -2.095586 21 1 0 -4.814744 -1.929633 0.662436 22 1 0 2.435883 1.429572 -0.472507 23 1 0 1.230011 0.878368 -1.597837 24 1 0 1.071892 3.297710 0.350142 25 1 0 -0.577180 3.041759 0.892970 26 1 0 -0.554689 4.190069 -1.280268 27 1 0 -1.299348 2.602557 -1.484920 28 1 0 0.358028 2.887379 -2.037161 29 1 0 1.359302 -1.276102 0.190626 30 1 0 2.524837 -2.456323 -1.689711 31 1 0 1.210740 -1.436652 -2.274264 32 1 0 2.888283 -0.894469 -2.436885 33 1 0 4.216343 -0.315891 -0.304554 34 1 0 3.389207 -0.142867 1.228811 35 1 0 4.835793 -2.129293 1.325817 36 1 0 3.150244 -2.657930 1.393900 37 1 0 4.075282 -2.830480 -0.101810 38 1 0 0.360305 1.643068 2.567816 39 1 0 1.194942 0.129185 2.196297 40 1 0 1.989703 1.686923 1.910347 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6588867 0.3266642 0.2783623 Standard basis: 6-31G(d,p) (6D, 7F) There are 360 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. 360 basis functions, 616 primitive gaussians, 360 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1146.3133734192 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 360 RedAO= T NBF= 360 NBsUse= 360 1.00D-06 NBFU= 360 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -661.314241903 A.U. after 9 cycles Convg = 0.5793D-08 -V/T = 2.0098 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043159 0.000018192 -0.000001951 2 6 -0.000021614 0.000014125 -0.000003723 3 6 0.000032040 0.000016749 -0.000017542 4 6 0.000004621 0.000018201 0.000003611 5 6 0.000021646 -0.000010367 -0.000005244 6 6 0.000008299 -0.000039080 -0.000006771 7 8 0.000020698 0.000001426 -0.000002439 8 6 -0.000007928 0.000003323 -0.000004511 9 6 -0.000012438 0.000002894 -0.000016070 10 6 0.000007339 -0.000016324 -0.000009523 11 6 -0.000009836 0.000001940 0.000015382 12 6 -0.000016622 -0.000023009 0.000023350 13 6 0.000002127 0.000009092 -0.000010958 14 6 0.000008680 -0.000001861 0.000003232 15 6 0.000002183 -0.000004301 -0.000001211 16 6 -0.000025900 -0.000046470 0.000036555 17 1 -0.000008740 0.000004927 -0.000003551 18 1 -0.000027979 0.000030743 0.000005103 19 1 0.000015117 0.000010908 -0.000008020 20 1 0.000009948 0.000000432 -0.000004798 21 1 -0.000013267 0.000003536 -0.000006100 22 1 0.000007542 0.000004734 -0.000016876 23 1 0.000042502 -0.000016826 -0.000007050 24 1 -0.000001434 0.000015623 0.000008528 25 1 -0.000014026 0.000008802 0.000000866 26 1 -0.000000903 0.000007246 -0.000008609 27 1 0.000012800 -0.000003668 0.000000421 28 1 0.000022342 0.000008393 0.000011348 29 1 -0.000013478 -0.000018293 -0.000003425 30 1 0.000002149 -0.000006516 -0.000001146 31 1 0.000008622 -0.000006014 0.000003276 32 1 0.000020269 0.000004676 0.000000848 33 1 0.000006579 0.000021176 0.000001591 34 1 -0.000008607 0.000002307 -0.000012424 35 1 0.000000832 0.000001113 0.000003068 36 1 -0.000007033 -0.000013335 0.000006014 37 1 0.000006531 -0.000006366 0.000012024 38 1 -0.000022726 -0.000001218 0.000005557 39 1 -0.000009293 -0.000008816 0.000001960 40 1 0.000002118 0.000011905 0.000009209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046470 RMS 0.000014341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087908 RMS 0.000017066 Search for a local minimum. Step number 7 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 2.75D-01 RLast= 2.17D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00238 0.00262 0.00272 0.00311 0.00376 Eigenvalues --- 0.00430 0.00436 0.00487 0.00766 0.01437 Eigenvalues --- 0.02106 0.02152 0.02163 0.02184 0.02189 Eigenvalues --- 0.02197 0.02203 0.02221 0.02233 0.03102 Eigenvalues --- 0.03289 0.03495 0.03692 0.04472 0.04672 Eigenvalues --- 0.04744 0.04787 0.04845 0.05008 0.05283 Eigenvalues --- 0.05381 0.05410 0.05428 0.05538 0.05561 Eigenvalues --- 0.05570 0.05666 0.05785 0.06414 0.08742 Eigenvalues --- 0.09059 0.09253 0.12509 0.12829 0.12871 Eigenvalues --- 0.14689 0.15748 0.15841 0.15943 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16016 0.16123 0.16252 0.16829 0.16983 Eigenvalues --- 0.19519 0.21876 0.22020 0.22227 0.22646 Eigenvalues --- 0.23871 0.24982 0.25309 0.27427 0.28007 Eigenvalues --- 0.28613 0.28725 0.29153 0.29483 0.29898 Eigenvalues --- 0.30173 0.32056 0.32394 0.33840 0.33888 Eigenvalues --- 0.33913 0.33918 0.34059 0.34150 0.34253 Eigenvalues --- 0.34345 0.34392 0.34423 0.34428 0.34428 Eigenvalues --- 0.34451 0.34475 0.34492 0.34504 0.34610 Eigenvalues --- 0.34779 0.35134 0.35320 0.35519 0.36052 Eigenvalues --- 0.36616 0.42425 0.42925 0.44500 0.46081 Eigenvalues --- 0.47061 0.47660 0.48793 0.548271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.12391912D-07. Quartic linear search produced a step of -0.50420. Iteration 1 RMS(Cart)= 0.00325739 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63741 0.00000 -0.00003 0.00005 0.00002 2.63743 R2 2.63711 0.00007 -0.00004 0.00013 0.00009 2.63720 R3 2.05680 0.00001 -0.00001 0.00002 0.00001 2.05681 R4 2.65080 0.00001 -0.00004 0.00008 0.00004 2.65084 R5 2.04805 0.00004 0.00000 0.00005 0.00005 2.04810 R6 2.66037 0.00001 -0.00003 0.00005 0.00002 2.66039 R7 2.91498 -0.00006 -0.00004 -0.00007 -0.00011 2.91487 R8 2.62993 0.00002 -0.00003 0.00007 0.00004 2.62997 R9 2.04839 0.00002 -0.00001 0.00006 0.00005 2.04844 R10 2.63988 0.00004 -0.00003 0.00010 0.00007 2.63995 R11 2.05051 0.00001 -0.00001 0.00002 0.00002 2.05053 R12 2.58530 0.00000 -0.00004 0.00007 0.00003 2.58533 R13 1.82575 0.00001 -0.00001 0.00002 0.00002 1.82576 R14 2.94285 0.00000 -0.00003 0.00002 -0.00001 2.94284 R15 2.95830 -0.00001 -0.00008 0.00012 0.00005 2.95834 R16 2.91985 0.00005 -0.00011 0.00026 0.00015 2.92001 R17 2.94067 0.00001 -0.00006 0.00010 0.00003 2.94070 R18 2.07641 0.00001 -0.00001 0.00004 0.00003 2.07644 R19 2.06724 0.00005 -0.00001 0.00007 0.00006 2.06730 R20 2.89465 0.00002 -0.00005 0.00011 0.00006 2.89472 R21 2.07657 0.00001 -0.00001 0.00003 0.00002 2.07659 R22 2.07408 0.00001 -0.00001 0.00002 0.00002 2.07410 R23 2.06939 0.00001 -0.00001 0.00002 0.00002 2.06940 R24 2.06653 0.00001 -0.00001 0.00002 0.00002 2.06655 R25 2.06854 0.00003 0.00000 0.00004 0.00004 2.06858 R26 2.90613 0.00002 -0.00004 0.00008 0.00004 2.90616 R27 2.92041 0.00002 -0.00005 0.00012 0.00007 2.92048 R28 2.07665 0.00002 -0.00002 0.00007 0.00005 2.07670 R29 2.06761 0.00000 -0.00001 0.00002 0.00001 2.06762 R30 2.06843 0.00000 -0.00001 0.00004 0.00003 2.06846 R31 2.07357 0.00002 -0.00001 0.00003 0.00003 2.07360 R32 2.89650 0.00001 -0.00004 0.00009 0.00005 2.89655 R33 2.07811 0.00002 -0.00001 0.00005 0.00004 2.07815 R34 2.07026 0.00002 0.00000 0.00000 0.00000 2.07026 R35 2.06937 0.00001 -0.00001 0.00002 0.00001 2.06938 R36 2.07169 0.00001 -0.00001 0.00003 0.00002 2.07171 R37 2.06775 0.00001 -0.00001 0.00004 0.00003 2.06777 R38 2.06831 0.00002 0.00000 0.00004 0.00003 2.06834 R39 2.06688 0.00001 0.00000 0.00001 0.00001 2.06689 R40 2.06833 0.00001 0.00001 -0.00001 0.00000 2.06833 A1 2.09664 -0.00001 0.00000 -0.00001 -0.00001 2.09663 A2 2.09074 0.00000 0.00001 -0.00003 -0.00002 2.09072 A3 2.09579 0.00001 0.00000 0.00004 0.00003 2.09583 A4 2.13277 -0.00001 0.00000 -0.00006 -0.00006 2.13272 A5 2.05256 0.00002 0.00001 0.00005 0.00005 2.05261 A6 2.09785 -0.00001 -0.00001 0.00001 0.00000 2.09785 A7 2.02852 0.00004 0.00000 0.00010 0.00010 2.02862 A8 2.12806 -0.00009 -0.00005 -0.00001 -0.00006 2.12800 A9 2.12573 0.00005 0.00003 -0.00005 -0.00002 2.12570 A10 2.13681 -0.00002 0.00000 -0.00005 -0.00005 2.13675 A11 2.09282 0.00001 0.00001 0.00000 0.00001 2.09283 A12 2.05356 0.00001 0.00000 0.00005 0.00004 2.05360 A13 2.09309 -0.00001 0.00000 -0.00001 -0.00001 2.09308 A14 2.11268 0.00000 0.00000 0.00000 -0.00001 2.11267 A15 2.07741 0.00001 0.00000 0.00002 0.00002 2.07743 A16 2.07853 0.00001 0.00000 0.00003 0.00003 2.07856 A17 2.14883 0.00000 0.00001 -0.00001 -0.00001 2.14882 A18 2.05583 -0.00001 -0.00001 -0.00001 -0.00002 2.05580 A19 1.90161 -0.00001 -0.00007 0.00007 0.00000 1.90161 A20 1.94843 0.00004 0.00020 -0.00052 -0.00032 1.94811 A21 1.91446 0.00000 0.00004 -0.00004 0.00000 1.91446 A22 1.93989 -0.00005 -0.00006 -0.00007 -0.00012 1.93976 A23 1.90834 -0.00005 -0.00002 -0.00007 -0.00009 1.90825 A24 1.90233 0.00001 -0.00012 0.00047 0.00035 1.90268 A25 1.84749 0.00005 -0.00006 0.00027 0.00021 1.84771 A26 2.04061 0.00000 0.00001 -0.00006 -0.00005 2.04056 A27 1.87386 -0.00001 -0.00012 0.00029 0.00017 1.87403 A28 1.90032 0.00001 0.00009 -0.00022 -0.00012 1.90020 A29 1.90527 0.00000 -0.00018 0.00047 0.00029 1.90556 A30 1.90068 0.00000 0.00017 -0.00044 -0.00026 1.90041 A31 1.83177 0.00000 0.00003 -0.00004 -0.00001 1.83176 A32 2.06206 -0.00005 -0.00001 -0.00006 -0.00008 2.06198 A33 1.87420 0.00001 -0.00002 0.00001 -0.00002 1.87418 A34 1.87404 0.00001 0.00001 0.00002 0.00003 1.87406 A35 1.89743 0.00001 0.00001 -0.00005 -0.00004 1.89739 A36 1.89418 0.00003 0.00001 0.00010 0.00011 1.89429 A37 1.85116 -0.00001 0.00002 -0.00002 0.00000 1.85116 A38 1.91680 0.00000 -0.00004 0.00008 0.00004 1.91683 A39 1.95184 0.00001 0.00001 0.00000 0.00001 1.95185 A40 1.96055 0.00000 0.00000 -0.00001 -0.00001 1.96054 A41 1.87681 0.00000 0.00003 -0.00006 -0.00003 1.87678 A42 1.86952 0.00000 0.00000 0.00000 0.00001 1.86953 A43 1.88456 -0.00001 0.00000 -0.00002 -0.00002 1.88454 A44 1.93059 0.00001 0.00003 -0.00017 -0.00013 1.93046 A45 1.94692 -0.00003 -0.00011 0.00022 0.00012 1.94703 A46 1.88850 0.00000 0.00000 0.00001 0.00001 1.88851 A47 1.94068 0.00001 0.00001 -0.00003 -0.00002 1.94066 A48 1.87260 0.00000 0.00008 -0.00011 -0.00004 1.87256 A49 1.88154 0.00000 0.00000 0.00008 0.00007 1.88161 A50 1.95701 0.00000 -0.00002 0.00001 -0.00002 1.95700 A51 1.93658 0.00001 -0.00001 0.00001 0.00000 1.93658 A52 1.93419 0.00001 0.00000 0.00005 0.00005 1.93424 A53 1.87310 -0.00001 0.00001 -0.00001 0.00000 1.87309 A54 1.87909 -0.00001 0.00001 -0.00003 -0.00002 1.87908 A55 1.88065 -0.00001 0.00001 -0.00003 -0.00002 1.88063 A56 2.00652 0.00001 0.00000 -0.00004 -0.00004 2.00648 A57 1.89447 0.00000 0.00002 -0.00001 0.00001 1.89448 A58 1.90443 -0.00001 -0.00006 0.00011 0.00006 1.90448 A59 1.91140 0.00000 0.00002 -0.00003 -0.00001 1.91139 A60 1.89392 0.00000 -0.00001 0.00003 0.00002 1.89395 A61 1.84644 0.00000 0.00003 -0.00007 -0.00004 1.84641 A62 1.93584 -0.00001 -0.00003 0.00003 0.00000 1.93584 A63 1.93896 0.00000 0.00000 0.00001 0.00001 1.93897 A64 1.95879 0.00001 0.00000 0.00002 0.00002 1.95880 A65 1.87716 0.00000 0.00001 -0.00001 -0.00001 1.87716 A66 1.87233 0.00000 0.00001 -0.00002 -0.00001 1.87233 A67 1.87712 0.00000 0.00001 -0.00003 -0.00002 1.87711 A68 1.94888 0.00002 -0.00002 0.00005 0.00003 1.94892 A69 1.96005 0.00000 -0.00007 0.00014 0.00007 1.96012 A70 1.91781 0.00000 -0.00001 0.00002 0.00000 1.91781 A71 1.88163 -0.00002 0.00003 -0.00009 -0.00007 1.88156 A72 1.86434 0.00000 0.00006 -0.00009 -0.00003 1.86430 A73 1.88753 0.00000 0.00002 -0.00003 -0.00001 1.88752 D1 -0.00004 0.00000 -0.00011 0.00023 0.00012 0.00008 D2 -3.13925 0.00000 -0.00006 0.00017 0.00011 -3.13913 D3 3.13763 0.00000 -0.00007 0.00014 0.00007 3.13770 D4 -0.00157 0.00000 -0.00003 0.00008 0.00006 -0.00152 D5 -0.00136 0.00000 -0.00005 0.00010 0.00005 -0.00131 D6 3.13751 0.00000 0.00003 -0.00010 -0.00007 3.13745 D7 -3.13902 0.00000 -0.00008 0.00018 0.00010 -3.13892 D8 -0.00015 0.00000 0.00000 -0.00001 -0.00001 -0.00016 D9 0.00208 0.00000 0.00023 -0.00049 -0.00026 0.00182 D10 3.09935 0.00000 -0.00014 0.00031 0.00017 3.09952 D11 3.14123 0.00000 0.00018 -0.00043 -0.00025 3.14098 D12 -0.04469 0.00000 -0.00019 0.00037 0.00018 -0.04451 D13 -0.00284 0.00000 -0.00021 0.00045 0.00024 -0.00260 D14 3.14129 0.00000 -0.00028 0.00062 0.00034 -3.14156 D15 -3.10018 0.00000 0.00016 -0.00035 -0.00019 -3.10037 D16 0.04395 0.00000 0.00009 -0.00018 -0.00009 0.04386 D17 2.52747 0.00001 -0.00195 0.00004 -0.00190 2.52557 D18 -1.63765 -0.00003 -0.00181 -0.00042 -0.00223 -1.63988 D19 0.39938 0.00000 -0.00190 -0.00015 -0.00204 0.39734 D20 -0.66090 0.00001 -0.00234 0.00089 -0.00145 -0.66235 D21 1.45716 -0.00003 -0.00221 0.00043 -0.00177 1.45539 D22 -2.78899 0.00000 -0.00229 0.00070 -0.00158 -2.79058 D23 0.00155 0.00000 0.00007 -0.00015 -0.00008 0.00147 D24 -3.13693 0.00000 0.00003 -0.00006 -0.00003 -3.13696 D25 3.14066 0.00000 0.00014 -0.00031 -0.00017 3.14049 D26 0.00218 0.00000 0.00010 -0.00022 -0.00012 0.00206 D27 0.00063 0.00000 0.00007 -0.00014 -0.00007 0.00056 D28 -3.13839 0.00000 -0.00001 0.00005 0.00004 -3.13835 D29 3.13917 0.00000 0.00010 -0.00022 -0.00012 3.13905 D30 0.00015 0.00000 0.00002 -0.00003 -0.00001 0.00014 D31 0.00058 0.00000 -0.00005 0.00012 0.00007 0.00065 D32 3.13948 0.00000 0.00003 -0.00008 -0.00004 3.13944 D33 -1.07116 -0.00001 -0.00151 -0.00058 -0.00210 -1.07326 D34 3.06542 0.00000 -0.00118 -0.00140 -0.00258 3.06285 D35 1.09111 0.00000 -0.00119 -0.00140 -0.00259 1.08852 D36 3.09041 0.00000 -0.00168 -0.00014 -0.00182 3.08859 D37 0.94382 0.00000 -0.00135 -0.00096 -0.00231 0.94151 D38 -1.03049 0.00001 -0.00136 -0.00096 -0.00232 -1.03282 D39 1.07843 -0.00004 -0.00153 -0.00069 -0.00222 1.07621 D40 -1.06817 -0.00004 -0.00120 -0.00151 -0.00271 -1.07087 D41 -3.04248 -0.00003 -0.00121 -0.00151 -0.00272 -3.04520 D42 -1.08854 -0.00003 -0.00241 -0.00226 -0.00467 -1.09321 D43 3.04292 -0.00002 -0.00239 -0.00216 -0.00455 3.03837 D44 1.05868 -0.00002 -0.00241 -0.00215 -0.00456 1.05412 D45 1.05346 -0.00001 -0.00215 -0.00298 -0.00513 1.04833 D46 -1.09826 0.00000 -0.00214 -0.00287 -0.00501 -1.10327 D47 -3.08250 0.00000 -0.00215 -0.00287 -0.00502 -3.08752 D48 3.10031 0.00000 -0.00233 -0.00231 -0.00465 3.09566 D49 0.94858 0.00002 -0.00232 -0.00221 -0.00453 0.94406 D50 -1.03566 0.00002 -0.00233 -0.00221 -0.00454 -1.04019 D51 -1.16011 0.00001 -0.00051 -0.00082 -0.00133 -1.16145 D52 0.95593 0.00000 -0.00054 -0.00081 -0.00135 0.95457 D53 3.05764 0.00000 -0.00057 -0.00075 -0.00132 3.05633 D54 2.96839 -0.00001 -0.00065 -0.00044 -0.00109 2.96730 D55 -1.19876 -0.00002 -0.00067 -0.00043 -0.00110 -1.19987 D56 0.90296 -0.00002 -0.00070 -0.00037 -0.00107 0.90189 D57 0.91750 0.00001 -0.00053 -0.00074 -0.00127 0.91623 D58 3.03354 0.00001 -0.00056 -0.00073 -0.00129 3.03225 D59 -1.14793 0.00001 -0.00058 -0.00067 -0.00125 -1.14918 D60 2.34847 0.00002 0.00113 0.00081 0.00193 2.35040 D61 -1.76491 0.00002 0.00108 0.00081 0.00189 -1.76302 D62 0.30191 0.00001 0.00102 0.00104 0.00205 0.30396 D63 -1.80438 0.00000 0.00082 0.00154 0.00236 -1.80202 D64 0.36543 0.00000 0.00078 0.00154 0.00232 0.36775 D65 2.43225 0.00000 0.00071 0.00177 0.00248 2.43473 D66 0.18637 0.00000 0.00085 0.00151 0.00236 0.18873 D67 2.35618 0.00000 0.00080 0.00151 0.00232 2.35849 D68 -1.86018 -0.00001 0.00074 0.00174 0.00248 -1.85771 D69 3.12876 0.00001 -0.00002 -0.00041 -0.00042 3.12834 D70 1.04656 0.00000 -0.00003 -0.00039 -0.00042 1.04614 D71 -1.07579 0.00001 -0.00004 -0.00036 -0.00040 -1.07619 D72 -1.01438 -0.00001 -0.00005 -0.00048 -0.00053 -1.01491 D73 -3.09658 -0.00001 -0.00007 -0.00046 -0.00053 -3.09712 D74 1.06425 -0.00001 -0.00007 -0.00043 -0.00051 1.06375 D75 0.99169 0.00000 -0.00002 -0.00047 -0.00049 0.99120 D76 -1.09051 0.00000 -0.00004 -0.00045 -0.00049 -1.09100 D77 3.07033 0.00000 -0.00004 -0.00042 -0.00047 3.06986 D78 -3.12467 -0.00001 -0.00006 -0.00012 -0.00018 -3.12485 D79 -1.03038 -0.00001 -0.00007 -0.00012 -0.00020 -1.03058 D80 1.05823 -0.00001 -0.00007 -0.00012 -0.00018 1.05805 D81 0.98514 0.00001 0.00005 -0.00026 -0.00022 0.98493 D82 3.07943 0.00001 0.00004 -0.00027 -0.00023 3.07920 D83 -1.11514 0.00001 0.00004 -0.00027 -0.00022 -1.11536 D84 -1.06836 0.00000 0.00000 -0.00027 -0.00027 -1.06863 D85 1.02593 0.00000 -0.00001 -0.00027 -0.00028 1.02565 D86 3.11455 0.00000 0.00000 -0.00027 -0.00027 3.11428 D87 2.96209 -0.00001 -0.00145 -0.00124 -0.00269 2.95940 D88 -1.17408 0.00000 -0.00141 -0.00131 -0.00272 -1.17681 D89 0.83027 -0.00001 -0.00140 -0.00134 -0.00273 0.82753 D90 -1.15696 -0.00001 -0.00148 -0.00131 -0.00280 -1.15976 D91 0.99005 0.00000 -0.00144 -0.00139 -0.00283 0.98722 D92 2.99440 -0.00001 -0.00143 -0.00141 -0.00284 2.99156 D93 0.89111 0.00000 -0.00139 -0.00142 -0.00281 0.88830 D94 3.03812 0.00001 -0.00134 -0.00150 -0.00284 3.03527 D95 -1.24072 0.00000 -0.00133 -0.00152 -0.00285 -1.24357 D96 -3.08671 0.00001 0.00016 -0.00030 -0.00013 -3.08684 D97 -0.99982 0.00000 0.00015 -0.00029 -0.00014 -0.99996 D98 1.10247 0.00001 0.00017 -0.00031 -0.00014 1.10234 D99 1.05855 0.00000 0.00012 -0.00023 -0.00011 1.05843 D100 -3.13775 -0.00001 0.00011 -0.00022 -0.00012 -3.13787 D101 -1.03546 0.00000 0.00013 -0.00024 -0.00012 -1.03557 D102 -0.94923 0.00000 0.00008 -0.00016 -0.00007 -0.94930 D103 1.13766 0.00000 0.00007 -0.00015 -0.00008 1.13759 D104 -3.04323 0.00000 0.00009 -0.00017 -0.00008 -3.04330 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.016378 0.001800 NO RMS Displacement 0.003258 0.001200 NO Predicted change in Energy=-1.707477D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012846 -0.020617 -0.019066 2 6 0 -0.010871 1.375045 -0.014882 3 6 0 1.177221 2.120748 -0.004549 4 6 0 2.375593 1.381932 -0.000882 5 6 0 2.394371 -0.009656 -0.004020 6 6 0 1.193149 -0.722821 -0.012842 7 8 0 1.262555 -2.089157 -0.011694 8 6 0 1.173115 3.662399 -0.055032 9 6 0 2.328296 4.267400 0.796235 10 6 0 1.316304 4.141962 -1.538363 11 6 0 2.598259 3.779344 -2.294383 12 6 0 2.314150 3.961001 2.321857 13 6 0 3.716611 3.555823 2.805586 14 6 0 1.765739 5.154845 3.135736 15 6 0 1.481325 4.855301 4.611820 16 6 0 -0.172998 4.232776 0.445260 17 1 0 -0.958198 -0.560010 -0.023449 18 1 0 -0.970571 1.878641 -0.017639 19 1 0 3.328774 1.898082 0.007064 20 1 0 3.331443 -0.556711 0.003226 21 1 0 0.365900 -2.448929 -0.016389 22 1 0 2.310979 5.355809 0.646437 23 1 0 3.284806 3.940134 0.378194 24 1 0 1.201705 5.234844 -1.542575 25 1 0 0.458332 3.744474 -2.095624 26 1 0 2.549003 4.168132 -3.316940 27 1 0 2.739373 2.696903 -2.359955 28 1 0 3.491146 4.208865 -1.829072 29 1 0 1.648959 3.103271 2.493602 30 1 0 3.731545 3.318206 3.873505 31 1 0 4.075125 2.671190 2.269866 32 1 0 4.437262 4.365436 2.634534 33 1 0 2.480694 5.987070 3.060910 34 1 0 0.841514 5.512924 2.669066 35 1 0 1.044937 5.727066 5.110586 36 1 0 0.772765 4.025333 4.716595 37 1 0 2.388199 4.586358 5.161876 38 1 0 -0.996075 3.976489 -0.229156 39 1 0 -0.432791 3.868803 1.443419 40 1 0 -0.123201 5.325497 0.483137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395669 0.000000 3 C 2.449881 1.402763 0.000000 4 C 2.769859 2.386515 1.407820 0.000000 5 C 2.407289 2.775374 2.453584 1.391718 0.000000 6 C 1.395548 2.418824 2.843626 2.414187 1.397002 7 O 2.430136 3.690842 4.210776 3.645192 2.367570 8 C 3.869419 2.575932 1.542482 2.578646 3.870149 9 C 4.953056 3.807274 2.564048 2.993921 4.351780 10 C 4.626226 3.426109 2.541109 3.332222 4.555476 11 C 5.141463 4.217149 3.164431 3.325254 4.432139 12 C 5.171858 4.189659 3.176681 3.471382 4.602420 13 C 5.888840 5.157999 4.050284 3.794786 4.728092 14 C 6.316767 5.231599 4.406074 4.944206 6.076621 15 C 6.888558 5.978729 5.374116 5.843033 6.768120 16 C 4.281658 2.899076 2.546779 3.849893 4.979103 17 H 1.088418 2.154516 3.427366 3.858213 3.397497 18 H 2.127069 1.083808 2.161434 3.382870 3.858586 19 H 3.853378 3.380426 2.163075 1.083988 2.124311 20 H 3.387059 3.860449 3.436498 2.161481 1.085093 21 H 2.457672 3.842490 4.641156 4.326037 3.172522 22 H 5.894829 4.655621 3.489241 4.026773 5.405392 23 H 5.169127 4.194720 2.810439 2.741308 4.066916 24 H 5.605005 4.324608 3.473286 4.312744 5.594138 25 H 4.325507 3.188077 2.743334 3.693973 4.713443 26 H 5.914783 5.025722 4.128619 4.334654 5.334160 27 H 4.520994 3.848444 2.884477 2.725199 3.604846 28 H 5.782958 4.856537 3.611559 3.546588 4.725426 29 H 4.339789 3.469047 2.725554 3.116642 4.060058 30 H 6.349828 5.735949 4.795600 4.538573 5.281847 31 H 5.403383 4.857512 3.724754 3.115589 3.896464 32 H 6.788411 5.978941 4.757231 4.482990 5.502437 33 H 7.196965 6.077760 5.103384 5.531087 6.735130 34 H 6.210963 5.005215 4.332179 5.152390 6.328953 35 H 7.776123 6.806264 6.260002 6.839440 7.803214 36 H 6.278008 5.479506 5.106881 5.640144 6.418330 37 H 7.336989 6.547281 5.851295 6.076396 6.914469 38 H 4.121617 2.789991 2.866607 4.260514 5.237858 39 H 4.176458 2.919501 2.782884 4.019646 5.013020 40 H 5.370784 3.983304 3.492757 4.693607 5.919404 6 7 8 9 10 6 C 0.000000 7 O 1.368098 0.000000 8 C 4.385468 5.752414 0.000000 9 C 5.181261 6.495720 1.557282 0.000000 10 C 5.099852 6.415641 1.565488 2.547589 0.000000 11 C 5.239203 6.436931 2.656954 3.140541 1.531818 12 C 5.352163 6.569302 2.653437 1.556151 3.991208 13 C 5.711233 6.769435 3.829343 2.543866 4.997492 14 C 6.692410 7.914232 3.572058 2.564624 4.803658 15 C 7.251620 8.345672 4.826751 3.952427 6.193613 16 C 5.160829 6.498958 1.545200 2.526036 2.482142 17 H 2.157525 2.696326 4.729929 5.897187 5.438461 18 H 3.383683 4.553055 2.789010 4.153442 3.558794 19 H 3.380891 4.490845 2.786312 2.690245 3.387237 20 H 2.144796 2.574667 4.739479 4.990713 5.339925 21 H 1.914107 0.966151 6.164529 7.044178 6.830777 22 H 6.215620 7.547175 2.157413 1.098805 2.690010 23 H 5.125533 6.371332 2.173490 1.093970 2.754800 24 H 6.150929 7.482532 2.164760 2.770412 1.098883 25 H 4.983439 6.246662 2.163716 3.483255 1.097567 26 H 6.056139 7.192584 3.576153 4.120287 2.164155 27 H 4.426540 5.531879 2.949239 3.549222 2.188226 28 H 5.735940 6.923479 2.969699 2.871912 2.195205 29 H 4.596629 5.778159 2.652279 2.167430 4.176874 30 H 6.154433 7.101426 4.700792 3.512787 5.983334 31 H 5.003583 5.981385 3.848286 2.787631 4.927156 32 H 6.589630 7.664402 4.287503 2.799409 5.215687 33 H 7.491886 8.726408 4.101580 2.847673 5.090535 34 H 6.797116 8.071889 3.309851 2.696173 4.450553 35 H 8.238477 9.347644 5.564431 4.731940 6.840666 36 H 6.714854 7.744908 4.802128 4.224631 6.279613 37 H 7.509543 8.520294 5.435648 4.377688 6.799974 38 H 5.188738 6.476168 2.198717 3.491060 2.662424 39 H 5.084032 6.363084 2.206104 2.863796 3.467704 40 H 6.209744 7.559250 2.176225 2.688389 2.749435 11 12 13 14 15 11 C 0.000000 12 C 4.628541 0.000000 13 C 5.225932 1.537875 0.000000 14 C 5.663152 1.545450 2.543968 0.000000 15 C 7.078197 2.595630 3.153985 1.532789 0.000000 16 C 3.923151 3.127520 4.599833 3.442031 4.525986 17 H 6.052728 6.053781 6.840859 7.075298 7.534095 18 H 4.640342 4.538596 5.723042 5.307040 6.025296 19 H 3.060957 3.262418 3.275706 4.778930 5.775984 20 H 4.961647 5.178867 4.991444 6.699696 7.345199 21 H 6.997433 7.095793 7.432890 8.349420 8.718731 22 H 3.349059 2.180030 3.142877 2.556224 4.082045 23 H 2.764031 2.172657 2.495272 3.374481 4.691872 24 H 2.152687 4.218299 5.296260 4.712868 6.172424 25 H 2.149420 4.796362 5.888449 5.573651 6.875337 26 H 1.095082 5.647485 6.262871 6.574506 8.029780 27 H 1.093569 4.868072 5.326871 6.098529 7.405877 28 H 1.094646 4.321686 4.685868 5.340527 6.778079 29 H 4.927783 1.098943 2.139468 2.152889 2.754008 30 H 6.288071 2.197682 1.094137 2.789613 2.823342 31 H 4.923567 2.183427 1.094579 3.500220 4.121030 32 H 5.293360 2.183791 1.097302 2.830443 3.589873 33 H 5.793707 2.163074 2.739278 1.099708 2.164476 34 H 5.543219 2.167411 3.480670 1.095533 2.148516 35 H 7.812810 3.536508 4.143085 2.178766 1.095068 36 H 7.248914 2.848644 3.540991 2.181951 1.096304 37 H 7.502746 2.908997 2.894613 2.194511 1.094218 38 H 4.150092 4.179174 5.621034 4.509838 5.508618 39 H 4.813152 2.885452 4.378469 3.058002 3.830899 40 H 4.184680 3.344162 4.823865 3.260904 4.454393 16 17 18 19 20 16 C 0.000000 17 H 4.879244 0.000000 18 H 2.528309 2.438690 0.000000 19 H 4.231456 4.941789 4.299460 0.000000 20 H 5.951108 4.289725 4.943551 2.454797 0.000000 21 H 6.719279 2.306794 4.529240 5.260768 3.517857 22 H 2.733462 6.792141 4.827034 3.660680 6.034315 23 H 3.470813 6.198040 4.744962 2.075969 4.512693 24 H 2.616378 6.368144 4.278820 4.249681 6.361399 25 H 2.663289 4.982875 3.137055 4.008728 5.582126 26 H 4.644095 6.745581 5.339902 4.100021 5.827508 27 H 4.325510 5.453326 4.463146 2.566766 4.064624 28 H 4.312669 6.767504 5.349593 2.955922 5.108183 29 H 2.964964 5.152906 3.829880 3.233749 4.735841 30 H 5.275866 7.226375 6.270825 4.138640 5.491277 31 H 4.879989 6.405801 5.596415 2.504996 4.013735 32 H 5.105391 7.774052 6.516351 3.770966 5.689829 33 H 4.118405 8.012709 6.186103 5.173494 7.272845 34 H 2.759226 6.882523 4.869296 5.132231 7.081449 35 H 5.047924 8.360513 6.720962 6.776648 8.414219 36 H 4.379704 6.818330 5.482744 5.765246 7.053922 37 H 5.378775 8.035613 6.740953 5.889278 7.345240 38 H 1.094520 4.541318 2.108638 4.804154 6.271468 39 H 1.093751 4.694905 2.526784 4.482882 5.985715 40 H 1.094511 5.965990 3.584637 4.887735 6.838512 21 22 23 24 25 21 H 0.000000 22 H 8.070725 0.000000 23 H 7.035328 1.739088 0.000000 24 H 7.878336 2.457009 3.115275 0.000000 25 H 6.533758 3.680707 3.761251 1.754899 0.000000 26 H 7.710063 4.144344 3.774573 2.470113 2.458049 27 H 6.132313 4.036297 3.056236 3.077934 2.523970 28 H 7.574906 2.972612 2.233118 2.525125 3.079720 29 H 6.226814 2.987342 2.802014 4.586323 4.784321 30 H 7.727787 4.072322 3.578208 6.277541 6.821007 31 H 6.723164 3.599293 2.411068 5.418816 5.769803 32 H 8.368928 3.074809 2.569068 5.354712 6.212236 33 H 9.225410 2.501394 3.468935 4.836707 5.975704 34 H 8.415995 2.505002 3.700194 4.236152 5.096716 35 H 9.674391 4.655031 5.532239 6.673185 7.496949 36 H 8.030115 4.549995 5.013914 6.389375 6.825254 37 H 8.966571 4.581179 4.909697 6.839442 7.556750 38 H 6.571623 3.688603 4.323902 2.852851 2.377568 39 H 6.533198 3.220968 3.867857 3.667943 3.651628 40 H 7.805795 2.439839 3.680319 2.422210 3.080231 26 27 28 29 30 26 H 0.000000 27 H 1.765383 0.000000 28 H 1.761546 1.770036 0.000000 29 H 5.975483 4.991107 4.827163 0.000000 30 H 7.336435 6.342432 5.776716 2.507488 0.000000 31 H 5.981829 4.818727 4.416646 2.474477 1.763048 32 H 6.246959 5.532789 4.565461 3.063912 1.769118 33 H 6.632509 6.346487 5.300467 3.054491 3.057413 34 H 6.368378 6.068187 5.380926 2.547387 3.823577 35 H 8.701475 8.237838 7.513170 3.754697 3.814556 36 H 8.228797 7.463902 7.090066 2.561175 3.156772 37 H 8.490647 7.763460 7.087478 3.140973 2.252263 38 H 4.705179 4.486782 4.769579 3.895141 6.294089 39 H 5.625096 5.089364 5.120754 2.454099 4.852852 40 H 4.787562 4.815289 4.433586 3.481495 5.512067 31 32 33 34 35 31 H 0.000000 32 H 1.770479 0.000000 33 H 3.763379 2.576752 0.000000 34 H 4.323315 3.774562 1.750790 0.000000 35 H 5.156559 4.415058 2.515983 2.459321 0.000000 36 H 4.327328 4.228378 3.083298 2.531804 1.767824 37 H 3.857112 3.261123 2.526778 3.076502 1.763008 38 H 5.802239 6.154117 5.191810 3.759928 5.978553 39 H 4.736939 5.038136 3.948636 2.414373 4.368631 40 H 5.278606 5.133035 3.723286 2.396683 4.789477 36 37 38 39 40 36 H 0.000000 37 H 1.767102 0.000000 38 H 5.252775 6.394410 0.000000 39 H 3.491640 4.722266 1.768161 0.000000 40 H 4.518335 5.361349 1.757582 1.771989 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.800772 -0.654638 1.256670 2 6 0 -1.609545 0.061584 1.382754 3 6 0 -0.805771 0.375863 0.276897 4 6 0 -1.268484 -0.070428 -0.975573 5 6 0 -2.452859 -0.786518 -1.121691 6 6 0 -3.229956 -1.084626 0.000300 7 8 0 -4.383694 -1.793978 -0.193096 8 6 0 0.481341 1.214452 0.416050 9 6 0 1.585817 0.738748 -0.573376 10 6 0 0.159725 2.722847 0.147609 11 6 0 -0.355055 3.115910 -1.240543 12 6 0 2.094056 -0.723175 -0.411887 13 6 0 2.186264 -1.418457 -1.780514 14 6 0 3.446986 -0.774946 0.333308 15 6 0 3.898864 -2.176974 0.757059 16 6 0 1.035005 1.150558 1.857236 17 1 0 -3.392426 -0.880158 2.141961 18 1 0 -1.313920 0.373407 2.377748 19 1 0 -0.693751 0.139651 -1.870323 20 1 0 -2.786344 -1.123424 -2.097759 21 1 0 -4.815807 -1.929102 0.660407 22 1 0 2.434834 1.429159 -0.474004 23 1 0 1.227247 0.877883 -1.597505 24 1 0 1.072769 3.296109 0.360365 25 1 0 -0.578510 3.038783 0.895839 26 1 0 -0.547539 4.193426 -1.273918 27 1 0 -1.290834 2.606335 -1.486598 28 1 0 0.368787 2.893318 -2.030958 29 1 0 1.358788 -1.278020 0.187450 30 1 0 2.525728 -2.455010 -1.694156 31 1 0 1.211218 -1.435219 -2.277615 32 1 0 2.888521 -0.891896 -2.439028 33 1 0 4.216361 -0.318713 -0.306435 34 1 0 3.389034 -0.143313 1.226546 35 1 0 4.833561 -2.131216 1.325762 36 1 0 3.147429 -2.657985 1.394128 37 1 0 4.072507 -2.833036 -0.101278 38 1 0 0.362624 1.637704 2.570376 39 1 0 1.193803 0.122711 2.195767 40 1 0 1.991790 1.679231 1.912205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6589208 0.3265668 0.2783703 Standard basis: 6-31G(d,p) (6D, 7F) There are 360 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. 360 basis functions, 616 primitive gaussians, 360 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1146.2809754633 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 360 RedAO= T NBF= 360 NBsUse= 360 1.00D-06 NBFU= 360 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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(RB+HF-LYP) = -661.314242507 A.U. after 8 cycles Convg = 0.3798D-08 -V/T = 2.0099 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012784 0.000012837 -0.000001874 2 6 -0.000005603 -0.000003396 -0.000017855 3 6 0.000024300 -0.000007839 0.000003801 4 6 -0.000002450 -0.000001098 0.000003620 5 6 -0.000001647 -0.000005237 -0.000005621 6 6 0.000002767 -0.000020230 -0.000000665 7 8 0.000011362 0.000010584 -0.000006134 8 6 0.000014906 0.000015654 0.000020046 9 6 0.000002251 -0.000005440 0.000010207 10 6 -0.000017556 -0.000000893 -0.000008185 11 6 -0.000001929 -0.000009384 0.000005759 12 6 -0.000018239 -0.000006414 -0.000001497 13 6 -0.000001164 0.000007567 -0.000007346 14 6 0.000004062 0.000001223 0.000001932 15 6 0.000012025 -0.000005491 -0.000005859 16 6 0.000003719 -0.000023812 -0.000004865 17 1 -0.000001966 0.000002061 -0.000001954 18 1 -0.000007691 0.000012037 -0.000001229 19 1 0.000000454 -0.000008071 0.000000382 20 1 0.000002091 0.000000422 -0.000004385 21 1 -0.000005777 0.000007171 -0.000006039 22 1 0.000000246 0.000011480 0.000017884 23 1 -0.000000546 0.000012686 -0.000000810 24 1 0.000019032 0.000011725 0.000004038 25 1 -0.000018063 0.000022609 0.000009701 26 1 -0.000005915 -0.000001063 -0.000002721 27 1 -0.000000080 -0.000006067 0.000000175 28 1 -0.000001313 0.000006681 0.000000015 29 1 -0.000010740 -0.000003485 -0.000015853 30 1 -0.000003215 0.000001193 0.000005528 31 1 0.000002868 -0.000007650 -0.000001953 32 1 0.000010153 -0.000000707 0.000001028 33 1 -0.000002485 0.000011416 -0.000006425 34 1 0.000000671 -0.000005031 0.000015565 35 1 0.000004617 -0.000000957 0.000004056 36 1 -0.000001954 -0.000006280 0.000002749 37 1 0.000008376 -0.000012197 0.000005122 38 1 -0.000008535 -0.000012534 -0.000006639 39 1 0.000004415 0.000001524 0.000000802 40 1 0.000001336 0.000004403 -0.000004503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024300 RMS 0.000008804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051432 RMS 0.000009605 Search for a local minimum. Step number 8 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Trust test= 3.53D+00 RLast= 2.02D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00240 0.00260 0.00286 0.00318 0.00379 Eigenvalues --- 0.00428 0.00439 0.00463 0.00727 0.01475 Eigenvalues --- 0.02103 0.02152 0.02164 0.02185 0.02191 Eigenvalues --- 0.02197 0.02203 0.02221 0.02233 0.03119 Eigenvalues --- 0.03300 0.03516 0.03737 0.04491 0.04663 Eigenvalues --- 0.04737 0.04765 0.04849 0.05035 0.05281 Eigenvalues --- 0.05364 0.05410 0.05428 0.05488 0.05552 Eigenvalues --- 0.05566 0.05593 0.05667 0.06845 0.08733 Eigenvalues --- 0.09078 0.09254 0.12496 0.12819 0.12938 Eigenvalues --- 0.14758 0.15607 0.15839 0.15964 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16031 0.16141 0.16422 0.16914 0.17043 Eigenvalues --- 0.19036 0.21756 0.22018 0.22277 0.22665 Eigenvalues --- 0.23890 0.24975 0.25341 0.27360 0.28090 Eigenvalues --- 0.28609 0.28668 0.29197 0.29530 0.29893 Eigenvalues --- 0.30106 0.32488 0.33531 0.33858 0.33881 Eigenvalues --- 0.33892 0.33942 0.34067 0.34167 0.34272 Eigenvalues --- 0.34367 0.34400 0.34423 0.34428 0.34443 Eigenvalues --- 0.34464 0.34490 0.34493 0.34529 0.34679 Eigenvalues --- 0.34797 0.35142 0.35315 0.35527 0.36253 Eigenvalues --- 0.37157 0.42498 0.42954 0.44593 0.46100 Eigenvalues --- 0.47028 0.47880 0.49302 0.548061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.36710983D-07. Quartic linear search produced a step of -0.19988. Iteration 1 RMS(Cart)= 0.00147346 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63743 -0.00001 0.00000 0.00001 0.00001 2.63744 R2 2.63720 0.00002 -0.00002 0.00006 0.00004 2.63725 R3 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R4 2.65084 0.00000 -0.00001 0.00003 0.00002 2.65086 R5 2.04810 0.00001 -0.00001 0.00005 0.00004 2.04814 R6 2.66039 0.00001 0.00000 0.00003 0.00002 2.66042 R7 2.91487 0.00001 0.00002 0.00000 0.00002 2.91489 R8 2.62997 0.00000 -0.00001 0.00005 0.00004 2.63001 R9 2.04844 0.00000 -0.00001 0.00001 0.00000 2.04844 R10 2.63995 0.00000 -0.00001 0.00002 0.00000 2.63995 R11 2.05053 0.00000 0.00000 0.00001 0.00001 2.05054 R12 2.58533 -0.00002 -0.00001 0.00007 0.00007 2.58540 R13 1.82576 0.00000 0.00000 0.00002 0.00001 1.82577 R14 2.94284 0.00001 0.00000 0.00003 0.00004 2.94287 R15 2.95834 0.00000 -0.00001 0.00003 0.00002 2.95837 R16 2.92001 -0.00002 -0.00003 0.00005 0.00002 2.92003 R17 2.94070 -0.00002 -0.00001 0.00000 -0.00001 2.94069 R18 2.07644 0.00001 -0.00001 0.00003 0.00002 2.07646 R19 2.06730 0.00000 -0.00001 0.00001 0.00000 2.06730 R20 2.89472 0.00000 -0.00001 0.00006 0.00005 2.89477 R21 2.07659 0.00001 0.00000 0.00002 0.00002 2.07660 R22 2.07410 0.00000 0.00000 0.00001 0.00001 2.07411 R23 2.06940 0.00000 0.00000 0.00001 0.00001 2.06941 R24 2.06655 0.00001 0.00000 0.00003 0.00002 2.06657 R25 2.06858 0.00000 -0.00001 0.00002 0.00001 2.06859 R26 2.90616 0.00000 -0.00001 0.00005 0.00005 2.90621 R27 2.92048 0.00000 -0.00001 0.00005 0.00003 2.92051 R28 2.07670 0.00001 -0.00001 0.00003 0.00002 2.07673 R29 2.06762 0.00000 0.00000 0.00001 0.00001 2.06763 R30 2.06846 0.00001 -0.00001 0.00002 0.00001 2.06847 R31 2.07360 0.00001 -0.00001 0.00003 0.00002 2.07362 R32 2.89655 0.00000 -0.00001 0.00005 0.00004 2.89659 R33 2.07815 0.00001 -0.00001 0.00003 0.00003 2.07817 R34 2.07026 -0.00001 0.00000 -0.00002 -0.00002 2.07024 R35 2.06938 0.00000 0.00000 0.00001 0.00001 2.06939 R36 2.07171 0.00000 0.00000 0.00002 0.00001 2.07173 R37 2.06777 0.00001 -0.00001 0.00003 0.00002 2.06779 R38 2.06834 0.00001 -0.00001 0.00004 0.00004 2.06838 R39 2.06689 0.00000 0.00000 0.00000 0.00000 2.06689 R40 2.06833 0.00000 0.00000 0.00000 0.00000 2.06833 A1 2.09663 0.00000 0.00000 -0.00004 -0.00003 2.09660 A2 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A3 2.09583 0.00000 -0.00001 0.00004 0.00003 2.09586 A4 2.13272 0.00000 0.00001 -0.00001 0.00000 2.13272 A5 2.05261 0.00001 -0.00001 0.00006 0.00005 2.05267 A6 2.09785 -0.00001 0.00000 -0.00005 -0.00005 2.09780 A7 2.02862 0.00000 -0.00002 0.00005 0.00003 2.02865 A8 2.12800 -0.00005 0.00001 -0.00028 -0.00027 2.12773 A9 2.12570 0.00005 0.00000 0.00023 0.00023 2.12594 A10 2.13675 0.00000 0.00001 -0.00004 -0.00003 2.13673 A11 2.09283 0.00001 0.00000 0.00006 0.00006 2.09288 A12 2.05360 -0.00001 -0.00001 -0.00002 -0.00003 2.05358 A13 2.09308 0.00000 0.00000 -0.00001 -0.00001 2.09307 A14 2.11267 0.00000 0.00000 -0.00001 0.00000 2.11267 A15 2.07743 0.00000 0.00000 0.00002 0.00002 2.07744 A16 2.07856 0.00000 -0.00001 0.00005 0.00004 2.07860 A17 2.14882 0.00000 0.00000 -0.00001 -0.00001 2.14881 A18 2.05580 -0.00001 0.00000 -0.00004 -0.00003 2.05577 A19 1.90161 -0.00001 0.00000 -0.00008 -0.00008 1.90152 A20 1.94811 0.00002 0.00006 0.00012 0.00019 1.94830 A21 1.91446 -0.00001 0.00000 -0.00014 -0.00014 1.91432 A22 1.93976 -0.00002 0.00002 -0.00029 -0.00026 1.93950 A23 1.90825 0.00000 0.00002 0.00004 0.00006 1.90831 A24 1.90268 0.00001 -0.00007 0.00025 0.00018 1.90287 A25 1.84771 0.00000 -0.00004 0.00001 -0.00003 1.84768 A26 2.04056 0.00001 0.00001 0.00005 0.00006 2.04062 A27 1.87403 0.00001 -0.00003 0.00015 0.00012 1.87415 A28 1.90020 -0.00001 0.00002 -0.00005 -0.00003 1.90017 A29 1.90556 -0.00001 -0.00006 0.00006 0.00000 1.90556 A30 1.90041 -0.00001 0.00005 -0.00017 -0.00012 1.90030 A31 1.83176 0.00000 0.00000 -0.00004 -0.00004 1.83172 A32 2.06198 -0.00002 0.00002 -0.00014 -0.00012 2.06186 A33 1.87418 0.00001 0.00000 0.00007 0.00007 1.87425 A34 1.87406 0.00000 -0.00001 -0.00003 -0.00003 1.87403 A35 1.89739 0.00000 0.00001 0.00001 0.00002 1.89741 A36 1.89429 0.00001 -0.00002 0.00009 0.00007 1.89436 A37 1.85116 0.00000 0.00000 0.00001 0.00001 1.85117 A38 1.91683 0.00000 -0.00001 0.00002 0.00001 1.91684 A39 1.95185 0.00000 0.00000 -0.00001 -0.00002 1.95183 A40 1.96054 0.00000 0.00000 -0.00003 -0.00002 1.96052 A41 1.87678 0.00000 0.00001 -0.00002 -0.00002 1.87676 A42 1.86953 0.00000 0.00000 0.00003 0.00003 1.86956 A43 1.88454 0.00000 0.00000 0.00002 0.00002 1.88456 A44 1.93046 -0.00001 0.00003 -0.00015 -0.00013 1.93033 A45 1.94703 0.00003 -0.00002 0.00014 0.00012 1.94715 A46 1.88851 -0.00001 0.00000 0.00002 0.00002 1.88853 A47 1.94066 -0.00002 0.00000 -0.00016 -0.00016 1.94050 A48 1.87256 0.00001 0.00001 0.00004 0.00005 1.87261 A49 1.88161 0.00000 -0.00001 0.00013 0.00011 1.88172 A50 1.95700 -0.00001 0.00000 -0.00006 -0.00006 1.95694 A51 1.93658 0.00000 0.00000 0.00003 0.00003 1.93661 A52 1.93424 0.00001 -0.00001 0.00006 0.00005 1.93429 A53 1.87309 0.00000 0.00000 0.00000 0.00000 1.87309 A54 1.87908 0.00000 0.00000 -0.00002 -0.00002 1.87906 A55 1.88063 0.00000 0.00000 0.00000 0.00000 1.88063 A56 2.00648 -0.00003 0.00001 -0.00012 -0.00011 2.00636 A57 1.89448 0.00001 0.00000 0.00002 0.00002 1.89450 A58 1.90448 0.00002 -0.00001 0.00013 0.00012 1.90460 A59 1.91139 0.00001 0.00000 -0.00002 -0.00002 1.91137 A60 1.89395 0.00001 0.00000 0.00003 0.00003 1.89397 A61 1.84641 -0.00001 0.00001 -0.00003 -0.00002 1.84638 A62 1.93584 0.00000 0.00000 0.00000 0.00000 1.93583 A63 1.93897 0.00000 0.00000 0.00000 0.00000 1.93896 A64 1.95880 0.00000 0.00000 -0.00001 -0.00001 1.95879 A65 1.87716 0.00000 0.00000 0.00001 0.00002 1.87717 A66 1.87233 0.00000 0.00000 0.00001 0.00001 1.87234 A67 1.87711 0.00000 0.00000 -0.00001 -0.00001 1.87710 A68 1.94892 -0.00001 -0.00001 -0.00004 -0.00005 1.94887 A69 1.96012 0.00000 -0.00001 0.00003 0.00001 1.96013 A70 1.91781 0.00000 0.00000 0.00000 0.00000 1.91781 A71 1.88156 0.00000 0.00001 -0.00004 -0.00002 1.88153 A72 1.86430 0.00001 0.00001 0.00000 0.00001 1.86431 A73 1.88752 0.00000 0.00000 0.00005 0.00005 1.88757 D1 0.00008 0.00000 -0.00002 0.00001 -0.00001 0.00007 D2 -3.13913 0.00000 -0.00002 0.00001 -0.00001 -3.13915 D3 3.13770 0.00000 -0.00001 0.00002 0.00000 3.13770 D4 -0.00152 0.00000 -0.00001 0.00001 0.00000 -0.00152 D5 -0.00131 0.00000 -0.00001 0.00003 0.00002 -0.00129 D6 3.13745 0.00000 0.00001 0.00001 0.00003 3.13747 D7 -3.13892 0.00000 -0.00002 0.00003 0.00001 -3.13891 D8 -0.00016 0.00000 0.00000 0.00001 0.00002 -0.00015 D9 0.00182 0.00000 0.00005 -0.00007 -0.00002 0.00180 D10 3.09952 0.00000 -0.00003 -0.00001 -0.00005 3.09948 D11 3.14098 0.00000 0.00005 -0.00007 -0.00002 3.14096 D12 -0.04451 0.00000 -0.00004 -0.00001 -0.00004 -0.04455 D13 -0.00260 0.00000 -0.00005 0.00009 0.00004 -0.00256 D14 -3.14156 0.00000 -0.00007 0.00014 0.00007 -3.14149 D15 -3.10037 0.00000 0.00004 0.00004 0.00008 -3.10028 D16 0.04386 0.00000 0.00002 0.00009 0.00011 0.04397 D17 2.52557 0.00001 0.00038 0.00119 0.00157 2.52713 D18 -1.63988 0.00002 0.00045 0.00122 0.00167 -1.63821 D19 0.39734 0.00000 0.00041 0.00098 0.00139 0.39873 D20 -0.66235 0.00001 0.00029 0.00124 0.00153 -0.66081 D21 1.45539 0.00002 0.00035 0.00128 0.00163 1.45703 D22 -2.79058 0.00000 0.00032 0.00104 0.00135 -2.78922 D23 0.00147 0.00000 0.00002 -0.00005 -0.00003 0.00144 D24 -3.13696 0.00000 0.00001 -0.00002 -0.00002 -3.13698 D25 3.14049 0.00000 0.00003 -0.00009 -0.00006 3.14043 D26 0.00206 0.00000 0.00002 -0.00007 -0.00004 0.00202 D27 0.00056 0.00000 0.00001 -0.00001 0.00000 0.00056 D28 -3.13835 0.00000 -0.00001 0.00000 -0.00001 -3.13836 D29 3.13905 0.00000 0.00002 -0.00004 -0.00002 3.13903 D30 0.00014 0.00000 0.00000 -0.00003 -0.00002 0.00012 D31 0.00065 0.00000 -0.00001 0.00005 0.00004 0.00069 D32 3.13944 0.00000 0.00001 0.00004 0.00005 3.13949 D33 -1.07326 0.00001 0.00042 -0.00068 -0.00026 -1.07352 D34 3.06285 0.00001 0.00052 -0.00091 -0.00040 3.06245 D35 1.08852 0.00001 0.00052 -0.00092 -0.00040 1.08812 D36 3.08859 0.00001 0.00036 -0.00061 -0.00024 3.08835 D37 0.94151 0.00001 0.00046 -0.00084 -0.00038 0.94113 D38 -1.03282 0.00000 0.00046 -0.00085 -0.00038 -1.03320 D39 1.07621 0.00000 0.00044 -0.00078 -0.00034 1.07587 D40 -1.07087 0.00001 0.00054 -0.00102 -0.00048 -1.07135 D41 -3.04520 0.00000 0.00054 -0.00102 -0.00048 -3.04568 D42 -1.09321 0.00000 0.00093 0.00042 0.00135 -1.09186 D43 3.03837 0.00000 0.00091 0.00045 0.00136 3.03973 D44 1.05412 0.00000 0.00091 0.00042 0.00133 1.05545 D45 1.04833 0.00002 0.00103 0.00051 0.00153 1.04986 D46 -1.10327 0.00002 0.00100 0.00053 0.00153 -1.10174 D47 -3.08752 0.00002 0.00100 0.00050 0.00151 -3.08601 D48 3.09566 0.00003 0.00093 0.00083 0.00176 3.09742 D49 0.94406 0.00003 0.00090 0.00085 0.00176 0.94582 D50 -1.04019 0.00003 0.00091 0.00083 0.00173 -1.03846 D51 -1.16145 0.00002 0.00027 0.00021 0.00048 -1.16097 D52 0.95457 0.00001 0.00027 0.00015 0.00042 0.95500 D53 3.05633 0.00002 0.00026 0.00023 0.00049 3.05682 D54 2.96730 0.00000 0.00022 0.00008 0.00029 2.96759 D55 -1.19987 0.00000 0.00022 0.00002 0.00024 -1.19963 D56 0.90189 0.00000 0.00021 0.00009 0.00031 0.90219 D57 0.91623 0.00000 0.00025 -0.00010 0.00015 0.91638 D58 3.03225 -0.00001 0.00026 -0.00016 0.00010 3.03235 D59 -1.14918 0.00000 0.00025 -0.00008 0.00017 -1.14901 D60 2.35040 0.00000 -0.00039 0.00145 0.00107 2.35147 D61 -1.76302 -0.00002 -0.00038 0.00123 0.00086 -1.76217 D62 0.30396 0.00000 -0.00041 0.00148 0.00107 0.30504 D63 -1.80202 0.00001 -0.00047 0.00174 0.00127 -1.80075 D64 0.36775 -0.00001 -0.00046 0.00152 0.00106 0.36881 D65 2.43473 0.00001 -0.00050 0.00177 0.00128 2.43601 D66 0.18873 0.00000 -0.00047 0.00163 0.00116 0.18989 D67 2.35849 -0.00002 -0.00046 0.00141 0.00095 2.35944 D68 -1.85771 0.00000 -0.00050 0.00166 0.00117 -1.85654 D69 3.12834 -0.00001 0.00008 -0.00096 -0.00087 3.12746 D70 1.04614 -0.00001 0.00008 -0.00093 -0.00085 1.04529 D71 -1.07619 -0.00001 0.00008 -0.00092 -0.00084 -1.07703 D72 -1.01491 0.00000 0.00011 -0.00096 -0.00086 -1.01577 D73 -3.09712 0.00000 0.00011 -0.00093 -0.00083 -3.09794 D74 1.06375 0.00000 0.00010 -0.00093 -0.00083 1.06292 D75 0.99120 0.00000 0.00010 -0.00090 -0.00080 0.99040 D76 -1.09100 0.00000 0.00010 -0.00087 -0.00077 -1.09177 D77 3.06986 0.00000 0.00009 -0.00086 -0.00077 3.06909 D78 -3.12485 0.00000 0.00004 -0.00055 -0.00051 -3.12537 D79 -1.03058 0.00000 0.00004 -0.00058 -0.00054 -1.03112 D80 1.05805 0.00001 0.00004 -0.00052 -0.00048 1.05756 D81 0.98493 -0.00001 0.00004 -0.00050 -0.00046 0.98446 D82 3.07920 -0.00001 0.00005 -0.00053 -0.00048 3.07872 D83 -1.11536 0.00000 0.00004 -0.00048 -0.00043 -1.11579 D84 -1.06863 0.00000 0.00005 -0.00059 -0.00054 -1.06916 D85 1.02565 0.00000 0.00006 -0.00062 -0.00056 1.02509 D86 3.11428 0.00000 0.00005 -0.00056 -0.00051 3.11377 D87 2.95940 0.00002 0.00054 0.00012 0.00066 2.96006 D88 -1.17681 0.00001 0.00054 0.00003 0.00057 -1.17624 D89 0.82753 0.00002 0.00055 0.00007 0.00062 0.82815 D90 -1.15976 0.00000 0.00056 -0.00009 0.00047 -1.15929 D91 0.98722 0.00000 0.00057 -0.00019 0.00038 0.98759 D92 2.99156 0.00001 0.00057 -0.00014 0.00042 2.99198 D93 0.88830 0.00001 0.00056 -0.00006 0.00050 0.88880 D94 3.03527 0.00000 0.00057 -0.00016 0.00041 3.03568 D95 -1.24357 0.00001 0.00057 -0.00011 0.00046 -1.24312 D96 -3.08684 -0.00001 0.00003 -0.00065 -0.00062 -3.08746 D97 -0.99996 0.00000 0.00003 -0.00063 -0.00060 -1.00056 D98 1.10234 -0.00001 0.00003 -0.00065 -0.00063 1.10171 D99 1.05843 0.00000 0.00002 -0.00057 -0.00055 1.05789 D100 -3.13787 0.00000 0.00002 -0.00055 -0.00053 -3.13840 D101 -1.03557 0.00000 0.00002 -0.00058 -0.00055 -1.03612 D102 -0.94930 0.00000 0.00001 -0.00054 -0.00052 -0.94982 D103 1.13759 0.00000 0.00002 -0.00052 -0.00051 1.13708 D104 -3.04330 0.00000 0.00002 -0.00054 -0.00053 -3.04383 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006905 0.001800 NO RMS Displacement 0.001474 0.001200 NO Predicted change in Energy=-2.734204D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013114 -0.020333 -0.021249 2 6 0 -0.010815 1.375331 -0.016720 3 6 0 1.177448 2.120758 -0.004525 4 6 0 2.375673 1.381689 0.000683 5 6 0 2.394132 -0.009923 -0.002796 6 6 0 1.192749 -0.722793 -0.013503 7 8 0 1.261868 -2.089179 -0.012625 8 6 0 1.173367 3.662431 -0.054709 9 6 0 2.328605 4.267518 0.796456 10 6 0 1.316229 4.142075 -1.538059 11 6 0 2.597302 3.777806 -2.294833 12 6 0 2.314587 3.961333 2.322119 13 6 0 3.717500 3.557703 2.805910 14 6 0 1.765131 5.154757 3.135943 15 6 0 1.481822 4.855107 4.612240 16 6 0 -0.172905 4.232357 0.445704 17 1 0 -0.958586 -0.559502 -0.027103 18 1 0 -0.970385 1.879217 -0.020712 19 1 0 3.328975 1.897588 0.010169 20 1 0 3.331072 -0.557196 0.005648 21 1 0 0.365109 -2.448689 -0.018725 22 1 0 2.311489 5.355920 0.646506 23 1 0 3.285077 3.940063 0.378479 24 1 0 1.203080 5.235118 -1.542074 25 1 0 0.457370 3.745782 -2.094810 26 1 0 2.547647 4.166019 -3.317593 27 1 0 2.737336 2.695181 -2.359870 28 1 0 3.490928 4.206768 -1.830414 29 1 0 1.650269 3.102923 2.493928 30 1 0 3.732728 3.320742 3.873977 31 1 0 4.076762 2.673060 2.270693 32 1 0 4.437437 4.367856 2.634331 33 1 0 2.479099 5.987803 3.060642 34 1 0 0.840281 5.511726 2.669682 35 1 0 1.045202 5.726628 5.111234 36 1 0 0.773853 4.024687 4.717498 37 1 0 2.389222 4.586749 5.161739 38 1 0 -0.995961 3.975638 -0.228605 39 1 0 -0.432455 3.868376 1.443922 40 1 0 -0.123528 5.325105 0.483421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395672 0.000000 3 C 2.449895 1.402776 0.000000 4 C 2.769919 2.386561 1.407832 0.000000 5 C 2.407340 2.775409 2.453594 1.391739 0.000000 6 C 1.395571 2.418822 2.843606 2.414199 1.397004 7 O 2.430181 3.690876 4.210790 3.645225 2.367578 8 C 3.869316 2.575764 1.542495 2.578835 3.870290 9 C 4.953580 3.807741 2.564238 2.993907 4.351966 10 C 4.625311 3.424966 2.541006 3.333148 4.556094 11 C 5.139000 4.214732 3.163433 3.325641 4.431885 12 C 5.173319 4.191071 3.177117 3.470931 4.602438 13 C 5.891745 5.160458 4.051570 3.795370 4.729491 14 C 6.317560 5.232335 4.406025 4.943547 6.076285 15 C 6.890135 5.980307 5.374367 5.842093 6.767524 16 C 4.281232 2.898743 2.546569 3.849624 4.978732 17 H 1.088418 2.154519 3.427381 3.858275 3.397550 18 H 2.127124 1.083831 2.161433 3.382912 3.858646 19 H 3.853436 3.380484 2.163119 1.083986 2.124311 20 H 3.387112 3.860489 3.436515 2.161502 1.085097 21 H 2.457636 3.842453 4.641114 4.326031 3.172502 22 H 5.895233 4.655971 3.489437 4.026875 5.405617 23 H 5.169389 4.194871 2.810456 2.741353 4.067129 24 H 5.604624 4.324143 3.473321 4.313234 5.594501 25 H 4.324885 3.186958 2.743813 3.695932 4.715177 26 H 5.911761 5.022891 4.127585 4.335091 5.333848 27 H 4.517537 3.845087 2.882857 2.725485 3.604327 28 H 5.780983 4.854764 3.610748 3.546516 4.724789 29 H 4.341393 3.470898 2.725890 3.115306 4.059159 30 H 6.353495 5.739012 4.797102 4.539155 5.283421 31 H 5.406889 4.860519 3.726616 3.116775 3.898511 32 H 6.790855 5.980821 4.758207 4.483766 5.504042 33 H 7.197699 6.078218 5.103291 5.530852 6.735324 34 H 6.210722 5.005086 4.331712 5.151523 6.328128 35 H 7.777530 6.807707 6.260254 6.838595 7.802623 36 H 6.279906 5.481570 5.107380 5.639114 6.417519 37 H 7.338923 6.549032 5.851477 6.075285 6.913887 38 H 4.120287 2.788728 2.866095 4.260171 5.237215 39 H 4.176677 2.920022 2.782797 4.018972 5.012364 40 H 5.370343 3.982909 3.492631 4.693567 5.919252 6 7 8 9 10 6 C 0.000000 7 O 1.368133 0.000000 8 C 4.385460 5.752444 0.000000 9 C 5.181642 6.496164 1.557301 0.000000 10 C 5.099653 6.415483 1.565501 2.547666 0.000000 11 C 5.237617 6.435322 2.656889 3.141351 1.531844 12 C 5.353008 6.570232 2.653495 1.556147 3.991285 13 C 5.713677 6.772115 3.829716 2.543771 4.997765 14 C 6.692699 7.914629 3.571761 2.564740 4.803470 15 C 7.252174 8.346308 4.826804 3.952531 6.193707 16 C 5.160368 6.498496 1.545212 2.526225 2.482134 17 H 2.157566 2.696393 4.729768 5.897796 5.437150 18 H 3.383734 4.553151 2.788670 4.153924 3.556891 19 H 3.380890 4.490853 2.786668 2.689899 3.389081 20 H 2.144811 2.574667 4.739682 4.990811 5.340952 21 H 1.914088 0.966158 6.164443 7.044663 6.830167 22 H 6.215943 7.547560 2.157529 1.098816 2.690034 23 H 5.125788 6.371663 2.173488 1.093971 2.755048 24 H 6.150881 7.482513 2.164829 2.769798 1.098892 25 H 4.984053 6.247358 2.163704 3.483267 1.097570 26 H 6.054191 7.190517 3.576123 4.121126 2.164187 27 H 4.424221 5.529617 2.948786 3.549888 2.188247 28 H 5.734402 6.921850 2.969935 2.873175 2.195215 29 H 4.597025 5.778546 2.652552 2.167448 4.177120 30 H 6.157448 7.104792 4.701239 3.512703 5.983660 31 H 5.006685 5.984654 3.849162 2.787781 4.927994 32 H 6.591944 7.667067 4.287506 2.799111 5.215529 33 H 7.492474 8.727214 4.100939 2.847554 5.089894 34 H 6.796539 8.071324 3.309554 2.696690 4.450568 35 H 8.238916 9.348139 5.564558 4.732170 6.840859 36 H 6.715386 7.745423 4.802582 4.225019 6.280122 37 H 7.510387 8.521325 5.435439 4.377359 6.799730 38 H 5.187675 6.475063 2.198710 3.491229 2.662442 39 H 5.083720 6.362760 2.206122 2.863910 3.467711 40 H 6.209395 7.558901 2.176237 2.688761 2.749335 11 12 13 14 15 11 C 0.000000 12 C 4.629240 0.000000 13 C 5.226937 1.537900 0.000000 14 C 5.664083 1.545468 2.543865 0.000000 15 C 7.079021 2.595569 3.153464 1.532810 0.000000 16 C 3.923163 3.127619 4.600107 3.441538 4.526142 17 H 6.049726 6.055614 6.844204 7.076457 7.536384 18 H 4.637311 4.540386 5.725677 5.308171 6.027726 19 H 3.063267 3.260849 3.274614 4.777574 5.773901 20 H 4.962145 5.178455 4.992313 6.699054 7.343939 21 H 6.995184 7.097070 7.435982 8.350112 8.719995 22 H 3.350166 2.180038 3.142209 2.556613 4.082427 23 H 2.765133 2.172566 2.495117 3.374807 4.691883 24 H 2.152733 4.217816 5.295375 4.712346 6.172333 25 H 2.149498 4.796351 5.889048 5.572811 6.874927 26 H 1.095085 5.648236 6.263856 6.575565 8.030758 27 H 1.093580 4.868561 5.328223 6.099071 7.406208 28 H 1.094651 4.322910 4.687016 5.342448 6.779722 29 H 4.927938 1.098956 2.139533 2.152997 2.754227 30 H 6.289064 2.197668 1.094143 2.789219 2.822389 31 H 4.924763 2.183472 1.094587 3.500159 4.120422 32 H 5.294423 2.183856 1.097313 2.830556 3.589595 33 H 5.794754 2.163113 2.739327 1.099722 2.164491 34 H 5.544368 2.167509 3.480683 1.095524 2.148548 35 H 7.813882 3.536490 4.142455 2.178786 1.095072 36 H 7.249738 2.848809 3.540805 2.181973 1.096310 37 H 7.503210 2.908634 2.893646 2.194532 1.094230 38 H 4.149696 4.179249 5.621358 4.509338 5.508780 39 H 4.813100 2.885500 4.378774 3.057301 3.830970 40 H 4.185182 3.344411 4.824019 3.260662 4.454794 16 17 18 19 20 16 C 0.000000 17 H 4.878807 0.000000 18 H 2.528001 2.438756 0.000000 19 H 4.231311 4.941848 4.299510 0.000000 20 H 5.950742 4.289784 4.943616 2.454790 0.000000 21 H 6.718745 2.306787 4.529273 5.260747 3.517851 22 H 2.734032 6.792596 4.827354 3.660637 6.034501 23 H 3.470965 6.198327 4.745039 2.075880 4.512921 24 H 2.617275 6.367540 4.277916 4.250646 6.361973 25 H 2.662371 4.981548 3.134395 4.011592 5.584417 26 H 4.644158 6.741776 5.336237 4.102469 5.828074 27 H 4.324774 5.449276 4.459221 2.569684 4.065237 28 H 4.313356 6.765163 5.347506 2.957412 5.108036 29 H 2.965604 5.155103 3.832584 3.231090 4.734249 30 H 5.276179 7.230708 6.274222 4.137317 5.492149 31 H 4.880743 6.409684 5.599501 2.504098 4.015101 32 H 5.105262 7.776834 6.518214 3.770562 5.691235 33 H 4.117355 8.013679 6.186611 5.172768 7.272954 34 H 2.758515 6.882469 4.869482 5.131140 7.080462 35 H 5.048148 8.362601 6.723246 6.774808 8.413005 36 H 4.380376 6.821097 5.485986 5.762997 7.052273 37 H 5.378761 8.038395 6.743551 5.886713 7.343877 38 H 1.094541 4.539768 2.106859 4.804203 6.270939 39 H 1.093749 4.695405 2.528097 4.481965 5.984853 40 H 1.094513 5.965447 3.584057 4.887904 6.838421 21 22 23 24 25 21 H 0.000000 22 H 8.071112 0.000000 23 H 7.035633 1.739070 0.000000 24 H 7.878051 2.456226 3.114547 0.000000 25 H 6.533767 3.680369 3.761759 1.754914 0.000000 26 H 7.707163 4.145565 3.775686 2.470485 2.457855 27 H 6.129259 4.037224 3.057501 3.077989 2.524335 28 H 7.572851 2.974350 2.234438 2.524854 3.079754 29 H 6.227797 2.987671 2.801521 4.586453 4.784642 30 H 7.731773 4.071663 3.578052 6.276748 6.821661 31 H 6.726820 3.598876 2.410919 5.418430 5.771338 32 H 8.371848 3.073658 2.569009 5.353090 6.212301 33 H 9.226367 2.501084 3.469415 4.835261 5.974339 34 H 8.415553 2.506386 3.700914 4.236393 5.095642 35 H 9.675475 4.655610 5.532434 6.673307 7.496424 36 H 8.031405 4.550767 5.014029 6.389963 6.825356 37 H 8.968368 4.580938 4.909209 6.838744 7.556241 38 H 6.570276 3.689204 4.324015 2.854344 2.376495 39 H 6.533051 3.221474 3.867862 3.668670 3.650952 40 H 7.805305 2.440667 3.680753 2.422936 3.078795 26 27 28 29 30 26 H 0.000000 27 H 1.765384 0.000000 28 H 1.761573 1.770063 0.000000 29 H 5.975720 4.990724 4.827673 0.000000 30 H 7.337410 6.343736 5.777853 2.507711 0.000000 31 H 5.982980 4.820442 4.417526 2.474365 1.763058 32 H 6.247995 5.534459 4.566813 3.063996 1.769120 33 H 6.633662 6.347440 5.302670 3.054612 3.057174 34 H 6.369732 6.068620 5.383280 2.547411 3.823217 35 H 8.702756 8.238349 7.515186 3.755026 3.813382 36 H 8.229763 7.464047 7.091600 2.561643 3.156264 37 H 8.491241 7.763621 7.088606 3.140860 2.250802 38 H 4.704811 4.485462 4.769841 3.895683 6.294487 39 H 5.625089 5.088497 5.121398 2.454826 4.853228 40 H 4.788148 4.815117 4.434952 3.482325 5.512173 31 32 33 34 35 31 H 0.000000 32 H 1.770495 0.000000 33 H 3.763518 2.577025 0.000000 34 H 4.323428 3.774814 1.750778 0.000000 35 H 5.155900 4.414585 2.515791 2.459543 0.000000 36 H 4.327003 4.228379 3.083320 2.531649 1.767841 37 H 3.855923 3.260504 2.526982 3.076548 1.763027 38 H 5.803078 6.154027 5.190760 3.759178 5.978812 39 H 4.737654 5.038095 3.947518 2.413078 4.368724 40 H 5.279215 5.132751 3.722217 2.396558 4.789969 36 37 38 39 40 36 H 0.000000 37 H 1.767111 0.000000 38 H 5.253435 6.394429 0.000000 39 H 3.492264 4.722296 1.768160 0.000000 40 H 4.519268 5.361505 1.757607 1.772021 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.801639 -0.653081 1.256501 2 6 0 -1.610476 0.063327 1.382173 3 6 0 -0.805890 0.375626 0.276329 4 6 0 -1.267672 -0.072875 -0.975708 5 6 0 -2.451995 -0.789174 -1.121421 6 6 0 -3.229909 -1.085255 0.000544 7 8 0 -4.383570 -1.794903 -0.192469 8 6 0 0.481063 1.214508 0.415321 9 6 0 1.585920 0.738862 -0.573740 10 6 0 0.158958 2.722731 0.146428 11 6 0 -0.357628 3.114779 -1.241370 12 6 0 2.094886 -0.722728 -0.411562 13 6 0 2.189004 -1.417910 -1.780137 14 6 0 3.447172 -0.773760 0.334888 15 6 0 3.899657 -2.175714 0.758314 16 6 0 1.034150 1.151180 1.856766 17 1 0 -3.393938 -0.877014 2.141764 18 1 0 -1.315503 0.376934 2.376825 19 1 0 -0.692274 0.135532 -1.870420 20 1 0 -2.784781 -1.127800 -2.097137 21 1 0 -4.816288 -1.928434 0.660986 22 1 0 2.434611 1.429749 -0.474765 23 1 0 1.227347 0.877224 -1.597973 24 1 0 1.072190 3.296269 0.357674 25 1 0 -0.578373 3.038984 0.895419 26 1 0 -0.551149 4.192105 -1.274977 27 1 0 -1.293212 2.604247 -1.486235 28 1 0 0.365611 2.892508 -2.032434 29 1 0 1.359288 -1.278006 0.186992 30 1 0 2.529507 -2.454100 -1.693434 31 1 0 1.214402 -1.435742 -2.278086 32 1 0 2.891280 -0.890642 -2.438083 33 1 0 4.216817 -0.316671 -0.303941 34 1 0 3.388006 -0.142611 1.228378 35 1 0 4.834112 -2.129650 1.327395 36 1 0 3.148226 -2.657371 1.394910 37 1 0 4.073983 -2.831373 -0.100208 38 1 0 0.361152 1.638106 2.569505 39 1 0 1.193320 0.123487 2.195585 40 1 0 1.990615 1.680403 1.912051 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6590517 0.3264989 0.2783371 Standard basis: 6-31G(d,p) (6D, 7F) There are 360 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. 360 basis functions, 616 primitive gaussians, 360 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1146.2625965713 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 360 RedAO= T NBF= 360 NBsUse= 360 1.00D-06 NBFU= 360 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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(RB+HF-LYP) = -661.314242391 A.U. after 7 cycles Convg = 0.4993D-08 -V/T = 2.0099 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002948 0.000018711 -0.000003109 2 6 -0.000004237 -0.000019889 -0.000018761 3 6 0.000029401 -0.000012801 0.000021509 4 6 -0.000020993 -0.000003296 0.000003083 5 6 -0.000013026 0.000008063 -0.000003874 6 6 0.000005342 -0.000038661 -0.000002920 7 8 -0.000005682 0.000034858 -0.000005466 8 6 -0.000009437 0.000003473 0.000001639 9 6 -0.000016310 -0.000017595 0.000002493 10 6 0.000009446 -0.000002530 -0.000001321 11 6 -0.000018361 -0.000004457 0.000011337 12 6 0.000005177 0.000006288 -0.000002425 13 6 -0.000005881 -0.000000977 -0.000000909 14 6 0.000010104 -0.000004960 0.000010944 15 6 0.000007566 -0.000001956 -0.000008587 16 6 0.000009163 0.000005171 -0.000005178 17 1 0.000000603 0.000000134 -0.000002266 18 1 0.000008083 -0.000009994 -0.000001254 19 1 0.000000881 -0.000001615 -0.000006022 20 1 -0.000001815 0.000001431 -0.000004100 21 1 0.000001537 0.000002670 -0.000005712 22 1 -0.000012785 0.000002174 0.000020264 23 1 0.000001178 0.000012746 -0.000016671 24 1 0.000010578 0.000005847 0.000005112 25 1 -0.000006255 0.000015177 0.000005162 26 1 -0.000001533 0.000004924 0.000000951 27 1 0.000001196 0.000002775 0.000001462 28 1 -0.000000647 0.000002453 0.000004478 29 1 -0.000007401 0.000007758 -0.000011717 30 1 0.000005398 -0.000005002 -0.000004070 31 1 0.000003888 -0.000003096 -0.000002313 32 1 0.000001181 -0.000004101 0.000000525 33 1 -0.000003105 0.000000108 -0.000005740 34 1 0.000002321 -0.000008398 0.000012306 35 1 0.000002923 -0.000004254 0.000003072 36 1 0.000001352 -0.000003132 0.000002433 37 1 -0.000002883 -0.000003263 0.000002078 38 1 0.000006855 0.000007577 0.000006005 39 1 0.000005564 0.000000074 -0.000001303 40 1 -0.000002333 0.000007564 -0.000001134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038661 RMS 0.000009498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035497 RMS 0.000007845 Search for a local minimum. Step number 9 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 8 Trust test=-4.24D-01 RLast= 7.93D-03 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00191 0.00265 0.00297 0.00323 0.00376 Eigenvalues --- 0.00390 0.00439 0.00512 0.00787 0.01462 Eigenvalues --- 0.02107 0.02153 0.02165 0.02185 0.02190 Eigenvalues --- 0.02197 0.02203 0.02222 0.02232 0.03141 Eigenvalues --- 0.03327 0.03494 0.03748 0.04476 0.04586 Eigenvalues --- 0.04723 0.04750 0.04874 0.05043 0.05284 Eigenvalues --- 0.05374 0.05411 0.05430 0.05531 0.05561 Eigenvalues --- 0.05568 0.05667 0.05978 0.07206 0.08733 Eigenvalues --- 0.09113 0.09248 0.12470 0.12808 0.12910 Eigenvalues --- 0.14853 0.15489 0.15847 0.15944 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16013 Eigenvalues --- 0.16100 0.16149 0.16273 0.16984 0.17137 Eigenvalues --- 0.18722 0.21593 0.22010 0.22503 0.23044 Eigenvalues --- 0.24246 0.24984 0.25313 0.27370 0.27997 Eigenvalues --- 0.28568 0.28675 0.29227 0.29620 0.29906 Eigenvalues --- 0.30597 0.32439 0.33406 0.33857 0.33878 Eigenvalues --- 0.33900 0.33928 0.34079 0.34170 0.34264 Eigenvalues --- 0.34343 0.34408 0.34428 0.34434 0.34446 Eigenvalues --- 0.34473 0.34491 0.34503 0.34598 0.34742 Eigenvalues --- 0.34788 0.35141 0.35333 0.35528 0.36689 Eigenvalues --- 0.37100 0.42592 0.43047 0.44619 0.46345 Eigenvalues --- 0.46998 0.47944 0.49368 0.547671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.03904838D-07. Quartic linear search produced a step of -0.79874. Iteration 1 RMS(Cart)= 0.00276375 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63744 -0.00001 0.00000 -0.00002 -0.00002 2.63742 R2 2.63725 -0.00001 -0.00003 0.00002 -0.00001 2.63724 R3 2.05681 0.00000 0.00000 0.00001 0.00000 2.05682 R4 2.65086 0.00001 -0.00002 0.00000 -0.00002 2.65085 R5 2.04814 -0.00001 -0.00003 0.00000 -0.00003 2.04811 R6 2.66042 -0.00001 -0.00002 -0.00001 -0.00002 2.66039 R7 2.91489 0.00003 -0.00002 0.00002 0.00001 2.91490 R8 2.63001 -0.00001 -0.00003 -0.00002 -0.00005 2.62996 R9 2.04844 0.00000 0.00000 0.00000 0.00001 2.04844 R10 2.63995 -0.00001 0.00000 0.00002 0.00002 2.63997 R11 2.05054 0.00000 -0.00001 0.00001 0.00000 2.05054 R12 2.58540 -0.00004 -0.00005 -0.00011 -0.00017 2.58523 R13 1.82577 0.00000 -0.00001 0.00000 -0.00001 1.82576 R14 2.94287 -0.00002 -0.00003 -0.00002 -0.00005 2.94283 R15 2.95837 -0.00002 -0.00002 -0.00007 -0.00009 2.95828 R16 2.92003 -0.00001 -0.00002 -0.00005 -0.00007 2.91996 R17 2.94069 -0.00002 0.00001 -0.00005 -0.00004 2.94065 R18 2.07646 0.00000 -0.00002 0.00001 -0.00001 2.07645 R19 2.06730 0.00000 0.00000 0.00003 0.00003 2.06733 R20 2.89477 -0.00002 -0.00004 -0.00005 -0.00009 2.89468 R21 2.07660 0.00000 -0.00001 0.00002 0.00000 2.07661 R22 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 R23 2.06941 0.00000 0.00000 0.00001 0.00000 2.06941 R24 2.06657 0.00000 -0.00002 0.00002 0.00000 2.06657 R25 2.06859 0.00000 -0.00001 0.00001 0.00001 2.06860 R26 2.90621 0.00000 -0.00004 0.00000 -0.00004 2.90617 R27 2.92051 0.00000 -0.00003 -0.00002 -0.00005 2.92046 R28 2.07673 0.00000 -0.00002 0.00000 -0.00002 2.07671 R29 2.06763 0.00000 -0.00001 0.00000 -0.00001 2.06762 R30 2.06847 0.00000 -0.00001 0.00000 -0.00001 2.06846 R31 2.07362 0.00000 -0.00002 0.00001 0.00000 2.07362 R32 2.89659 -0.00001 -0.00003 -0.00004 -0.00008 2.89652 R33 2.07817 0.00000 -0.00002 0.00002 0.00000 2.07817 R34 2.07024 -0.00001 0.00001 0.00002 0.00004 2.07028 R35 2.06939 0.00000 0.00000 0.00001 0.00000 2.06939 R36 2.07173 0.00000 -0.00001 0.00001 0.00000 2.07173 R37 2.06779 0.00000 -0.00002 0.00001 -0.00001 2.06778 R38 2.06838 -0.00001 -0.00003 0.00000 -0.00003 2.06836 R39 2.06689 0.00000 0.00000 0.00000 0.00000 2.06689 R40 2.06833 0.00001 0.00000 0.00003 0.00002 2.06835 A1 2.09660 0.00000 0.00003 0.00003 0.00005 2.09665 A2 2.09072 0.00000 0.00000 -0.00001 -0.00001 2.09071 A3 2.09586 0.00000 -0.00003 -0.00001 -0.00004 2.09582 A4 2.13272 0.00001 0.00000 0.00001 0.00001 2.13273 A5 2.05267 -0.00001 -0.00004 -0.00001 -0.00006 2.05261 A6 2.09780 0.00000 0.00004 0.00001 0.00005 2.09784 A7 2.02865 -0.00002 -0.00003 -0.00002 -0.00005 2.02861 A8 2.12773 0.00002 0.00021 0.00001 0.00022 2.12795 A9 2.12594 0.00000 -0.00019 0.00000 -0.00019 2.12575 A10 2.13673 0.00001 0.00002 0.00002 0.00004 2.13676 A11 2.09288 0.00000 -0.00005 0.00000 -0.00004 2.09284 A12 2.05358 -0.00001 0.00002 -0.00002 0.00001 2.05358 A13 2.09307 0.00001 0.00001 0.00002 0.00003 2.09310 A14 2.11267 0.00000 0.00000 -0.00002 -0.00001 2.11265 A15 2.07744 0.00000 -0.00001 0.00000 -0.00002 2.07743 A16 2.07860 -0.00001 -0.00003 -0.00005 -0.00008 2.07852 A17 2.14881 0.00000 0.00001 0.00004 0.00004 2.14885 A18 2.05577 0.00000 0.00003 0.00001 0.00004 2.05581 A19 1.90152 0.00000 0.00007 -0.00001 0.00006 1.90159 A20 1.94830 0.00000 -0.00015 0.00016 0.00001 1.94830 A21 1.91432 0.00000 0.00011 -0.00005 0.00006 1.91438 A22 1.93950 0.00001 0.00021 0.00008 0.00029 1.93979 A23 1.90831 -0.00001 -0.00004 -0.00009 -0.00014 1.90817 A24 1.90287 0.00000 -0.00015 -0.00016 -0.00030 1.90257 A25 1.84768 0.00000 0.00002 0.00006 0.00008 1.84776 A26 2.04062 0.00003 -0.00004 0.00006 0.00001 2.04063 A27 1.87415 0.00000 -0.00010 -0.00020 -0.00029 1.87386 A28 1.90017 -0.00002 0.00002 0.00014 0.00016 1.90033 A29 1.90556 -0.00002 0.00000 -0.00026 -0.00026 1.90530 A30 1.90030 0.00000 0.00009 0.00025 0.00035 1.90064 A31 1.83172 0.00001 0.00003 -0.00001 0.00002 1.83174 A32 2.06186 -0.00003 0.00010 -0.00007 0.00003 2.06189 A33 1.87425 0.00001 -0.00005 0.00002 -0.00003 1.87422 A34 1.87403 0.00001 0.00003 -0.00001 0.00002 1.87405 A35 1.89741 0.00001 -0.00002 0.00005 0.00003 1.89744 A36 1.89436 0.00001 -0.00006 0.00002 -0.00004 1.89432 A37 1.85117 0.00000 -0.00001 -0.00001 -0.00002 1.85115 A38 1.91684 0.00000 -0.00001 -0.00001 -0.00002 1.91682 A39 1.95183 0.00000 0.00001 0.00003 0.00005 1.95188 A40 1.96052 0.00000 0.00002 0.00002 0.00004 1.96056 A41 1.87676 0.00000 0.00001 0.00001 0.00003 1.87679 A42 1.86956 0.00000 -0.00003 -0.00001 -0.00004 1.86952 A43 1.88456 0.00000 -0.00002 -0.00004 -0.00006 1.88450 A44 1.93033 -0.00001 0.00010 0.00007 0.00017 1.93050 A45 1.94715 0.00000 -0.00010 -0.00015 -0.00025 1.94690 A46 1.88853 0.00000 -0.00001 -0.00001 -0.00003 1.88850 A47 1.94050 0.00000 0.00013 0.00002 0.00015 1.94065 A48 1.87261 0.00001 -0.00004 0.00012 0.00008 1.87269 A49 1.88172 0.00000 -0.00009 -0.00004 -0.00013 1.88160 A50 1.95694 0.00001 0.00005 -0.00001 0.00003 1.95697 A51 1.93661 0.00000 -0.00002 0.00004 0.00002 1.93662 A52 1.93429 0.00000 -0.00004 0.00004 0.00000 1.93429 A53 1.87309 0.00000 0.00000 -0.00003 -0.00003 1.87307 A54 1.87906 0.00000 0.00001 -0.00002 0.00000 1.87905 A55 1.88063 0.00000 0.00000 -0.00002 -0.00002 1.88061 A56 2.00636 0.00001 0.00009 0.00004 0.00013 2.00649 A57 1.89450 0.00000 -0.00001 0.00003 0.00002 1.89452 A58 1.90460 0.00000 -0.00010 -0.00008 -0.00018 1.90443 A59 1.91137 0.00000 0.00002 0.00004 0.00006 1.91143 A60 1.89397 -0.00001 -0.00002 -0.00001 -0.00004 1.89394 A61 1.84638 0.00000 0.00002 -0.00003 -0.00001 1.84637 A62 1.93583 0.00000 0.00000 -0.00002 -0.00002 1.93581 A63 1.93896 0.00000 0.00000 0.00002 0.00002 1.93899 A64 1.95879 0.00000 0.00001 0.00004 0.00005 1.95884 A65 1.87717 0.00000 -0.00001 -0.00002 -0.00003 1.87715 A66 1.87234 0.00000 -0.00001 -0.00002 -0.00003 1.87231 A67 1.87710 0.00000 0.00001 -0.00001 0.00000 1.87709 A68 1.94887 0.00000 0.00004 0.00004 0.00008 1.94895 A69 1.96013 -0.00001 -0.00001 -0.00005 -0.00006 1.96007 A70 1.91781 0.00000 0.00000 0.00000 0.00000 1.91782 A71 1.88153 0.00000 0.00002 0.00000 0.00002 1.88155 A72 1.86431 0.00000 -0.00001 0.00002 0.00001 1.86433 A73 1.88757 0.00000 -0.00004 -0.00002 -0.00006 1.88751 D1 0.00007 0.00000 0.00001 -0.00011 -0.00010 -0.00003 D2 -3.13915 0.00000 0.00001 -0.00005 -0.00004 -3.13919 D3 3.13770 0.00000 0.00000 -0.00008 -0.00008 3.13762 D4 -0.00152 0.00000 0.00000 -0.00002 -0.00002 -0.00154 D5 -0.00129 0.00000 -0.00002 -0.00005 -0.00006 -0.00135 D6 3.13747 0.00000 -0.00002 0.00004 0.00001 3.13749 D7 -3.13891 0.00000 -0.00001 -0.00008 -0.00009 -3.13900 D8 -0.00015 0.00000 -0.00001 0.00000 -0.00001 -0.00015 D9 0.00180 0.00000 0.00002 0.00023 0.00025 0.00205 D10 3.09948 0.00000 0.00004 -0.00013 -0.00009 3.09938 D11 3.14096 0.00000 0.00002 0.00017 0.00019 3.14114 D12 -0.04455 0.00000 0.00004 -0.00019 -0.00015 -0.04470 D13 -0.00256 0.00000 -0.00003 -0.00021 -0.00024 -0.00280 D14 -3.14149 0.00000 -0.00005 -0.00032 -0.00037 3.14132 D15 -3.10028 0.00000 -0.00007 0.00015 0.00008 -3.10020 D16 0.04397 0.00000 -0.00009 0.00004 -0.00005 0.04392 D17 2.52713 0.00002 -0.00125 -0.00119 -0.00244 2.52469 D18 -1.63821 0.00000 -0.00133 -0.00124 -0.00257 -1.64078 D19 0.39873 0.00001 -0.00111 -0.00115 -0.00226 0.39646 D20 -0.66081 0.00001 -0.00122 -0.00157 -0.00279 -0.66361 D21 1.45703 0.00000 -0.00130 -0.00162 -0.00292 1.45410 D22 -2.78922 0.00001 -0.00108 -0.00153 -0.00262 -2.79184 D23 0.00144 0.00000 0.00003 0.00006 0.00009 0.00153 D24 -3.13698 0.00000 0.00001 0.00002 0.00004 -3.13694 D25 3.14043 0.00000 0.00005 0.00017 0.00022 3.14065 D26 0.00202 0.00000 0.00003 0.00013 0.00017 0.00218 D27 0.00056 0.00000 0.00000 0.00007 0.00007 0.00063 D28 -3.13836 0.00000 0.00001 -0.00001 -0.00001 -3.13836 D29 3.13903 0.00000 0.00001 0.00011 0.00012 3.13915 D30 0.00012 0.00000 0.00002 0.00003 0.00005 0.00017 D31 0.00069 0.00000 -0.00003 -0.00006 -0.00009 0.00060 D32 3.13949 0.00000 -0.00004 0.00003 -0.00001 3.13947 D33 -1.07352 0.00000 0.00021 0.00123 0.00143 -1.07208 D34 3.06245 0.00000 0.00032 0.00168 0.00200 3.06445 D35 1.08812 0.00000 0.00032 0.00173 0.00204 1.09017 D36 3.08835 0.00000 0.00019 0.00126 0.00145 3.08980 D37 0.94113 0.00001 0.00031 0.00171 0.00202 0.94315 D38 -1.03320 0.00001 0.00031 0.00176 0.00206 -1.03114 D39 1.07587 0.00001 0.00027 0.00132 0.00159 1.07746 D40 -1.07135 0.00002 0.00038 0.00178 0.00216 -1.06919 D41 -3.04568 0.00002 0.00038 0.00182 0.00220 -3.04347 D42 -1.09186 0.00001 -0.00108 0.00150 0.00042 -1.09144 D43 3.03973 0.00002 -0.00108 0.00146 0.00038 3.04010 D44 1.05545 0.00001 -0.00106 0.00147 0.00041 1.05586 D45 1.04986 0.00001 -0.00122 0.00160 0.00037 1.05023 D46 -1.10174 0.00001 -0.00123 0.00156 0.00033 -1.10141 D47 -3.08601 0.00001 -0.00120 0.00157 0.00036 -3.08565 D48 3.09742 0.00000 -0.00140 0.00140 0.00000 3.09741 D49 0.94582 0.00000 -0.00141 0.00136 -0.00004 0.94577 D50 -1.03846 0.00000 -0.00138 0.00137 -0.00001 -1.03847 D51 -1.16097 0.00000 -0.00038 0.00012 -0.00026 -1.16123 D52 0.95500 0.00000 -0.00034 0.00012 -0.00022 0.95478 D53 3.05682 0.00000 -0.00039 0.00006 -0.00033 3.05649 D54 2.96759 -0.00001 -0.00023 -0.00002 -0.00025 2.96734 D55 -1.19963 -0.00001 -0.00019 -0.00002 -0.00021 -1.19984 D56 0.90219 -0.00001 -0.00025 -0.00008 -0.00032 0.90187 D57 0.91638 0.00001 -0.00012 0.00013 0.00001 0.91640 D58 3.03235 0.00001 -0.00008 0.00013 0.00005 3.03240 D59 -1.14901 0.00001 -0.00013 0.00008 -0.00006 -1.14907 D60 2.35147 -0.00001 -0.00085 -0.00328 -0.00414 2.34733 D61 -1.76217 -0.00001 -0.00068 -0.00332 -0.00400 -1.76617 D62 0.30504 -0.00001 -0.00086 -0.00346 -0.00432 0.30072 D63 -1.80075 0.00000 -0.00101 -0.00371 -0.00473 -1.80547 D64 0.36881 0.00000 -0.00085 -0.00375 -0.00460 0.36421 D65 2.43601 0.00000 -0.00102 -0.00389 -0.00491 2.43110 D66 0.18989 0.00000 -0.00093 -0.00373 -0.00466 0.18524 D67 2.35944 0.00000 -0.00076 -0.00376 -0.00452 2.35492 D68 -1.85654 0.00000 -0.00093 -0.00391 -0.00484 -1.86138 D69 3.12746 0.00000 0.00070 0.00106 0.00176 3.12922 D70 1.04529 0.00000 0.00068 0.00103 0.00171 1.04700 D71 -1.07703 0.00000 0.00067 0.00105 0.00172 -1.07531 D72 -1.01577 0.00000 0.00068 0.00108 0.00177 -1.01400 D73 -3.09794 0.00000 0.00066 0.00106 0.00172 -3.09623 D74 1.06292 0.00000 0.00066 0.00107 0.00173 1.06465 D75 0.99040 0.00000 0.00064 0.00110 0.00174 0.99214 D76 -1.09177 0.00000 0.00061 0.00108 0.00169 -1.09008 D77 3.06909 0.00000 0.00061 0.00109 0.00170 3.07080 D78 -3.12537 0.00000 0.00041 0.00073 0.00114 -3.12423 D79 -1.03112 0.00000 0.00043 0.00072 0.00114 -1.02997 D80 1.05756 0.00000 0.00039 0.00074 0.00113 1.05869 D81 0.98446 0.00000 0.00037 0.00087 0.00124 0.98570 D82 3.07872 0.00000 0.00039 0.00085 0.00124 3.07996 D83 -1.11579 0.00000 0.00035 0.00088 0.00122 -1.11457 D84 -1.06916 0.00000 0.00043 0.00083 0.00126 -1.06791 D85 1.02509 0.00000 0.00045 0.00081 0.00126 1.02635 D86 3.11377 0.00000 0.00041 0.00084 0.00124 3.11501 D87 2.96006 0.00000 -0.00053 0.00140 0.00087 2.96093 D88 -1.17624 0.00001 -0.00046 0.00151 0.00105 -1.17518 D89 0.82815 0.00001 -0.00049 0.00145 0.00096 0.82911 D90 -1.15929 0.00000 -0.00037 0.00139 0.00101 -1.15828 D91 0.98759 0.00000 -0.00030 0.00150 0.00120 0.98879 D92 2.99198 0.00000 -0.00034 0.00144 0.00110 2.99308 D93 0.88880 0.00000 -0.00040 0.00152 0.00112 0.88992 D94 3.03568 0.00001 -0.00033 0.00164 0.00131 3.03699 D95 -1.24312 0.00001 -0.00036 0.00158 0.00121 -1.24190 D96 -3.08746 0.00000 0.00050 0.00079 0.00129 -3.08617 D97 -1.00056 0.00000 0.00048 0.00078 0.00126 -0.99930 D98 1.10171 0.00000 0.00050 0.00080 0.00130 1.10301 D99 1.05789 0.00000 0.00044 0.00069 0.00112 1.05901 D100 -3.13840 0.00000 0.00042 0.00067 0.00109 -3.13730 D101 -1.03612 0.00000 0.00044 0.00070 0.00114 -1.03499 D102 -0.94982 0.00000 0.00042 0.00071 0.00112 -0.94870 D103 1.13708 0.00000 0.00040 0.00069 0.00109 1.13817 D104 -3.04383 0.00000 0.00042 0.00072 0.00114 -3.04269 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011815 0.001800 NO RMS Displacement 0.002764 0.001200 NO Predicted change in Energy=-1.201933D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011965 -0.020764 -0.019010 2 6 0 -0.010513 1.374890 -0.014847 3 6 0 1.177298 2.121053 -0.004665 4 6 0 2.375943 1.382679 -0.001412 5 6 0 2.395247 -0.008896 -0.004565 6 6 0 1.194299 -0.722544 -0.013050 7 8 0 1.264237 -2.088800 -0.011946 8 6 0 1.172532 3.662710 -0.055356 9 6 0 2.326638 4.268625 0.796709 10 6 0 1.316778 4.142011 -1.538635 11 6 0 2.598558 3.777719 -2.294105 12 6 0 2.312401 3.961318 2.322122 13 6 0 3.714271 3.553384 2.805255 14 6 0 1.766394 5.155756 3.136730 15 6 0 1.483796 4.856601 4.613222 16 6 0 -0.174221 4.232565 0.443730 17 1 0 -0.957122 -0.560504 -0.023202 18 1 0 -0.970409 1.878126 -0.017448 19 1 0 3.328945 1.899172 0.006111 20 1 0 3.332543 -0.555580 0.002378 21 1 0 0.367713 -2.448903 -0.016420 22 1 0 2.307584 5.357134 0.647816 23 1 0 3.283802 3.943283 0.378627 24 1 0 1.203487 5.235041 -1.542982 25 1 0 0.458506 3.745513 -2.096146 26 1 0 2.550572 4.167261 -3.316440 27 1 0 2.737919 2.695076 -2.360293 28 1 0 3.491906 4.205424 -1.827987 29 1 0 1.645616 3.104758 2.493546 30 1 0 3.728895 3.314489 3.872895 31 1 0 4.071396 2.668814 2.268501 32 1 0 4.436209 4.362059 2.635129 33 1 0 2.482033 5.987306 3.060778 34 1 0 0.841839 5.514698 2.671353 35 1 0 1.048397 5.728642 5.112377 36 1 0 0.775036 4.026933 4.719102 37 1 0 2.391265 4.587410 5.162185 38 1 0 -0.996690 3.975656 -0.231201 39 1 0 -0.434542 3.868751 1.441809 40 1 0 -0.124988 5.325335 0.481338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395661 0.000000 3 C 2.449884 1.402768 0.000000 4 C 2.769849 2.386507 1.407820 0.000000 5 C 2.407284 2.775365 2.453585 1.391713 0.000000 6 C 1.395565 2.418844 2.843660 2.414205 1.397012 7 O 2.430127 3.690819 4.210757 3.645158 2.367539 8 C 3.869410 2.575919 1.542498 2.578692 3.870181 9 C 4.953112 3.807177 2.564225 2.994681 4.352463 10 C 4.626393 3.426454 2.541022 3.331486 4.554832 11 C 5.139977 4.216142 3.163235 3.322983 4.429648 12 C 5.171126 4.188909 3.176314 3.471631 4.602492 13 C 5.885222 5.154884 4.047649 3.792158 4.724908 14 C 6.318039 5.233047 4.407360 4.945260 6.077567 15 C 6.890832 5.981162 5.376062 5.844562 6.769620 16 C 4.281502 2.898861 2.546791 3.850108 4.979269 17 H 1.088421 2.154505 3.427367 3.858207 3.397498 18 H 2.127064 1.083814 2.161440 3.382868 3.858582 19 H 3.853370 3.380427 2.163083 1.083989 2.124295 20 H 3.387066 3.860445 3.436494 2.161469 1.085097 21 H 2.457646 3.842454 4.641128 4.325996 3.172486 22 H 5.894637 4.655208 3.489341 4.027711 5.406252 23 H 5.170479 4.195709 2.811546 2.743233 4.068917 24 H 5.605648 4.325477 3.473330 4.311818 5.593379 25 H 4.326739 3.189300 2.744052 3.694246 4.713943 26 H 5.914321 5.025635 4.128038 4.332875 5.332254 27 H 4.518767 3.846802 2.883405 2.723552 3.602547 28 H 5.780153 4.854517 3.609226 3.542546 4.721019 29 H 4.339286 3.468032 2.725447 3.118293 4.061693 30 H 6.345461 5.732343 4.792746 4.535705 5.278087 31 H 5.398182 4.852824 3.720635 3.111464 3.891842 32 H 6.785267 5.976529 4.755116 4.480262 5.498978 33 H 7.197362 6.078374 5.103645 5.530899 6.734856 34 H 6.213563 5.008012 4.334793 5.154680 6.331169 35 H 7.778892 6.809176 6.262223 6.841097 7.804898 36 H 6.281156 5.482763 5.109615 5.642538 6.420749 37 H 7.338635 6.549083 5.852604 6.077275 6.915298 38 H 4.121417 2.789863 2.866547 4.260397 5.237676 39 H 4.176229 2.919073 2.782942 4.020232 5.013566 40 H 5.370651 3.983130 3.492789 4.693851 5.919604 6 7 8 9 10 6 C 0.000000 7 O 1.368045 0.000000 8 C 4.385513 5.752406 0.000000 9 C 5.181667 6.496112 1.557276 0.000000 10 C 5.099638 6.415337 1.565456 2.547485 0.000000 11 C 5.237130 6.434650 2.656835 3.141347 1.531798 12 C 5.351798 6.568900 2.653464 1.556125 3.991161 13 C 5.707597 6.765614 3.828249 2.543886 4.996383 14 C 6.693491 7.915170 3.573692 2.564482 4.805088 15 C 7.253486 8.347394 4.828859 3.952451 6.195473 16 C 5.160872 6.498958 1.545174 2.525903 2.482146 17 H 2.157538 2.696340 4.729905 5.897103 5.438824 18 H 3.383706 4.553040 2.788974 4.153054 3.559552 19 H 3.380899 4.490798 2.786389 2.691463 3.386058 20 H 2.144808 2.574657 4.739510 4.991569 5.339044 21 H 1.914046 0.966151 6.164501 7.044413 6.830667 22 H 6.215998 7.547569 2.157282 1.098810 2.690500 23 H 5.127317 6.373164 2.173597 1.093985 2.754010 24 H 6.150902 7.482406 2.164766 2.769401 1.098894 25 H 4.984397 6.247583 2.163680 3.483127 1.097570 26 H 6.054921 7.191151 3.576064 4.120488 2.164134 27 H 4.424076 5.529191 2.949489 3.551320 2.188237 28 H 5.732178 6.919376 2.969218 2.872434 2.195206 29 H 4.597277 5.778927 2.651796 2.167402 4.176424 30 H 6.149991 7.096624 4.699724 3.512779 5.982287 31 H 4.998447 5.976242 3.845979 2.787427 4.924685 32 H 6.586048 7.660418 4.287119 2.799788 5.215322 33 H 7.491913 8.726291 4.102296 2.846756 5.090927 34 H 6.799517 8.074137 3.312727 2.696593 4.453520 35 H 8.240697 9.349742 5.566772 4.731864 6.842908 36 H 6.717632 7.747537 4.804801 4.225050 6.282197 37 H 7.510753 8.521362 5.437198 4.377577 6.801022 38 H 5.188555 6.475916 2.198722 3.490979 2.662553 39 H 5.084263 6.363306 2.206047 2.863593 3.467686 40 H 6.209814 7.559278 2.176217 2.688227 2.749406 11 12 13 14 15 11 C 0.000000 12 C 4.628731 0.000000 13 C 5.224808 1.537878 0.000000 14 C 5.664402 1.545442 2.543953 0.000000 15 C 7.079396 2.595623 3.153116 1.532770 0.000000 16 C 3.923128 3.128133 4.599833 3.445362 4.530243 17 H 6.051450 6.052867 6.837117 7.076605 7.536547 18 H 4.639952 4.537633 5.720172 5.308652 6.028062 19 H 3.058333 3.263390 3.274157 4.779924 5.777234 20 H 4.958836 5.179215 4.988529 6.700474 7.346390 21 H 6.995380 7.095176 7.428913 8.350420 8.720643 22 H 3.351733 2.179822 3.144332 2.555020 4.080883 23 H 2.764140 2.172813 2.495165 3.373388 4.691051 24 H 2.152718 4.217948 5.295203 4.714112 6.174191 25 H 2.149430 4.796310 5.887330 5.575154 6.877598 26 H 1.095087 5.647346 6.261485 6.575367 8.030737 27 H 1.093580 4.869235 5.326617 6.100497 7.407761 28 H 1.094654 4.321368 4.684179 5.341248 6.778326 29 H 4.927736 1.098946 2.139570 2.152874 2.754662 30 H 6.286822 2.197667 1.094138 2.789913 2.822528 31 H 4.921006 2.183462 1.094581 3.500248 4.120655 32 H 5.292992 2.183834 1.097312 2.830101 3.588059 33 H 5.794016 2.163103 2.740014 1.099719 2.164499 34 H 5.546073 2.167373 3.480740 1.095544 2.148501 35 H 7.814415 3.536476 4.142637 2.178738 1.095072 36 H 7.250683 2.848387 3.539232 2.181956 1.096312 37 H 7.502988 2.909325 2.893903 2.194527 1.094224 38 H 4.149766 4.179682 5.620635 4.513339 5.513375 39 H 4.813007 2.886038 4.378481 3.061578 3.835848 40 H 4.185200 3.345130 4.824968 3.264535 4.458740 16 17 18 19 20 16 C 0.000000 17 H 4.878982 0.000000 18 H 2.527841 2.438673 0.000000 19 H 4.231832 4.941784 4.299470 0.000000 20 H 5.951346 4.289744 4.943553 2.454758 0.000000 21 H 6.719185 2.306791 4.529211 5.260718 3.517846 22 H 2.732337 6.791687 4.826107 3.662303 6.035505 23 H 3.470712 6.199274 4.745530 2.078268 4.514832 24 H 2.617262 6.369168 4.280415 4.247974 6.360213 25 H 2.662430 4.984263 3.138458 4.008476 5.582409 26 H 4.644097 6.745450 5.340487 4.097493 5.825055 27 H 4.325156 5.451066 4.461841 2.565667 4.062335 28 H 4.312995 6.764996 5.348516 2.951148 5.103214 29 H 2.964035 5.151933 3.827964 3.236413 4.738114 30 H 5.276017 7.221766 6.267485 4.137040 5.487753 31 H 4.878562 6.400499 5.592007 2.502397 4.009730 32 H 5.106375 7.770867 6.514416 3.768764 5.686179 33 H 4.121134 8.013273 6.187099 5.173112 7.272313 34 H 2.763792 6.885126 4.872222 5.134319 7.083453 35 H 5.052653 8.363590 6.724370 6.777882 8.415513 36 H 4.384310 6.821613 5.486242 5.767330 7.056044 37 H 5.382514 8.037472 6.743120 5.889904 7.345745 38 H 1.094527 4.541099 2.108557 4.804083 6.271277 39 H 1.093750 4.694427 2.525702 4.483782 5.986451 40 H 1.094526 5.965745 3.584240 4.888158 6.838793 21 22 23 24 25 21 H 0.000000 22 H 8.070844 0.000000 23 H 7.037022 1.739091 0.000000 24 H 7.878572 2.456325 3.112705 0.000000 25 H 6.534852 3.680454 3.761105 1.754902 0.000000 26 H 7.708997 4.146103 3.773767 2.469806 2.458400 27 H 6.129612 4.039859 3.059035 3.077969 2.523670 28 H 7.571157 2.976349 2.231854 2.525510 3.079764 29 H 6.227048 2.986321 2.803508 4.585536 4.783834 30 H 7.722759 4.073531 3.578183 6.276776 6.819874 31 H 6.717824 3.600655 2.411680 5.416440 5.767356 32 H 8.364962 3.077439 2.568116 5.354363 6.211861 33 H 9.225460 2.499987 3.466236 4.836857 5.976133 34 H 8.418305 2.503585 3.699881 4.239058 5.099608 35 H 9.676783 4.653587 5.531087 6.675440 7.499572 36 H 8.032903 4.549011 5.014043 6.391931 6.828396 37 H 8.967855 4.580284 4.908558 6.840286 7.558288 38 H 6.571354 3.687733 4.323835 2.854399 2.376674 39 H 6.533207 3.219467 3.868074 3.668633 3.651007 40 H 7.805723 2.438469 3.679737 2.422987 3.078916 26 27 28 29 30 26 H 0.000000 27 H 1.765402 0.000000 28 H 1.761550 1.770027 0.000000 29 H 5.975266 4.992066 4.826583 0.000000 30 H 7.334998 6.341793 5.774944 2.507318 0.000000 31 H 5.979115 4.817114 4.413411 2.474894 1.763032 32 H 6.246179 5.533287 4.564608 3.064027 1.769112 33 H 6.632207 6.347619 5.300469 3.054574 3.059108 34 H 6.370951 6.071478 5.383411 2.546661 3.823574 35 H 8.702838 8.240012 7.513959 3.754958 3.814384 36 H 8.230562 7.466230 7.090671 2.561526 3.154193 37 H 8.490523 7.764585 7.086595 3.142592 2.252077 38 H 4.705154 4.485556 4.769697 3.894161 6.293799 39 H 5.625029 5.089008 5.120734 2.452936 4.852999 40 H 4.787783 4.815533 4.434986 3.480659 5.513491 31 32 33 34 35 31 H 0.000000 32 H 1.770476 0.000000 33 H 3.763796 2.577093 0.000000 34 H 4.323353 3.774836 1.750785 0.000000 35 H 5.156423 4.413794 2.516203 2.459072 0.000000 36 H 4.326190 4.226043 3.083332 2.532031 1.767825 37 H 3.857105 3.258618 2.526630 3.076496 1.763005 38 H 5.800158 6.154799 5.194745 3.764792 5.984076 39 H 4.735688 5.039007 3.951677 2.418691 4.373942 40 H 5.278323 5.135294 3.726698 2.401412 4.794373 36 37 38 39 40 36 H 0.000000 37 H 1.767104 0.000000 38 H 5.258055 6.398523 0.000000 39 H 3.496962 4.726823 1.768164 0.000000 40 H 4.522669 5.365296 1.757615 1.771996 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.800212 -0.655061 1.257141 2 6 0 -1.609256 0.061640 1.382968 3 6 0 -0.805660 0.375951 0.276984 4 6 0 -1.268433 -0.070592 -0.975372 5 6 0 -2.452557 -0.787137 -1.121243 6 6 0 -3.229405 -1.085430 0.000885 7 8 0 -4.382866 -1.795193 -0.192281 8 6 0 0.481047 1.215229 0.415899 9 6 0 1.586385 0.739178 -0.572388 10 6 0 0.158825 2.723145 0.145684 11 6 0 -0.357696 3.113973 -1.242431 12 6 0 2.094237 -0.722785 -0.410290 13 6 0 2.183491 -1.419660 -1.778306 14 6 0 3.448629 -0.774176 0.332256 15 6 0 3.901864 -2.176078 0.754906 16 6 0 1.034052 1.153081 1.857386 17 1 0 -3.391684 -0.880639 2.142542 18 1 0 -1.313662 0.373782 2.377877 19 1 0 -0.694000 0.139728 -1.870261 20 1 0 -2.786060 -1.124234 -2.097243 21 1 0 -4.814814 -1.930356 0.661300 22 1 0 2.435525 1.429275 -0.471831 23 1 0 1.229150 0.878642 -1.596954 24 1 0 1.071996 3.296927 0.356539 25 1 0 -0.578591 3.039996 0.894338 26 1 0 -0.549597 4.191544 -1.277487 27 1 0 -1.294120 2.604490 -1.486264 28 1 0 0.364884 2.889527 -2.033486 29 1 0 1.359951 -1.276572 0.191230 30 1 0 2.522032 -2.456465 -1.691339 31 1 0 1.207630 -1.436003 -2.273822 32 1 0 2.885218 -0.894580 -2.438582 33 1 0 4.216605 -0.317472 -0.308849 34 1 0 3.392113 -0.142722 1.225726 35 1 0 4.837298 -2.129965 1.322374 36 1 0 3.151571 -2.657756 1.392829 37 1 0 4.074752 -2.831775 -0.103871 38 1 0 0.361044 1.640491 2.569763 39 1 0 1.193301 0.125644 2.196949 40 1 0 1.990520 1.682365 1.912293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6590026 0.3265721 0.2783449 Standard basis: 6-31G(d,p) (6D, 7F) There are 360 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. 360 basis functions, 616 primitive gaussians, 360 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1146.2887840698 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 360 RedAO= T NBF= 360 NBsUse= 360 1.00D-06 NBFU= 360 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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(RB+HF-LYP) = -661.314242315 A.U. after 7 cycles Convg = 0.7333D-08 -V/T = 2.0099 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005091 -0.000008276 -0.000002061 2 6 -0.000004116 0.000005502 -0.000001408 3 6 -0.000001529 0.000000477 -0.000015205 4 6 0.000004185 0.000011328 0.000017248 5 6 0.000001509 -0.000010776 -0.000002829 6 6 -0.000002562 0.000032350 -0.000004598 7 8 0.000006219 -0.000022569 -0.000004281 8 6 0.000012230 -0.000007065 0.000007665 9 6 0.000003061 0.000030037 -0.000008611 10 6 -0.000022717 0.000000875 -0.000005026 11 6 0.000003541 -0.000001614 -0.000017341 12 6 0.000001860 -0.000015951 0.000011075 13 6 0.000002715 -0.000012299 0.000007700 14 6 0.000004156 -0.000012489 -0.000003130 15 6 0.000004534 -0.000002588 0.000009866 16 6 0.000009678 -0.000004506 0.000013100 17 1 -0.000000730 0.000001789 -0.000002943 18 1 -0.000001680 0.000006553 0.000000889 19 1 -0.000001341 0.000003610 0.000007003 20 1 -0.000000589 0.000001067 -0.000004745 21 1 -0.000004942 0.000002487 -0.000006010 22 1 0.000007826 0.000000741 -0.000012784 23 1 -0.000002545 -0.000009525 0.000011835 24 1 0.000016770 0.000004917 0.000007765 25 1 -0.000008590 0.000019637 0.000001174 26 1 -0.000003955 -0.000000825 -0.000001478 27 1 -0.000001066 0.000011859 -0.000005416 28 1 -0.000002720 0.000009094 -0.000006627 29 1 0.000004828 -0.000007558 0.000000370 30 1 0.000000026 -0.000000097 0.000003335 31 1 -0.000004462 -0.000002566 0.000002173 32 1 -0.000000406 -0.000000642 -0.000003112 33 1 -0.000003839 0.000002395 -0.000000830 34 1 -0.000023449 -0.000008125 -0.000010911 35 1 0.000005108 -0.000002800 0.000003688 36 1 -0.000001263 -0.000002643 -0.000000167 37 1 0.000004646 -0.000009035 -0.000000624 38 1 -0.000005746 -0.000010454 0.000000368 39 1 0.000005985 0.000008177 0.000012839 40 1 0.000004462 -0.000000491 0.000002045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032350 RMS 0.000008754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074661 RMS 0.000011974 Search for a local minimum. Step number 10 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 8 Trust test=-1.59D+00 RLast= 1.42D-02 DXMaxT set to 7.50D-02 Eigenvalues --- 0.00140 0.00264 0.00300 0.00325 0.00378 Eigenvalues --- 0.00394 0.00439 0.00528 0.00795 0.01526 Eigenvalues --- 0.02107 0.02153 0.02172 0.02185 0.02192 Eigenvalues --- 0.02197 0.02203 0.02221 0.02232 0.03164 Eigenvalues --- 0.03352 0.03533 0.03747 0.04531 0.04709 Eigenvalues --- 0.04742 0.04862 0.05036 0.05197 0.05300 Eigenvalues --- 0.05405 0.05413 0.05432 0.05535 0.05562 Eigenvalues --- 0.05577 0.05669 0.06143 0.07269 0.08744 Eigenvalues --- 0.09110 0.09254 0.12480 0.12800 0.13014 Eigenvalues --- 0.14906 0.15604 0.15819 0.15967 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16023 Eigenvalues --- 0.16113 0.16160 0.16458 0.17114 0.17199 Eigenvalues --- 0.19221 0.21970 0.22218 0.22444 0.23772 Eigenvalues --- 0.24656 0.24994 0.25357 0.27569 0.28412 Eigenvalues --- 0.28609 0.28835 0.29313 0.29637 0.29889 Eigenvalues --- 0.30404 0.32398 0.33489 0.33849 0.33874 Eigenvalues --- 0.33906 0.33927 0.34085 0.34176 0.34276 Eigenvalues --- 0.34366 0.34428 0.34431 0.34435 0.34450 Eigenvalues --- 0.34473 0.34492 0.34561 0.34606 0.34741 Eigenvalues --- 0.34841 0.35141 0.35353 0.35528 0.36693 Eigenvalues --- 0.37333 0.42673 0.43071 0.44757 0.46438 Eigenvalues --- 0.46992 0.47963 0.49469 0.547951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.46817919D-07. Quartic linear search produced a step of -0.76997. Iteration 1 RMS(Cart)= 0.00479955 RMS(Int)= 0.00000622 Iteration 2 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63742 0.00000 0.00001 -0.00003 -0.00001 2.63740 R2 2.63724 0.00000 -0.00003 0.00003 0.00001 2.63725 R3 2.05682 0.00000 0.00000 0.00000 -0.00001 2.05681 R4 2.65085 0.00000 -0.00001 0.00006 0.00006 2.65090 R5 2.04811 0.00000 -0.00001 0.00003 0.00002 2.04813 R6 2.66039 0.00000 0.00000 -0.00002 -0.00002 2.66038 R7 2.91490 -0.00001 -0.00002 0.00016 0.00014 2.91504 R8 2.62996 0.00001 0.00001 0.00005 0.00006 2.63002 R9 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04843 R10 2.63997 0.00000 -0.00001 -0.00004 -0.00006 2.63991 R11 2.05054 0.00000 -0.00001 0.00000 0.00000 2.05053 R12 2.58523 0.00002 0.00008 0.00006 0.00014 2.58537 R13 1.82576 0.00000 0.00000 0.00001 0.00001 1.82577 R14 2.94283 -0.00002 0.00001 -0.00005 -0.00004 2.94278 R15 2.95828 0.00004 0.00005 -0.00002 0.00002 2.95831 R16 2.91996 -0.00001 0.00004 -0.00002 0.00002 2.91997 R17 2.94065 0.00001 0.00004 -0.00008 -0.00004 2.94061 R18 2.07645 0.00000 -0.00001 0.00002 0.00001 2.07646 R19 2.06733 0.00000 -0.00002 0.00002 0.00000 2.06733 R20 2.89468 0.00002 0.00003 0.00002 0.00005 2.89473 R21 2.07661 0.00000 -0.00002 0.00003 0.00001 2.07662 R22 2.07411 0.00000 0.00000 0.00000 -0.00001 2.07410 R23 2.06941 0.00000 -0.00001 0.00001 0.00000 2.06941 R24 2.06657 -0.00001 -0.00002 0.00002 0.00000 2.06657 R25 2.06860 0.00000 -0.00001 0.00002 0.00001 2.06860 R26 2.90617 0.00000 0.00000 0.00008 0.00008 2.90625 R27 2.92046 -0.00001 0.00001 0.00003 0.00004 2.92051 R28 2.07671 0.00000 0.00000 0.00001 0.00001 2.07671 R29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 R30 2.06846 0.00000 0.00000 0.00002 0.00001 2.06847 R31 2.07362 0.00000 -0.00001 0.00002 0.00001 2.07363 R32 2.89652 0.00000 0.00003 0.00004 0.00006 2.89658 R33 2.07817 0.00000 -0.00002 0.00003 0.00002 2.07819 R34 2.07028 0.00002 -0.00002 -0.00004 -0.00005 2.07022 R35 2.06939 0.00000 -0.00001 0.00000 0.00000 2.06939 R36 2.07173 0.00000 -0.00001 0.00001 0.00000 2.07173 R37 2.06778 0.00000 -0.00001 0.00001 0.00000 2.06778 R38 2.06836 0.00001 -0.00001 0.00002 0.00001 2.06837 R39 2.06689 0.00001 0.00000 -0.00002 -0.00002 2.06687 R40 2.06835 0.00000 -0.00002 0.00003 0.00001 2.06836 A1 2.09665 0.00000 -0.00001 -0.00005 -0.00007 2.09658 A2 2.09071 0.00000 0.00001 0.00001 0.00002 2.09073 A3 2.09582 0.00000 0.00001 0.00004 0.00005 2.09587 A4 2.13273 0.00000 -0.00001 0.00004 0.00004 2.13277 A5 2.05261 0.00001 0.00000 0.00003 0.00003 2.05264 A6 2.09784 0.00000 0.00000 -0.00007 -0.00007 2.09778 A7 2.02861 0.00001 0.00001 -0.00002 -0.00001 2.02860 A8 2.12795 -0.00001 0.00003 -0.00037 -0.00034 2.12762 A9 2.12575 0.00000 -0.00003 0.00038 0.00034 2.12609 A10 2.13676 0.00000 -0.00001 -0.00001 -0.00002 2.13675 A11 2.09284 0.00000 -0.00001 0.00008 0.00007 2.09291 A12 2.05358 0.00001 0.00002 -0.00007 -0.00005 2.05353 A13 2.09310 0.00000 -0.00002 0.00000 -0.00001 2.09309 A14 2.11265 0.00000 0.00001 -0.00002 0.00000 2.11265 A15 2.07743 0.00000 0.00000 0.00002 0.00002 2.07744 A16 2.07852 0.00001 0.00003 0.00004 0.00007 2.07859 A17 2.14885 0.00000 -0.00003 -0.00001 -0.00003 2.14882 A18 2.05581 0.00000 -0.00001 -0.00003 -0.00004 2.05577 A19 1.90159 -0.00001 0.00002 -0.00014 -0.00013 1.90146 A20 1.94830 -0.00001 -0.00015 0.00043 0.00028 1.94858 A21 1.91438 0.00001 0.00006 -0.00015 -0.00009 1.91429 A22 1.93979 0.00000 -0.00002 -0.00017 -0.00019 1.93959 A23 1.90817 0.00003 0.00006 -0.00018 -0.00012 1.90805 A24 1.90257 -0.00002 0.00009 0.00010 0.00019 1.90276 A25 1.84776 -0.00001 -0.00004 -0.00005 -0.00009 1.84767 A26 2.04063 -0.00007 -0.00005 0.00024 0.00019 2.04082 A27 1.87386 0.00001 0.00013 0.00005 0.00018 1.87404 A28 1.90033 0.00004 -0.00010 -0.00002 -0.00013 1.90021 A29 1.90530 0.00003 0.00020 -0.00025 -0.00005 1.90525 A30 1.90064 0.00002 -0.00018 0.00002 -0.00016 1.90048 A31 1.83174 -0.00001 0.00001 -0.00007 -0.00005 1.83168 A32 2.06189 0.00006 0.00007 -0.00029 -0.00022 2.06167 A33 1.87422 -0.00002 -0.00003 0.00004 0.00002 1.87424 A34 1.87405 -0.00002 0.00001 0.00006 0.00007 1.87412 A35 1.89744 -0.00002 -0.00004 -0.00003 -0.00008 1.89737 A36 1.89432 -0.00002 -0.00003 0.00023 0.00020 1.89452 A37 1.85115 0.00001 0.00001 0.00002 0.00003 1.85118 A38 1.91682 0.00000 0.00001 0.00003 0.00004 1.91686 A39 1.95188 0.00001 -0.00002 0.00001 -0.00001 1.95187 A40 1.96056 0.00000 -0.00001 -0.00009 -0.00010 1.96046 A41 1.87679 0.00000 -0.00001 0.00000 -0.00001 1.87678 A42 1.86952 0.00000 0.00001 0.00005 0.00006 1.86958 A43 1.88450 0.00000 0.00003 0.00001 0.00004 1.88454 A44 1.93050 0.00002 -0.00003 -0.00022 -0.00025 1.93025 A45 1.94690 -0.00003 0.00010 0.00007 0.00017 1.94707 A46 1.88850 0.00001 0.00001 -0.00003 -0.00003 1.88847 A47 1.94065 0.00002 0.00001 -0.00017 -0.00017 1.94048 A48 1.87269 -0.00001 -0.00010 0.00019 0.00009 1.87279 A49 1.88160 0.00000 0.00001 0.00018 0.00019 1.88179 A50 1.95697 0.00000 0.00002 -0.00002 0.00000 1.95697 A51 1.93662 0.00000 -0.00003 0.00006 0.00002 1.93665 A52 1.93429 0.00000 -0.00004 0.00006 0.00002 1.93431 A53 1.87307 0.00000 0.00002 -0.00004 -0.00002 1.87304 A54 1.87905 0.00000 0.00002 -0.00003 -0.00001 1.87904 A55 1.88061 0.00000 0.00002 -0.00003 -0.00001 1.88060 A56 2.00649 0.00000 -0.00001 -0.00006 -0.00008 2.00642 A57 1.89452 0.00000 -0.00003 0.00006 0.00003 1.89455 A58 1.90443 -0.00001 0.00004 0.00009 0.00014 1.90456 A59 1.91143 0.00000 -0.00003 0.00004 0.00001 1.91144 A60 1.89394 0.00001 0.00001 -0.00007 -0.00006 1.89387 A61 1.84637 0.00000 0.00003 -0.00006 -0.00003 1.84634 A62 1.93581 0.00000 0.00002 -0.00003 -0.00001 1.93580 A63 1.93899 0.00000 -0.00002 0.00000 -0.00002 1.93897 A64 1.95884 0.00000 -0.00003 0.00002 -0.00001 1.95883 A65 1.87715 0.00000 0.00001 0.00002 0.00003 1.87717 A66 1.87231 0.00000 0.00001 -0.00001 0.00001 1.87232 A67 1.87709 0.00000 0.00001 0.00000 0.00001 1.87710 A68 1.94895 0.00000 -0.00002 -0.00004 -0.00006 1.94889 A69 1.96007 0.00000 0.00004 -0.00003 0.00001 1.96008 A70 1.91782 -0.00001 0.00000 0.00000 -0.00001 1.91781 A71 1.88155 0.00000 0.00000 0.00000 0.00000 1.88156 A72 1.86433 0.00001 -0.00002 -0.00002 -0.00004 1.86428 A73 1.88751 0.00000 0.00001 0.00010 0.00010 1.88762 D1 -0.00003 0.00000 0.00009 -0.00009 -0.00001 -0.00004 D2 -3.13919 0.00000 0.00004 -0.00005 -0.00001 -3.13920 D3 3.13762 0.00000 0.00006 -0.00007 -0.00001 3.13761 D4 -0.00154 0.00000 0.00002 -0.00003 -0.00001 -0.00155 D5 -0.00135 0.00000 0.00003 -0.00003 0.00001 -0.00135 D6 3.13749 0.00000 -0.00003 0.00004 0.00001 3.13750 D7 -3.13900 0.00000 0.00006 -0.00005 0.00001 -3.13899 D8 -0.00015 0.00000 -0.00001 0.00002 0.00001 -0.00014 D9 0.00205 0.00000 -0.00017 0.00017 0.00000 0.00204 D10 3.09938 0.00000 0.00011 -0.00021 -0.00010 3.09928 D11 3.14114 0.00000 -0.00013 0.00013 0.00000 3.14114 D12 -0.04470 0.00000 0.00015 -0.00025 -0.00010 -0.04481 D13 -0.00280 0.00000 0.00015 -0.00014 0.00001 -0.00279 D14 3.14132 0.00001 0.00024 -0.00017 0.00007 3.14138 D15 -3.10020 0.00000 -0.00013 0.00026 0.00013 -3.10007 D16 0.04392 0.00000 -0.00005 0.00023 0.00018 0.04410 D17 2.52469 -0.00001 0.00067 0.00547 0.00615 2.53084 D18 -1.64078 0.00002 0.00070 0.00543 0.00612 -1.63466 D19 0.39646 0.00002 0.00067 0.00517 0.00584 0.40230 D20 -0.66361 0.00000 0.00097 0.00506 0.00603 -0.65758 D21 1.45410 0.00003 0.00099 0.00501 0.00601 1.46011 D22 -2.79184 0.00002 0.00097 0.00476 0.00573 -2.78611 D23 0.00153 0.00000 -0.00004 0.00003 -0.00001 0.00152 D24 -3.13694 0.00000 -0.00002 0.00003 0.00001 -3.13693 D25 3.14065 0.00000 -0.00012 0.00006 -0.00006 3.14058 D26 0.00218 0.00000 -0.00010 0.00005 -0.00004 0.00214 D27 0.00063 0.00000 -0.00005 0.00005 0.00000 0.00063 D28 -3.13836 0.00000 0.00001 -0.00001 0.00000 -3.13836 D29 3.13915 0.00000 -0.00008 0.00006 -0.00002 3.13914 D30 0.00017 0.00000 -0.00002 0.00000 -0.00002 0.00014 D31 0.00060 0.00000 0.00004 0.00006 0.00010 0.00070 D32 3.13947 0.00000 -0.00003 0.00013 0.00010 3.13958 D33 -1.07208 0.00001 -0.00091 -0.00021 -0.00112 -1.07320 D34 3.06445 0.00001 -0.00124 -0.00009 -0.00132 3.06312 D35 1.09017 0.00000 -0.00127 -0.00002 -0.00129 1.08888 D36 3.08980 -0.00002 -0.00093 -0.00018 -0.00111 3.08869 D37 0.94315 -0.00001 -0.00126 -0.00006 -0.00132 0.94183 D38 -1.03114 -0.00002 -0.00129 0.00001 -0.00128 -1.03242 D39 1.07746 -0.00001 -0.00096 -0.00007 -0.00104 1.07642 D40 -1.06919 0.00000 -0.00129 0.00005 -0.00125 -1.07044 D41 -3.04347 -0.00001 -0.00133 0.00012 -0.00121 -3.04469 D42 -1.09144 0.00000 -0.00136 0.00242 0.00106 -1.09039 D43 3.04010 0.00000 -0.00133 0.00264 0.00130 3.04140 D44 1.05586 0.00001 -0.00134 0.00256 0.00122 1.05708 D45 1.05023 0.00002 -0.00147 0.00273 0.00127 1.05150 D46 -1.10141 0.00001 -0.00144 0.00295 0.00152 -1.09989 D47 -3.08565 0.00002 -0.00144 0.00288 0.00144 -3.08421 D48 3.09741 0.00000 -0.00135 0.00273 0.00138 3.09880 D49 0.94577 0.00000 -0.00132 0.00295 0.00163 0.94740 D50 -1.03847 0.00001 -0.00133 0.00288 0.00155 -1.03692 D51 -1.16123 -0.00001 -0.00017 0.00057 0.00040 -1.16083 D52 0.95478 0.00000 -0.00016 0.00052 0.00037 0.95514 D53 3.05649 -0.00001 -0.00013 0.00063 0.00050 3.05699 D54 2.96734 0.00002 -0.00003 0.00007 0.00004 2.96738 D55 -1.19984 0.00002 -0.00002 0.00003 0.00001 -1.19983 D56 0.90187 0.00001 0.00001 0.00013 0.00014 0.90201 D57 0.91640 0.00000 -0.00013 0.00026 0.00014 0.91653 D58 3.03240 0.00001 -0.00011 0.00022 0.00010 3.03250 D59 -1.14907 0.00000 -0.00008 0.00032 0.00024 -1.14883 D60 2.34733 0.00001 0.00236 0.00300 0.00536 2.35269 D61 -1.76617 0.00003 0.00242 0.00266 0.00509 -1.76108 D62 0.30072 0.00001 0.00250 0.00291 0.00541 0.30612 D63 -1.80547 0.00000 0.00266 0.00303 0.00570 -1.79978 D64 0.36421 0.00001 0.00272 0.00270 0.00542 0.36963 D65 2.43110 0.00000 0.00280 0.00294 0.00574 2.43684 D66 0.18524 0.00001 0.00269 0.00283 0.00552 0.19076 D67 2.35492 0.00002 0.00275 0.00249 0.00525 2.36017 D68 -1.86138 0.00001 0.00283 0.00274 0.00557 -1.85581 D69 3.12922 0.00000 -0.00068 -0.00142 -0.00210 3.12712 D70 1.04700 0.00000 -0.00066 -0.00144 -0.00211 1.04489 D71 -1.07531 0.00000 -0.00068 -0.00139 -0.00207 -1.07738 D72 -1.01400 0.00000 -0.00070 -0.00161 -0.00231 -1.01631 D73 -3.09623 0.00001 -0.00068 -0.00163 -0.00231 -3.09854 D74 1.06465 0.00000 -0.00070 -0.00158 -0.00228 1.06237 D75 0.99214 -0.00001 -0.00073 -0.00148 -0.00220 0.98994 D76 -1.09008 0.00000 -0.00071 -0.00150 -0.00221 -1.09229 D77 3.07080 -0.00001 -0.00072 -0.00145 -0.00217 3.06862 D78 -3.12423 -0.00001 -0.00048 -0.00087 -0.00135 -3.12558 D79 -1.02997 -0.00001 -0.00047 -0.00090 -0.00137 -1.03134 D80 1.05869 -0.00001 -0.00050 -0.00086 -0.00135 1.05734 D81 0.98570 0.00000 -0.00060 -0.00068 -0.00127 0.98443 D82 3.07996 0.00000 -0.00058 -0.00070 -0.00128 3.07867 D83 -1.11457 0.00000 -0.00061 -0.00066 -0.00127 -1.11584 D84 -1.06791 0.00000 -0.00055 -0.00092 -0.00147 -1.06938 D85 1.02635 0.00000 -0.00054 -0.00094 -0.00148 1.02486 D86 3.11501 0.00000 -0.00057 -0.00090 -0.00147 3.11354 D87 2.96093 0.00000 -0.00118 0.00087 -0.00030 2.96063 D88 -1.17518 0.00000 -0.00125 0.00092 -0.00033 -1.17551 D89 0.82911 0.00000 -0.00121 0.00093 -0.00028 0.82883 D90 -1.15828 0.00001 -0.00114 0.00051 -0.00063 -1.15891 D91 0.98879 0.00001 -0.00121 0.00056 -0.00065 0.98814 D92 2.99308 0.00001 -0.00117 0.00057 -0.00060 2.99248 D93 0.88992 0.00001 -0.00125 0.00076 -0.00049 0.88943 D94 3.03699 0.00001 -0.00132 0.00081 -0.00051 3.03648 D95 -1.24190 0.00000 -0.00128 0.00082 -0.00046 -1.24237 D96 -3.08617 0.00000 -0.00052 -0.00101 -0.00153 -3.08770 D97 -0.99930 0.00000 -0.00050 -0.00101 -0.00152 -1.00082 D98 1.10301 0.00000 -0.00052 -0.00100 -0.00152 1.10149 D99 1.05901 0.00000 -0.00044 -0.00107 -0.00152 1.05749 D100 -3.13730 0.00000 -0.00043 -0.00107 -0.00151 -3.13881 D101 -1.03499 0.00000 -0.00045 -0.00106 -0.00151 -1.03650 D102 -0.94870 -0.00001 -0.00046 -0.00099 -0.00145 -0.95015 D103 1.13817 0.00000 -0.00045 -0.00099 -0.00144 1.13673 D104 -3.04269 -0.00001 -0.00047 -0.00097 -0.00144 -3.04414 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.021054 0.001800 NO RMS Displacement 0.004800 0.001200 NO Predicted change in Energy=-3.770770D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013586 -0.020347 -0.025305 2 6 0 -0.011140 1.375296 -0.020433 3 6 0 1.177147 2.120648 -0.004116 4 6 0 2.375238 1.381437 0.004582 5 6 0 2.393562 -0.010182 0.000813 6 6 0 1.192174 -0.722932 -0.013856 7 8 0 1.261165 -2.089310 -0.013112 8 6 0 1.173173 3.662401 -0.054208 9 6 0 2.328535 4.267739 0.796523 10 6 0 1.315874 4.142069 -1.537532 11 6 0 2.596049 3.775909 -2.294870 12 6 0 2.315515 3.961537 2.322148 13 6 0 3.719283 3.560099 2.805348 14 6 0 1.764653 5.154239 3.136074 15 6 0 1.482974 4.854586 4.612675 16 6 0 -0.172904 4.232524 0.446421 17 1 0 -0.959090 -0.559412 -0.034343 18 1 0 -0.970639 1.879266 -0.027435 19 1 0 3.328583 1.897187 0.017048 20 1 0 3.330422 -0.557540 0.012037 21 1 0 0.364375 -2.448676 -0.022206 22 1 0 2.310673 5.356179 0.646931 23 1 0 3.284977 3.941024 0.377861 24 1 0 1.204541 5.235309 -1.541257 25 1 0 0.456057 3.747313 -2.093890 26 1 0 2.546423 4.163975 -3.317687 27 1 0 2.734633 2.693084 -2.359730 28 1 0 3.490458 4.203783 -1.830941 29 1 0 1.652474 3.102185 2.494140 30 1 0 3.735408 3.323342 3.873440 31 1 0 4.079658 2.675898 2.270144 32 1 0 4.437936 4.371294 2.633284 33 1 0 2.477032 5.988574 3.059888 34 1 0 0.838782 5.509393 2.670475 35 1 0 1.045480 5.725624 5.111749 36 1 0 0.776291 4.023172 4.718741 37 1 0 2.391182 4.587728 5.161556 38 1 0 -0.996136 3.975847 -0.227676 39 1 0 -0.432237 3.868646 1.444725 40 1 0 -0.123395 5.325289 0.483993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395654 0.000000 3 C 2.449930 1.402798 0.000000 4 C 2.769905 2.386517 1.407811 0.000000 5 C 2.407311 2.775355 2.453595 1.391745 0.000000 6 C 1.395570 2.418796 2.843637 2.414197 1.396982 7 O 2.430175 3.690842 4.210807 3.645210 2.367550 8 C 3.869350 2.575769 1.542571 2.578995 3.870432 9 C 4.954656 3.808900 2.564511 2.993341 4.351780 10 C 4.623851 3.423096 2.541013 3.334885 4.557314 11 C 5.135433 4.211108 3.162391 3.327120 4.432341 12 C 5.175968 4.194002 3.177461 3.468659 4.601004 13 C 5.896313 5.164732 4.053093 3.794380 4.729680 14 C 6.319240 5.234251 4.405523 4.940961 6.074260 15 C 6.893151 5.983605 5.374264 5.838958 6.764941 16 C 4.281918 2.899633 2.546692 3.849279 4.978541 17 H 1.088416 2.154506 3.427411 3.858257 3.397523 18 H 2.127084 1.083823 2.161433 3.382861 3.858583 19 H 3.853418 3.380462 2.163113 1.083984 2.124285 20 H 3.387088 3.860433 3.436502 2.161495 1.085096 21 H 2.457569 3.842366 4.641083 4.325974 3.172440 22 H 5.895856 4.656567 3.489614 4.026830 5.405754 23 H 5.170640 4.195949 2.811160 2.741979 4.068024 24 H 5.603915 4.323249 3.473422 4.314218 5.595259 25 H 4.323757 3.184959 2.744661 3.699218 4.718101 26 H 5.907790 5.018938 4.126724 4.336968 5.334735 27 H 4.512755 3.840331 2.881382 2.727555 3.605016 28 H 5.777709 4.851749 3.609452 3.546618 4.723982 29 H 4.344372 3.474598 2.725919 3.111473 4.056196 30 H 6.358886 5.744019 4.798606 4.537524 5.283008 31 H 5.412345 4.865484 3.728959 3.116641 3.899720 32 H 6.794899 5.984354 4.759625 4.483753 5.505152 33 H 7.199217 6.079614 5.102810 5.529102 6.734240 34 H 6.210619 5.005408 4.330303 5.148564 6.325358 35 H 7.779918 6.810366 6.259813 6.835450 7.799902 36 H 6.283305 5.485532 5.107412 5.635485 6.414231 37 H 7.343078 6.553158 5.851883 6.072474 6.911878 38 H 4.120185 2.788554 2.866165 4.260407 5.237432 39 H 4.178579 2.922465 2.782940 4.017728 5.011520 40 H 5.370965 3.983653 3.492762 4.693290 5.919104 6 7 8 9 10 6 C 0.000000 7 O 1.368119 0.000000 8 C 4.385560 5.752531 0.000000 9 C 5.182164 6.496681 1.557253 0.000000 10 C 5.099522 6.415367 1.565469 2.547369 0.000000 11 C 5.235787 6.433438 2.656694 3.141683 1.531823 12 C 5.353789 6.570985 2.653582 1.556104 3.991115 13 C 5.716516 6.775094 3.830170 2.543681 4.997567 14 C 6.692603 7.914536 3.571181 2.564633 4.802966 15 C 7.252452 8.346545 4.826705 3.952515 6.193597 16 C 5.160605 6.498717 1.545184 2.526065 2.482077 17 H 2.157567 2.696399 4.729761 5.899169 5.434975 18 H 3.383694 4.553104 2.788587 4.155509 3.553703 19 H 3.380861 4.490801 2.786906 2.688343 3.392228 20 H 2.144791 2.574642 4.739832 4.990241 5.342835 21 H 1.914030 0.966156 6.164449 7.045457 6.829310 22 H 6.216372 7.548009 2.157403 1.098818 2.689901 23 H 5.126963 6.372881 2.173483 1.093985 2.754363 24 H 6.150914 7.482545 2.164795 2.768532 1.098901 25 H 4.985129 6.248521 2.163739 3.483031 1.097566 26 H 6.052368 7.188580 3.575988 4.121283 2.164183 27 H 4.421705 5.527117 2.948417 3.550548 2.188252 28 H 5.732053 6.919341 2.969795 2.873626 2.195157 29 H 4.597112 5.778500 2.652857 2.167366 4.177205 30 H 6.160474 7.108022 4.701748 3.512633 5.983567 31 H 5.010615 5.988688 3.850124 2.787821 4.928139 32 H 6.594957 7.670378 4.287635 2.798926 5.214932 33 H 7.492868 8.727765 4.099845 2.847129 5.088628 34 H 6.795027 8.069718 3.308640 2.696807 4.450226 35 H 8.238763 9.347937 5.564199 4.732106 6.840591 36 H 6.715350 7.745190 4.802990 4.225289 6.280624 37 H 7.511699 8.522733 5.435437 4.377194 6.799462 38 H 5.187769 6.475151 2.198691 3.491077 2.662469 39 H 5.084168 6.363187 2.206056 2.863792 3.467637 40 H 6.209634 7.559127 2.176223 2.688503 2.749194 11 12 13 14 15 11 C 0.000000 12 C 4.629256 0.000000 13 C 5.226897 1.537920 0.000000 14 C 5.664465 1.545466 2.543863 0.000000 15 C 7.079312 2.595607 3.153285 1.532803 0.000000 16 C 3.923043 3.127941 4.600631 3.440628 4.526208 17 H 6.045163 6.059295 6.849919 7.079275 7.541209 18 H 4.632469 4.544799 5.731075 5.311785 6.033520 19 H 3.067763 3.255968 3.269945 4.773110 5.768212 20 H 4.963859 5.175780 4.990867 6.695943 7.339621 21 H 6.992197 7.098856 7.440151 8.351037 8.721870 22 H 3.351550 2.179771 3.141473 2.556315 4.082132 23 H 2.765027 2.172678 2.495280 3.375058 4.692064 24 H 2.152690 4.216948 5.293697 4.711446 6.171981 25 H 2.149598 4.796339 5.889502 5.571749 6.874491 26 H 1.095086 5.648189 6.263532 6.575928 8.031097 27 H 1.093582 4.868739 5.329098 6.099345 7.406293 28 H 1.094657 4.322883 4.686349 5.343501 6.780393 29 H 4.927358 1.098950 2.139681 2.153042 2.754602 30 H 6.288959 2.197703 1.094136 2.789224 2.822169 31 H 4.924477 2.183522 1.094589 3.500179 4.120303 32 H 5.294689 2.183890 1.097317 2.830590 3.589340 33 H 5.795126 2.163152 2.739611 1.099728 2.164538 34 H 5.545052 2.167472 3.480693 1.095515 2.148463 35 H 7.814323 3.536505 4.142246 2.178757 1.095072 36 H 7.250061 2.848977 3.540722 2.181974 1.096313 37 H 7.503286 2.908622 2.893370 2.194550 1.094224 38 H 4.149344 4.179574 5.622033 4.508367 5.508826 39 H 4.812866 2.885939 4.379683 3.056099 3.830930 40 H 4.185455 3.344685 4.823978 3.259988 4.455109 16 17 18 19 20 16 C 0.000000 17 H 4.879741 0.000000 18 H 2.529574 2.438715 0.000000 19 H 4.230670 4.941827 4.299489 0.000000 20 H 5.950352 4.289763 4.943552 2.454733 0.000000 21 H 6.719130 2.306735 4.529169 5.260665 3.517812 22 H 2.733305 6.793357 4.828115 3.660262 6.034489 23 H 3.470823 6.199672 4.746091 2.075898 4.513642 24 H 2.617975 6.366386 4.276224 4.252402 6.363111 25 H 2.661617 4.979182 3.129744 4.016271 5.588261 26 H 4.644131 6.736420 5.330608 4.107379 5.830473 27 H 4.324134 5.443321 4.453195 2.575909 4.067776 28 H 4.313632 6.761232 5.343912 2.960009 5.108070 29 H 2.966955 5.159533 3.838566 3.224491 4.729686 30 H 5.276928 7.237738 6.280848 4.131728 5.489598 31 H 4.881939 6.416141 5.605264 2.499389 4.014415 32 H 5.105043 7.781772 6.522446 3.767832 5.691302 33 H 4.115347 8.016066 6.189055 5.169474 7.271126 34 H 2.756868 6.883224 4.871400 5.127164 7.076951 35 H 5.047681 8.366734 6.728329 6.769450 8.408696 36 H 4.381497 6.826670 5.493111 5.756728 7.046954 37 H 5.378959 8.044547 6.750054 5.880790 7.339857 38 H 1.094532 4.539529 2.106276 4.804572 6.271217 39 H 1.093742 4.698182 2.532738 4.479808 5.983420 40 H 1.094531 5.966302 3.585311 4.887338 6.838075 21 22 23 24 25 21 H 0.000000 22 H 8.071653 0.000000 23 H 7.036919 1.739061 0.000000 24 H 7.877628 2.454853 3.112298 0.000000 25 H 6.533802 3.679695 3.761631 1.754925 0.000000 26 H 7.703810 4.146701 3.775215 2.470650 2.457828 27 H 6.125344 4.038791 3.058535 3.077984 2.524674 28 H 7.569619 2.976535 2.233847 2.524555 3.079788 29 H 6.229225 2.987624 2.801314 4.586425 4.785147 30 H 7.736673 4.070953 3.578197 6.275336 6.822238 31 H 6.731972 3.598338 2.410974 5.416978 5.772626 32 H 8.376007 3.072596 2.569315 5.350528 6.212156 33 H 9.227665 2.499992 3.469655 4.832926 5.972355 34 H 8.414657 2.506924 3.701315 4.236460 5.094171 35 H 9.676806 4.655297 5.532616 6.672945 7.495490 36 H 8.033122 4.550920 5.014329 6.390638 6.825730 37 H 8.971639 4.580266 4.909260 6.837776 7.555958 38 H 6.570214 3.688528 4.323866 2.855647 2.375679 39 H 6.534143 3.220681 3.867961 3.669182 3.650422 40 H 7.805683 2.439711 3.680280 2.423458 3.077540 26 27 28 29 30 26 H 0.000000 27 H 1.765396 0.000000 28 H 1.761590 1.770057 0.000000 29 H 5.975273 4.989839 4.826804 0.000000 30 H 7.337075 6.344382 5.777122 2.507986 0.000000 31 H 5.982394 4.821320 4.415936 2.474493 1.763022 32 H 6.247789 5.536047 4.566736 3.064114 1.769106 33 H 6.633811 6.348140 5.304029 3.054703 3.057587 34 H 6.370579 6.068675 5.385049 2.547124 3.823139 35 H 8.703274 8.238479 7.516306 3.755363 3.813146 36 H 8.230272 7.463846 7.092084 2.562179 3.156053 37 H 8.491245 7.763851 7.088783 3.141280 2.250525 38 H 4.704603 4.484393 4.769899 3.897012 6.295429 39 H 5.624963 5.087720 5.121508 2.456574 4.854409 40 H 4.788461 4.814934 4.435835 3.483762 5.512396 31 32 33 34 35 31 H 0.000000 32 H 1.770480 0.000000 33 H 3.763765 2.577349 0.000000 34 H 4.323452 3.774992 1.750749 0.000000 35 H 5.155752 4.414267 2.515674 2.459532 0.000000 36 H 4.327009 4.228234 3.083362 2.531433 1.767841 37 H 3.855685 3.260093 2.527201 3.076507 1.763009 38 H 5.804537 6.153909 5.188645 3.757388 5.978241 39 H 4.739321 5.038245 3.945465 2.410395 4.367961 40 H 5.279703 5.131793 3.719866 2.395910 4.789850 36 37 38 39 40 36 H 0.000000 37 H 1.767112 0.000000 38 H 5.254595 6.394696 0.000000 39 H 3.493365 4.722670 1.768162 0.000000 40 H 4.520845 5.361594 1.757595 1.772060 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.804044 -0.648767 1.256136 2 6 0 -1.612940 0.067793 1.381285 3 6 0 -0.805993 0.375407 0.275820 4 6 0 -1.265560 -0.077774 -0.975323 5 6 0 -2.449812 -0.794306 -1.120519 6 6 0 -3.229974 -1.085791 0.001062 7 8 0 -4.383456 -1.795847 -0.191419 8 6 0 0.480818 1.214748 0.414197 9 6 0 1.586182 0.738693 -0.574023 10 6 0 0.158431 2.722561 0.143531 11 6 0 -0.359753 3.112353 -1.244284 12 6 0 2.095572 -0.722596 -0.410885 13 6 0 2.192075 -1.417811 -1.779301 14 6 0 3.446834 -0.772760 0.337472 15 6 0 3.899903 -2.174432 0.761183 16 6 0 1.033681 1.153210 1.855776 17 1 0 -3.398145 -0.869011 2.141114 18 1 0 -1.319865 0.385286 2.375256 19 1 0 -0.688492 0.127079 -1.869777 20 1 0 -2.780817 -1.136610 -2.095555 21 1 0 -4.817856 -1.925828 0.661728 22 1 0 2.434767 1.429674 -0.474778 23 1 0 1.228239 0.876697 -1.598540 24 1 0 1.071998 3.296348 0.352684 25 1 0 -0.577890 3.040032 0.892995 26 1 0 -0.553693 4.189559 -1.279312 27 1 0 -1.295392 2.601105 -1.487449 28 1 0 0.362776 2.889134 -2.035737 29 1 0 1.359361 -1.278056 0.186734 30 1 0 2.533126 -2.453770 -1.692087 31 1 0 1.218203 -1.436340 -2.278654 32 1 0 2.894925 -0.890131 -2.436309 33 1 0 4.217031 -0.314733 -0.300031 34 1 0 3.385815 -0.141998 1.231100 35 1 0 4.833639 -2.127708 1.331389 36 1 0 3.148096 -2.656791 1.396807 37 1 0 4.075799 -2.829820 -0.097218 38 1 0 0.360407 1.640668 2.567877 39 1 0 1.193153 0.125936 2.195699 40 1 0 1.989946 1.682875 1.910639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6592211 0.3264334 0.2783113 Standard basis: 6-31G(d,p) (6D, 7F) There are 360 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. 360 basis functions, 616 primitive gaussians, 360 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1146.2592735711 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 360 RedAO= T NBF= 360 NBsUse= 360 1.00D-06 NBFU= 360 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -661.314242011 A.U. after 9 cycles Convg = 0.3751D-08 -V/T = 2.0099 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001130 0.000022049 -0.000002505 2 6 -0.000002219 0.000000749 -0.000002874 3 6 0.000023491 0.000009274 0.000000714 4 6 -0.000012439 0.000007678 -0.000004175 5 6 -0.000008270 0.000007280 -0.000005151 6 6 0.000015777 -0.000034594 -0.000007376 7 8 -0.000014307 0.000027964 -0.000003468 8 6 -0.000004195 -0.000002268 -0.000013181 9 6 -0.000007740 0.000002823 0.000003575 10 6 0.000021846 0.000004498 -0.000000628 11 6 -0.000018120 -0.000003113 0.000005781 12 6 0.000026521 0.000003702 -0.000003749 13 6 -0.000014021 -0.000004127 0.000003082 14 6 -0.000006258 -0.000000879 0.000014221 15 6 0.000009289 -0.000002243 -0.000002328 16 6 -0.000014336 -0.000013472 0.000003293 17 1 -0.000001402 0.000000495 -0.000004052 18 1 -0.000003862 0.000006101 0.000000786 19 1 0.000000309 0.000002287 -0.000010133 20 1 -0.000000994 0.000001590 -0.000004677 21 1 0.000001442 -0.000006161 -0.000005426 22 1 -0.000005042 -0.000003559 -0.000001172 23 1 0.000001345 0.000003752 -0.000000612 24 1 -0.000004894 0.000000043 0.000002965 25 1 0.000002967 0.000002103 -0.000002216 26 1 0.000003046 0.000007009 0.000001470 27 1 0.000002842 -0.000001424 0.000007744 28 1 -0.000002031 -0.000001444 -0.000001346 29 1 -0.000000968 0.000005013 0.000004841 30 1 0.000005300 -0.000006911 0.000000213 31 1 0.000005041 -0.000000338 -0.000000244 32 1 -0.000004758 -0.000004199 -0.000000597 33 1 0.000001942 -0.000010261 0.000001643 34 1 0.000011645 -0.000005323 0.000010535 35 1 0.000000560 -0.000005122 0.000002938 36 1 0.000004125 -0.000002481 0.000001367 37 1 0.000000063 -0.000003541 0.000002155 38 1 0.000000764 0.000008949 0.000010868 39 1 -0.000004884 -0.000008682 -0.000002027 40 1 -0.000006443 -0.000003219 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034594 RMS 0.000008362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050330 RMS 0.000008960 Search for a local minimum. Step number 11 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 8 Trust test=-1.32D+00 RLast= 1.77D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.83037. Iteration 1 RMS(Cart)= 0.00328443 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63740 -0.00001 0.00002 0.00000 0.00002 2.63743 R2 2.63725 0.00001 -0.00003 0.00000 -0.00003 2.63721 R3 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R4 2.65090 -0.00001 -0.00005 0.00000 -0.00005 2.65085 R5 2.04813 0.00001 -0.00002 0.00000 -0.00002 2.04811 R6 2.66038 -0.00002 0.00001 0.00000 0.00001 2.66039 R7 2.91504 -0.00003 -0.00014 0.00000 -0.00014 2.91490 R8 2.63002 0.00000 -0.00004 0.00000 -0.00004 2.62997 R9 2.04843 0.00000 0.00001 0.00000 0.00001 2.04844 R10 2.63991 0.00000 0.00003 0.00000 0.00003 2.63994 R11 2.05053 0.00000 0.00000 0.00000 0.00000 2.05053 R12 2.58537 -0.00002 -0.00003 0.00000 -0.00003 2.58534 R13 1.82577 0.00000 -0.00001 0.00000 -0.00001 1.82576 R14 2.94278 0.00002 0.00004 0.00000 0.00004 2.94283 R15 2.95831 -0.00001 0.00003 0.00000 0.00003 2.95834 R16 2.91997 0.00002 0.00003 0.00000 0.00003 2.92000 R17 2.94061 0.00002 0.00007 0.00000 0.00007 2.94068 R18 2.07646 0.00000 -0.00002 0.00000 -0.00002 2.07644 R19 2.06733 0.00000 -0.00002 0.00000 -0.00002 2.06731 R20 2.89473 -0.00001 -0.00001 0.00000 -0.00001 2.89472 R21 2.07662 0.00000 -0.00003 0.00000 -0.00003 2.07659 R22 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R23 2.06941 0.00000 -0.00001 0.00000 -0.00001 2.06941 R24 2.06657 0.00000 -0.00002 0.00000 -0.00002 2.06655 R25 2.06860 0.00000 -0.00002 0.00000 -0.00002 2.06859 R26 2.90625 -0.00001 -0.00007 0.00000 -0.00007 2.90618 R27 2.92051 0.00000 -0.00002 0.00000 -0.00002 2.92048 R28 2.07671 0.00000 -0.00001 0.00000 -0.00001 2.07670 R29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 R30 2.06847 0.00000 -0.00001 0.00000 -0.00001 2.06846 R31 2.07363 0.00000 -0.00002 0.00000 -0.00002 2.07360 R32 2.89658 -0.00001 -0.00002 0.00000 -0.00002 2.89656 R33 2.07819 -0.00001 -0.00003 0.00000 -0.00003 2.07815 R34 2.07022 -0.00001 0.00003 0.00000 0.00003 2.07025 R35 2.06939 0.00000 -0.00001 0.00000 -0.00001 2.06938 R36 2.07173 0.00000 -0.00001 0.00000 -0.00001 2.07172 R37 2.06778 0.00000 -0.00001 0.00000 -0.00001 2.06777 R38 2.06837 -0.00001 -0.00002 0.00000 -0.00002 2.06835 R39 2.06687 0.00000 0.00001 0.00000 0.00001 2.06689 R40 2.06836 0.00000 -0.00003 0.00000 -0.00003 2.06833 A1 2.09658 0.00000 0.00004 0.00000 0.00004 2.09662 A2 2.09073 0.00000 -0.00001 0.00000 -0.00001 2.09072 A3 2.09587 0.00000 -0.00003 0.00000 -0.00003 2.09583 A4 2.13277 0.00000 -0.00004 0.00000 -0.00004 2.13273 A5 2.05264 0.00000 -0.00002 0.00000 -0.00002 2.05262 A6 2.09778 0.00000 0.00006 0.00000 0.00006 2.09784 A7 2.02860 0.00001 0.00002 0.00000 0.00002 2.02862 A8 2.12762 -0.00003 0.00032 0.00000 0.00032 2.12793 A9 2.12609 0.00002 -0.00032 0.00000 -0.00032 2.12577 A10 2.13675 0.00000 0.00001 0.00000 0.00001 2.13675 A11 2.09291 0.00000 -0.00007 0.00000 -0.00007 2.09284 A12 2.05353 0.00000 0.00006 0.00000 0.00006 2.05359 A13 2.09309 0.00000 0.00000 0.00000 0.00000 2.09308 A14 2.11265 0.00000 0.00002 0.00000 0.00002 2.11267 A15 2.07744 0.00000 -0.00001 0.00000 -0.00001 2.07743 A16 2.07859 -0.00001 -0.00002 0.00000 -0.00002 2.07857 A17 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A18 2.05577 0.00001 0.00003 0.00000 0.00003 2.05580 A19 1.90146 0.00001 0.00012 0.00000 0.00012 1.90158 A20 1.94858 0.00001 -0.00039 0.00000 -0.00039 1.94819 A21 1.91429 -0.00001 0.00014 0.00000 0.00014 1.91443 A22 1.93959 -0.00002 0.00014 0.00000 0.00014 1.93973 A23 1.90805 -0.00002 0.00017 0.00000 0.00017 1.90822 A24 1.90276 0.00001 -0.00006 0.00000 -0.00006 1.90270 A25 1.84767 0.00002 0.00003 0.00000 0.00003 1.84770 A26 2.04082 0.00005 -0.00021 0.00000 -0.00021 2.04060 A27 1.87404 -0.00002 -0.00001 0.00000 -0.00001 1.87403 A28 1.90021 -0.00002 -0.00001 0.00000 -0.00001 1.90020 A29 1.90525 -0.00001 0.00025 0.00000 0.00025 1.90550 A30 1.90048 -0.00002 -0.00006 0.00000 -0.00006 1.90043 A31 1.83168 0.00001 0.00006 0.00000 0.00006 1.83174 A32 2.06167 -0.00004 0.00026 0.00000 0.00026 2.06193 A33 1.87424 0.00001 -0.00004 0.00000 -0.00004 1.87419 A34 1.87412 0.00001 -0.00005 0.00000 -0.00005 1.87407 A35 1.89737 0.00002 0.00002 0.00000 0.00002 1.89738 A36 1.89452 0.00000 -0.00019 0.00000 -0.00019 1.89433 A37 1.85118 -0.00001 -0.00002 0.00000 -0.00002 1.85117 A38 1.91686 0.00001 -0.00002 0.00000 -0.00002 1.91684 A39 1.95187 0.00000 -0.00001 0.00000 -0.00001 1.95185 A40 1.96046 0.00000 0.00007 0.00000 0.00007 1.96053 A41 1.87678 0.00000 0.00000 0.00000 0.00000 1.87678 A42 1.86958 0.00000 -0.00004 0.00000 -0.00004 1.86954 A43 1.88454 0.00000 0.00000 0.00000 0.00000 1.88454 A44 1.93025 0.00000 0.00017 0.00000 0.00017 1.93042 A45 1.94707 0.00001 -0.00003 0.00000 -0.00003 1.94704 A46 1.88847 0.00000 0.00003 0.00000 0.00003 1.88850 A47 1.94048 -0.00001 0.00015 0.00000 0.00015 1.94063 A48 1.87279 0.00000 -0.00019 0.00000 -0.00019 1.87260 A49 1.88179 0.00000 -0.00015 0.00000 -0.00015 1.88164 A50 1.95697 0.00001 0.00002 0.00000 0.00002 1.95699 A51 1.93665 0.00001 -0.00006 0.00000 -0.00006 1.93659 A52 1.93431 -0.00001 -0.00006 0.00000 -0.00006 1.93425 A53 1.87304 0.00000 0.00004 0.00000 0.00004 1.87309 A54 1.87904 0.00000 0.00003 0.00000 0.00003 1.87907 A55 1.88060 0.00000 0.00002 0.00000 0.00002 1.88062 A56 2.00642 0.00001 0.00005 0.00000 0.00005 2.00647 A57 1.89455 -0.00001 -0.00006 0.00000 -0.00006 1.89449 A58 1.90456 0.00000 -0.00007 0.00000 -0.00007 1.90449 A59 1.91144 0.00000 -0.00004 0.00000 -0.00004 1.91140 A60 1.89387 0.00000 0.00006 0.00000 0.00006 1.89393 A61 1.84634 0.00000 0.00005 0.00000 0.00005 1.84639 A62 1.93580 0.00000 0.00003 0.00000 0.00003 1.93583 A63 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A64 1.95883 0.00000 -0.00003 0.00000 -0.00003 1.95881 A65 1.87717 0.00000 -0.00001 0.00000 -0.00001 1.87716 A66 1.87232 0.00000 0.00001 0.00000 0.00001 1.87232 A67 1.87710 0.00000 0.00000 0.00000 0.00000 1.87710 A68 1.94889 0.00001 0.00002 0.00000 0.00002 1.94891 A69 1.96008 0.00000 0.00003 0.00000 0.00003 1.96011 A70 1.91781 0.00001 0.00000 0.00000 0.00000 1.91781 A71 1.88156 -0.00001 0.00000 0.00000 0.00000 1.88156 A72 1.86428 -0.00001 0.00002 0.00000 0.00002 1.86430 A73 1.88762 0.00000 -0.00008 0.00000 -0.00008 1.88754 D1 -0.00004 0.00000 0.00010 0.00000 0.00010 0.00006 D2 -3.13920 0.00000 0.00005 0.00000 0.00005 -3.13915 D3 3.13761 0.00000 0.00007 0.00000 0.00007 3.13769 D4 -0.00155 0.00000 0.00003 0.00000 0.00003 -0.00152 D5 -0.00135 0.00000 0.00003 0.00000 0.00003 -0.00132 D6 3.13750 0.00000 -0.00004 0.00000 -0.00004 3.13745 D7 -3.13899 0.00000 0.00006 0.00000 0.00006 -3.13893 D8 -0.00014 0.00000 -0.00002 0.00000 -0.00002 -0.00016 D9 0.00204 0.00000 -0.00018 0.00000 -0.00018 0.00186 D10 3.09928 0.00000 0.00020 0.00000 0.00020 3.09948 D11 3.14114 0.00000 -0.00014 0.00000 -0.00014 3.14100 D12 -0.04481 0.00000 0.00025 0.00000 0.00025 -0.04456 D13 -0.00279 0.00000 0.00016 0.00000 0.00016 -0.00263 D14 3.14138 -0.00001 0.00020 0.00000 0.00020 3.14158 D15 -3.10007 0.00000 -0.00025 0.00000 -0.00025 -3.10032 D16 0.04410 0.00000 -0.00020 0.00000 -0.00020 0.04390 D17 2.53084 0.00001 -0.00438 0.00000 -0.00438 2.52646 D18 -1.63466 -0.00001 -0.00433 0.00000 -0.00433 -1.63899 D19 0.40230 0.00000 -0.00412 0.00000 -0.00412 0.39818 D20 -0.65758 0.00000 -0.00396 0.00000 -0.00396 -0.66154 D21 1.46011 -0.00002 -0.00392 0.00000 -0.00392 1.45619 D22 -2.78611 -0.00001 -0.00371 0.00000 -0.00371 -2.78982 D23 0.00152 0.00000 -0.00004 0.00000 -0.00004 0.00148 D24 -3.13693 0.00000 -0.00003 0.00000 -0.00003 -3.13695 D25 3.14058 0.00000 -0.00008 0.00000 -0.00008 3.14050 D26 0.00214 0.00000 -0.00007 0.00000 -0.00007 0.00207 D27 0.00063 0.00000 -0.00006 0.00000 -0.00006 0.00057 D28 -3.13836 0.00000 0.00001 0.00000 0.00001 -3.13835 D29 3.13914 0.00000 -0.00007 0.00000 -0.00007 3.13906 D30 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D31 0.00070 0.00000 -0.00004 0.00000 -0.00004 0.00066 D32 3.13958 0.00000 -0.00011 0.00000 -0.00011 3.13946 D33 -1.07320 0.00000 -0.00005 0.00000 -0.00005 -1.07325 D34 3.06312 -0.00001 -0.00023 0.00000 -0.00023 3.06289 D35 1.08888 0.00000 -0.00030 0.00000 -0.00030 1.08858 D36 3.08869 0.00002 -0.00008 0.00000 -0.00008 3.08861 D37 0.94183 0.00001 -0.00027 0.00000 -0.00027 0.94156 D38 -1.03242 0.00002 -0.00033 0.00000 -0.00033 -1.03275 D39 1.07642 0.00000 -0.00018 0.00000 -0.00018 1.07624 D40 -1.07044 -0.00001 -0.00036 0.00000 -0.00036 -1.07080 D41 -3.04469 -0.00001 -0.00042 0.00000 -0.00042 -3.04511 D42 -1.09039 0.00000 -0.00234 0.00000 -0.00234 -1.09273 D43 3.04140 0.00000 -0.00252 0.00000 -0.00252 3.03889 D44 1.05708 -0.00001 -0.00246 0.00000 -0.00246 1.05462 D45 1.05150 0.00000 -0.00263 0.00000 -0.00263 1.04887 D46 -1.09989 0.00000 -0.00281 0.00000 -0.00281 -1.10270 D47 -3.08421 -0.00001 -0.00275 0.00000 -0.00275 -3.08696 D48 3.09880 0.00002 -0.00260 0.00000 -0.00260 3.09619 D49 0.94740 0.00001 -0.00278 0.00000 -0.00278 0.94463 D50 -1.03692 0.00001 -0.00272 0.00000 -0.00272 -1.03964 D51 -1.16083 0.00001 -0.00051 0.00000 -0.00051 -1.16134 D52 0.95514 0.00000 -0.00047 0.00000 -0.00047 0.95467 D53 3.05699 0.00001 -0.00055 0.00000 -0.00055 3.05644 D54 2.96738 -0.00001 -0.00007 0.00000 -0.00007 2.96731 D55 -1.19983 -0.00001 -0.00003 0.00000 -0.00003 -1.19986 D56 0.90201 0.00000 -0.00011 0.00000 -0.00011 0.90191 D57 0.91653 0.00000 -0.00025 0.00000 -0.00025 0.91628 D58 3.03250 -0.00001 -0.00021 0.00000 -0.00021 3.03230 D59 -1.14883 0.00000 -0.00029 0.00000 -0.00029 -1.14912 D60 2.35269 -0.00001 -0.00190 0.00000 -0.00190 2.35079 D61 -1.76108 -0.00001 -0.00161 0.00000 -0.00161 -1.76269 D62 0.30612 -0.00001 -0.00179 0.00000 -0.00179 0.30433 D63 -1.79978 0.00000 -0.00186 0.00000 -0.00186 -1.80164 D64 0.36963 0.00000 -0.00156 0.00000 -0.00156 0.36807 D65 2.43684 0.00000 -0.00175 0.00000 -0.00175 2.43509 D66 0.19076 0.00000 -0.00168 0.00000 -0.00168 0.18908 D67 2.36017 -0.00001 -0.00139 0.00000 -0.00139 2.35878 D68 -1.85581 0.00000 -0.00157 0.00000 -0.00157 -1.85738 D69 3.12712 0.00000 0.00101 0.00000 0.00101 3.12813 D70 1.04489 -0.00001 0.00103 0.00000 0.00103 1.04593 D71 -1.07738 0.00000 0.00099 0.00000 0.00099 -1.07639 D72 -1.01631 0.00000 0.00116 0.00000 0.00116 -1.01515 D73 -3.09854 -0.00001 0.00118 0.00000 0.00118 -3.09736 D74 1.06237 0.00000 0.00114 0.00000 0.00114 1.06351 D75 0.98994 0.00000 0.00105 0.00000 0.00105 0.99098 D76 -1.09229 0.00000 0.00107 0.00000 0.00107 -1.09122 D77 3.06862 0.00000 0.00103 0.00000 0.00103 3.06965 D78 -3.12558 0.00000 0.00060 0.00000 0.00060 -3.12498 D79 -1.03134 0.00000 0.00063 0.00000 0.00063 -1.03071 D80 1.05734 0.00000 0.00059 0.00000 0.00059 1.05793 D81 0.98443 0.00000 0.00041 0.00000 0.00041 0.98484 D82 3.07867 0.00000 0.00044 0.00000 0.00044 3.07911 D83 -1.11584 0.00000 0.00040 0.00000 0.00040 -1.11544 D84 -1.06938 0.00000 0.00062 0.00000 0.00062 -1.06875 D85 1.02486 0.00000 0.00065 0.00000 0.00065 1.02552 D86 3.11354 0.00000 0.00061 0.00000 0.00061 3.11415 D87 2.96063 0.00000 -0.00102 0.00000 -0.00102 2.95961 D88 -1.17551 0.00000 -0.00108 0.00000 -0.00108 -1.17659 D89 0.82883 0.00000 -0.00108 0.00000 -0.00108 0.82775 D90 -1.15891 0.00000 -0.00071 0.00000 -0.00071 -1.15962 D91 0.98814 0.00000 -0.00077 0.00000 -0.00077 0.98737 D92 2.99248 0.00000 -0.00077 0.00000 -0.00077 2.99171 D93 0.88943 0.00000 -0.00094 0.00000 -0.00094 0.88849 D94 3.03648 0.00000 -0.00100 0.00000 -0.00100 3.03548 D95 -1.24237 0.00000 -0.00100 0.00000 -0.00100 -1.24337 D96 -3.08770 0.00000 0.00071 0.00000 0.00071 -3.08699 D97 -1.00082 0.00000 0.00071 0.00000 0.00071 -1.00010 D98 1.10149 0.00000 0.00070 0.00000 0.00070 1.10219 D99 1.05749 0.00000 0.00078 0.00000 0.00078 1.05827 D100 -3.13881 0.00000 0.00078 0.00000 0.00078 -3.13803 D101 -1.03650 0.00000 0.00077 0.00000 0.00077 -1.03573 D102 -0.95015 0.00000 0.00070 0.00000 0.00070 -0.94944 D103 1.13673 0.00000 0.00071 0.00000 0.00071 1.13744 D104 -3.04414 0.00000 0.00069 0.00000 0.00069 -3.04345 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.017097 0.001800 NO RMS Displacement 0.003284 0.001200 NO Predicted change in Energy=-7.432130D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012974 -0.020572 -0.020124 2 6 0 -0.010918 1.375087 -0.015823 3 6 0 1.177209 2.120731 -0.004476 4 6 0 2.375535 1.381848 0.000045 5 6 0 2.394235 -0.009745 -0.003200 6 6 0 1.192984 -0.722840 -0.013013 7 8 0 1.262319 -2.089183 -0.011933 8 6 0 1.173125 3.662399 -0.054893 9 6 0 2.328337 4.267458 0.796283 10 6 0 1.316231 4.141980 -1.538222 11 6 0 2.597884 3.778761 -2.294466 12 6 0 2.314381 3.961092 2.321906 13 6 0 3.717065 3.556548 2.805546 14 6 0 1.765554 5.154743 3.135793 15 6 0 1.481605 4.855180 4.611965 16 6 0 -0.172982 4.232733 0.445457 17 1 0 -0.958352 -0.559909 -0.025296 18 1 0 -0.970585 1.878747 -0.019301 19 1 0 3.328745 1.897931 0.008758 20 1 0 3.331273 -0.556851 0.004721 21 1 0 0.365640 -2.448886 -0.017374 22 1 0 2.310926 5.355872 0.646521 23 1 0 3.284835 3.940286 0.378137 24 1 0 1.202185 5.234923 -1.542351 25 1 0 0.457945 3.744955 -2.095330 26 1 0 2.548566 4.167427 -3.317067 27 1 0 2.738570 2.696254 -2.359917 28 1 0 3.491031 4.208003 -1.829389 29 1 0 1.649555 3.103087 2.493693 30 1 0 3.732201 3.319077 3.873494 31 1 0 4.075895 2.671989 2.269913 32 1 0 4.437377 4.366431 2.634322 33 1 0 2.480073 5.987326 3.060736 34 1 0 0.841050 5.512326 2.669304 35 1 0 1.045029 5.726821 5.110783 36 1 0 0.773363 4.024966 4.716959 37 1 0 2.388705 4.586591 5.161822 38 1 0 -0.996085 3.976379 -0.228905 39 1 0 -0.432697 3.868776 1.443640 40 1 0 -0.123234 5.325461 0.483282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395667 0.000000 3 C 2.449890 1.402769 0.000000 4 C 2.769866 2.386515 1.407819 0.000000 5 C 2.407293 2.775371 2.453586 1.391723 0.000000 6 C 1.395552 2.418819 2.843628 2.414189 1.396998 7 O 2.430142 3.690842 4.210781 3.645195 2.367567 8 C 3.869407 2.575904 1.542497 2.578705 3.870197 9 C 4.953328 3.807551 2.564127 2.993822 4.351779 10 C 4.625824 3.425598 2.541092 3.332674 4.555788 11 C 5.140442 4.216126 3.164085 3.325569 4.432172 12 C 5.172556 4.190396 3.176814 3.470920 4.602179 13 C 5.890109 5.159143 4.050760 3.794715 4.728359 14 C 6.317187 5.232049 4.405981 4.943655 6.076220 15 C 6.889337 5.979557 5.374141 5.842342 6.767580 16 C 4.281702 2.899170 2.546764 3.849789 4.979008 17 H 1.088417 2.154514 3.427374 3.858221 3.397501 18 H 2.127071 1.083811 2.161434 3.382869 3.858585 19 H 3.853384 3.380432 2.163082 1.083987 2.124307 20 H 3.387063 3.860447 3.436499 2.161484 1.085093 21 H 2.457655 3.842469 4.641144 4.326027 3.172508 22 H 5.895004 4.655783 3.489304 4.026782 5.405453 23 H 5.169385 4.194930 2.810562 2.741420 4.067103 24 H 5.604821 4.324378 3.473309 4.312995 5.594329 25 H 4.325210 3.187547 2.743559 3.694864 4.714234 26 H 5.913599 5.024573 4.128298 4.335045 5.334257 27 H 4.519598 3.847069 2.883952 2.725597 3.604874 28 H 5.782070 4.855727 3.611202 3.546591 4.725180 29 H 4.340566 3.469989 2.725615 3.115765 4.059402 30 H 6.351366 5.737319 4.796110 4.538393 5.282042 31 H 5.404905 4.858867 3.725468 3.115765 3.897014 32 H 6.789514 5.979861 4.757638 4.483118 5.502896 33 H 7.197348 6.078076 5.103287 5.530750 6.734979 34 H 6.210905 5.005248 4.331861 5.151741 6.328344 35 H 7.776767 6.806960 6.259970 6.838763 7.802652 36 H 6.278906 5.480528 5.106971 5.639354 6.417634 37 H 7.338022 6.548279 5.851395 6.075730 6.914028 38 H 4.121373 2.789746 2.866532 4.260497 5.237786 39 H 4.176817 2.920003 2.782894 4.019321 5.012766 40 H 5.370814 3.983363 3.492757 4.693554 5.919354 6 7 8 9 10 6 C 0.000000 7 O 1.368102 0.000000 8 C 4.385484 5.752434 0.000000 9 C 5.181415 6.495883 1.557277 0.000000 10 C 5.099796 6.415595 1.565485 2.547552 0.000000 11 C 5.238624 6.436339 2.656910 3.140734 1.531818 12 C 5.352439 6.569587 2.653461 1.556143 3.991192 13 C 5.712129 6.770395 3.829483 2.543834 4.997505 14 C 6.692443 7.914284 3.571910 2.564625 4.803540 15 C 7.251760 8.345820 4.826743 3.952442 6.193610 16 C 5.160791 6.498917 1.545197 2.526041 2.482131 17 H 2.157532 2.696338 4.729901 5.897524 5.437871 18 H 3.383685 4.553063 2.788938 4.153794 3.557931 19 H 3.380886 4.490838 2.786413 2.689921 3.388084 20 H 2.144795 2.574663 4.739539 4.990632 5.340419 21 H 1.914094 0.966152 6.164515 7.044395 6.830528 22 H 6.215747 7.547316 2.157411 1.098807 2.689992 23 H 5.125776 6.371595 2.173489 1.093973 2.754726 24 H 6.150927 7.482535 2.164766 2.770093 1.098886 25 H 4.983725 6.246977 2.163720 3.483217 1.097567 26 H 6.055500 7.191906 3.576125 4.120456 2.164159 27 H 4.425720 5.531072 2.949100 3.549447 2.188230 28 H 5.735281 6.922778 2.969715 2.872203 2.195197 29 H 4.596710 5.778216 2.652377 2.167419 4.176930 30 H 6.155457 7.102545 4.700954 3.512761 5.983373 31 H 5.004776 5.982624 3.848598 2.787663 4.927323 32 H 6.590534 7.665417 4.287526 2.799327 5.215559 33 H 7.492053 8.726639 4.101286 2.847581 5.090211 34 H 6.796762 8.071521 3.309645 2.696280 4.450497 35 H 8.238525 9.347693 5.564391 4.731969 6.840654 36 H 6.714937 7.744955 4.802274 4.224742 6.279785 37 H 7.509908 8.520707 5.435612 4.377604 6.799888 38 H 5.188574 6.475995 2.198712 3.491063 2.662431 39 H 5.084055 6.363101 2.206095 2.863796 3.467693 40 H 6.209725 7.559229 2.176225 2.688409 2.749394 11 12 13 14 15 11 C 0.000000 12 C 4.628662 0.000000 13 C 5.226095 1.537883 0.000000 14 C 5.663375 1.545452 2.543950 0.000000 15 C 7.078386 2.595626 3.153867 1.532791 0.000000 16 C 3.923133 3.127592 4.599969 3.441793 4.526024 17 H 6.051447 6.054717 6.842398 7.075974 7.535302 18 H 4.639009 4.539650 5.724407 5.307846 6.026692 19 H 3.062110 3.261323 3.274726 4.777943 5.774666 20 H 4.962021 5.178343 4.991344 6.699059 7.344253 21 H 6.996546 7.096313 7.434122 8.349695 8.719263 22 H 3.349482 2.179986 3.142639 2.556239 4.082060 23 H 2.764199 2.172660 2.495274 3.374579 4.691904 24 H 2.152687 4.218070 5.295826 4.712626 6.172348 25 H 2.149450 4.796358 5.888628 5.573329 6.875194 26 H 1.095083 5.647604 6.262982 6.574747 8.030003 27 H 1.093571 4.868185 5.327248 6.098668 7.405948 28 H 1.094648 4.321889 4.685948 5.341032 6.778471 29 H 4.927711 1.098944 2.139504 2.152915 2.754109 30 H 6.288221 2.197686 1.094137 2.789547 2.823143 31 H 4.923720 2.183443 1.094581 3.500213 4.120907 32 H 5.293585 2.183807 1.097304 2.830468 3.589782 33 H 5.793948 2.163087 2.739334 1.099711 2.164487 34 H 5.543531 2.167422 3.480674 1.095530 2.148507 35 H 7.813067 3.536508 4.142943 2.178765 1.095069 36 H 7.249109 2.848701 3.540946 2.181955 1.096306 37 H 7.502838 2.908933 2.894402 2.194517 1.094219 38 H 4.149965 4.179242 5.621204 4.509588 5.508653 39 H 4.813104 2.885535 4.378675 3.057679 3.830904 40 H 4.184812 3.344251 4.823884 3.260749 4.454514 16 17 18 19 20 16 C 0.000000 17 H 4.879327 0.000000 18 H 2.528522 2.438694 0.000000 19 H 4.231324 4.941795 4.299465 0.000000 20 H 5.950980 4.289731 4.943551 2.454786 0.000000 21 H 6.719253 2.306784 4.529228 5.260750 3.517850 22 H 2.733436 6.792348 4.827218 3.660608 6.034344 23 H 3.470815 6.198318 4.745155 2.075953 4.512852 24 H 2.616649 6.367846 4.278380 4.250143 6.361690 25 H 2.663005 4.982248 3.135814 4.010009 5.583168 26 H 4.644101 6.744030 5.338328 4.101268 5.828010 27 H 4.325277 5.451632 4.461461 2.568316 4.065157 28 H 4.312833 6.766443 5.348633 2.956612 5.108161 29 H 2.965302 5.154030 3.831355 3.232179 4.734797 30 H 5.276047 7.228305 6.272528 4.137466 5.490990 31 H 4.880320 6.407557 5.597919 2.504041 4.013846 32 H 5.105333 7.775364 6.517388 3.770430 5.690077 33 H 4.117886 8.013280 6.186606 5.172811 7.272553 34 H 2.758825 6.882642 4.869653 5.131373 7.080687 35 H 5.047883 8.361568 6.722212 6.775428 8.413282 36 H 4.380008 6.819744 5.484503 5.763803 7.052740 37 H 5.378807 8.037130 6.742498 5.887838 7.344326 38 H 1.094522 4.541013 2.108233 4.804226 6.271426 39 H 1.093749 4.695460 2.527793 4.482362 5.985326 40 H 1.094514 5.966042 3.584750 4.887668 6.838438 21 22 23 24 25 21 H 0.000000 22 H 8.070883 0.000000 23 H 7.035598 1.739084 0.000000 24 H 7.878217 2.456643 3.114770 0.000000 25 H 6.533765 3.680535 3.761316 1.754903 0.000000 26 H 7.709004 4.144744 3.774681 2.470204 2.458011 27 H 6.131132 4.036721 3.056626 3.077943 2.524089 28 H 7.574011 2.973277 2.233240 2.525029 3.079731 29 H 6.227222 2.987390 2.801896 4.586341 4.784461 30 H 7.729295 4.072090 3.578206 6.277167 6.821217 31 H 6.724659 3.599131 2.411051 5.418505 5.770283 32 H 8.370130 3.074433 2.569110 5.354003 6.212224 33 H 9.225794 2.501156 3.469057 4.836065 5.975136 34 H 8.415768 2.505328 3.700384 4.236202 5.096284 35 H 9.674800 4.655076 5.532303 6.673144 7.496701 36 H 8.030624 4.550152 5.013984 6.389589 6.825334 37 H 8.967430 4.581025 4.909623 6.839159 7.556616 38 H 6.571384 3.688590 4.323896 2.853325 2.377247 39 H 6.533358 3.220920 3.867874 3.668153 3.651423 40 H 7.805776 2.439817 3.680313 2.422421 3.079775 26 27 28 29 30 26 H 0.000000 27 H 1.765385 0.000000 28 H 1.761553 1.770040 0.000000 29 H 5.975447 4.990891 4.827102 0.000000 30 H 7.336543 6.342762 5.776784 2.507573 0.000000 31 H 5.981924 4.819165 4.416524 2.474479 1.763043 32 H 6.247098 5.533341 4.565675 3.063947 1.769116 33 H 6.632729 6.346768 5.301071 3.054527 3.057443 34 H 6.368752 6.068271 5.381626 2.547343 3.823503 35 H 8.701781 8.237947 7.513702 3.754810 3.814317 36 H 8.229047 7.463893 7.090409 2.561345 3.156650 37 H 8.490748 7.763526 7.087699 3.141025 2.251968 38 H 4.705082 4.486377 4.769634 3.895458 6.294317 39 H 5.625074 5.089085 5.120882 2.454519 4.853116 40 H 4.787715 4.815229 4.433968 3.481879 5.512123 31 32 33 34 35 31 H 0.000000 32 H 1.770479 0.000000 33 H 3.763444 2.576853 0.000000 34 H 4.323338 3.774635 1.750783 0.000000 35 H 5.156423 4.414923 2.515930 2.459356 0.000000 36 H 4.327274 4.228354 3.083308 2.531741 1.767827 37 H 3.856870 3.260948 2.526849 3.076503 1.763008 38 H 5.802629 6.154082 5.191274 3.759497 5.978500 39 H 4.737344 5.038155 3.948099 2.413698 4.368517 40 H 5.278793 5.132825 3.722707 2.396551 4.789540 36 37 38 39 40 36 H 0.000000 37 H 1.767104 0.000000 38 H 5.253083 6.394459 0.000000 39 H 3.491933 4.722335 1.768161 0.000000 40 H 4.518761 5.361390 1.757584 1.772001 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.801327 -0.653642 1.256583 2 6 0 -1.610121 0.062638 1.382508 3 6 0 -0.805809 0.375786 0.276714 4 6 0 -1.267988 -0.071674 -0.975534 5 6 0 -2.452342 -0.787840 -1.121496 6 6 0 -3.229959 -1.084823 0.000429 7 8 0 -4.383654 -1.794295 -0.192812 8 6 0 0.481252 1.214502 0.415736 9 6 0 1.585879 0.738739 -0.573486 10 6 0 0.159506 2.722799 0.146918 11 6 0 -0.355852 3.115308 -1.241178 12 6 0 2.094313 -0.723077 -0.411717 13 6 0 2.187250 -1.418348 -1.780309 14 6 0 3.446960 -0.774576 0.334015 15 6 0 3.899039 -2.176544 0.757759 16 6 0 1.034780 1.151008 1.856989 17 1 0 -3.393396 -0.878267 2.141823 18 1 0 -1.314929 0.375423 2.377331 19 1 0 -0.692858 0.137518 -1.870236 20 1 0 -2.785406 -1.125661 -2.097392 21 1 0 -4.816155 -1.928547 0.660633 22 1 0 2.434823 1.429246 -0.474134 23 1 0 1.227416 0.877682 -1.597681 24 1 0 1.072639 3.296151 0.359063 25 1 0 -0.578405 3.038995 0.895357 26 1 0 -0.548583 4.192771 -1.274834 27 1 0 -1.291607 2.605449 -1.486744 28 1 0 0.367768 2.892610 -2.031770 29 1 0 1.358884 -1.278026 0.187329 30 1 0 2.526983 -2.454801 -1.693806 31 1 0 1.212403 -1.435409 -2.277793 32 1 0 2.889608 -0.891598 -2.438567 33 1 0 4.216476 -0.318039 -0.305347 34 1 0 3.388488 -0.143091 1.227320 35 1 0 4.833573 -2.130623 1.326718 36 1 0 3.147541 -2.657784 1.394583 37 1 0 4.073065 -2.832492 -0.100589 38 1 0 0.362248 1.638207 2.569952 39 1 0 1.193692 0.123258 2.195756 40 1 0 1.991477 1.679849 1.911940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6589715 0.3265441 0.2783604 Standard basis: 6-31G(d,p) (6D, 7F) There are 360 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. 360 basis functions, 616 primitive gaussians, 360 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1146.2772768720 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 360 RedAO= T NBF= 360 NBsUse= 360 1.00D-06 NBFU= 360 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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(RB+HF-LYP) = -661.314242510 A.U. after 8 cycles Convg = 0.3679D-08 -V/T = 2.0099 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010794 0.000014332 -0.000001977 2 6 -0.000005085 -0.000002708 -0.000015314 3 6 0.000024164 -0.000004793 0.000003405 4 6 -0.000004059 0.000000335 0.000002155 5 6 -0.000002799 -0.000003122 -0.000005564 6 6 0.000005035 -0.000022714 -0.000001810 7 8 0.000006997 0.000013604 -0.000005662 8 6 0.000011639 0.000012643 0.000014409 9 6 0.000000571 -0.000004062 0.000009073 10 6 -0.000010854 0.000000008 -0.000006879 11 6 -0.000004694 -0.000008327 0.000005827 12 6 -0.000010577 -0.000004761 -0.000001862 13 6 -0.000003350 0.000005566 -0.000005587 14 6 0.000002310 0.000000864 0.000004012 15 6 0.000011563 -0.000004944 -0.000005269 16 6 0.000000674 -0.000022031 -0.000003512 17 1 -0.000001888 0.000001801 -0.000002315 18 1 -0.000007056 0.000011021 -0.000000893 19 1 0.000000415 -0.000006335 -0.000001477 20 1 0.000001540 0.000000640 -0.000004433 21 1 -0.000004549 0.000004901 -0.000005940 22 1 -0.000000654 0.000008942 0.000014646 23 1 -0.000000233 0.000011199 -0.000000758 24 1 0.000014984 0.000009768 0.000003865 25 1 -0.000014505 0.000019114 0.000007691 26 1 -0.000004403 0.000000306 -0.000002008 27 1 0.000000427 -0.000005291 0.000001533 28 1 -0.000001435 0.000005295 -0.000000218 29 1 -0.000009071 -0.000002074 -0.000012369 30 1 -0.000001779 -0.000000180 0.000004622 31 1 0.000003202 -0.000006381 -0.000001656 32 1 0.000007626 -0.000001290 0.000000753 33 1 -0.000001747 0.000007748 -0.000005060 34 1 0.000002524 -0.000005072 0.000014709 35 1 0.000003927 -0.000001658 0.000003869 36 1 -0.000000922 -0.000005640 0.000002517 37 1 0.000006970 -0.000010720 0.000004622 38 1 -0.000006953 -0.000008861 -0.000003696 39 1 0.000002819 -0.000000234 0.000000339 40 1 0.000000019 0.000003112 -0.000003790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024164 RMS 0.000007556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047540 RMS 0.000008535 Search for a local minimum. Step number 12 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 8 12 Eigenvalues --- 0.00126 0.00264 0.00318 0.00354 0.00389 Eigenvalues --- 0.00403 0.00445 0.00518 0.00820 0.01536 Eigenvalues --- 0.02105 0.02155 0.02175 0.02185 0.02192 Eigenvalues --- 0.02197 0.02203 0.02222 0.02232 0.03181 Eigenvalues --- 0.03369 0.03545 0.03736 0.04552 0.04712 Eigenvalues --- 0.04745 0.04878 0.05018 0.05270 0.05318 Eigenvalues --- 0.05412 0.05427 0.05453 0.05540 0.05562 Eigenvalues --- 0.05579 0.05670 0.06724 0.07426 0.08748 Eigenvalues --- 0.09115 0.09253 0.12480 0.12791 0.13102 Eigenvalues --- 0.14929 0.15604 0.15916 0.15967 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16025 0.16077 Eigenvalues --- 0.16104 0.16155 0.16489 0.17081 0.17264 Eigenvalues --- 0.19120 0.21969 0.22207 0.22444 0.23894 Eigenvalues --- 0.24644 0.25020 0.25257 0.27792 0.28388 Eigenvalues --- 0.28848 0.29073 0.29130 0.29791 0.30091 Eigenvalues --- 0.30640 0.32630 0.33496 0.33823 0.33871 Eigenvalues --- 0.33916 0.33922 0.34091 0.34170 0.34269 Eigenvalues --- 0.34364 0.34428 0.34432 0.34442 0.34450 Eigenvalues --- 0.34473 0.34492 0.34538 0.34669 0.34750 Eigenvalues --- 0.34910 0.35144 0.35264 0.35524 0.36562 Eigenvalues --- 0.37725 0.42700 0.43367 0.44697 0.46362 Eigenvalues --- 0.46874 0.47900 0.48778 0.548831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.58112869D-07. Quartic linear search produced a step of -0.76464. Iteration 1 RMS(Cart)= 0.00363920 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63743 -0.00001 0.00000 0.00001 0.00002 2.63745 R2 2.63721 0.00001 -0.00001 0.00003 0.00003 2.63724 R3 2.05681 0.00000 0.00000 0.00001 0.00001 2.05682 R4 2.65085 0.00000 -0.00001 -0.00001 -0.00002 2.65083 R5 2.04811 0.00001 0.00000 0.00001 0.00000 2.04811 R6 2.66039 0.00000 0.00000 0.00002 0.00002 2.66042 R7 2.91490 0.00000 -0.00002 -0.00003 -0.00005 2.91484 R8 2.62997 0.00000 -0.00001 -0.00002 -0.00003 2.62995 R9 2.04844 0.00000 0.00000 0.00001 0.00001 2.04845 R10 2.63994 0.00000 0.00000 0.00005 0.00006 2.64000 R11 2.05053 0.00000 0.00000 0.00001 0.00001 2.05054 R12 2.58534 -0.00002 -0.00001 -0.00008 -0.00009 2.58525 R13 1.82576 0.00000 0.00000 0.00002 0.00002 1.82578 R14 2.94283 0.00001 0.00001 -0.00004 -0.00003 2.94280 R15 2.95834 -0.00001 0.00000 0.00005 0.00005 2.95839 R16 2.92000 -0.00001 0.00000 -0.00006 -0.00006 2.91994 R17 2.94068 -0.00001 0.00001 0.00000 0.00001 2.94070 R18 2.07644 0.00001 0.00000 0.00001 0.00001 2.07645 R19 2.06731 0.00000 0.00000 0.00002 0.00002 2.06733 R20 2.89472 0.00000 0.00000 0.00001 0.00001 2.89472 R21 2.07659 0.00001 0.00000 0.00002 0.00001 2.07661 R22 2.07410 0.00000 0.00000 0.00001 0.00001 2.07411 R23 2.06941 0.00000 0.00000 0.00002 0.00002 2.06942 R24 2.06655 0.00001 0.00000 0.00000 0.00000 2.06655 R25 2.06859 0.00000 0.00000 0.00002 0.00002 2.06860 R26 2.90618 0.00000 -0.00001 0.00000 -0.00001 2.90616 R27 2.92048 0.00000 0.00000 -0.00003 -0.00004 2.92045 R28 2.07670 0.00000 0.00000 0.00001 0.00001 2.07671 R29 2.06762 0.00000 0.00000 0.00001 0.00001 2.06763 R30 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 R31 2.07360 0.00001 0.00000 0.00002 0.00002 2.07362 R32 2.89656 0.00000 0.00000 -0.00002 -0.00002 2.89653 R33 2.07815 0.00001 0.00000 0.00002 0.00002 2.07817 R34 2.07025 -0.00001 0.00000 0.00010 0.00010 2.07035 R35 2.06938 0.00000 0.00000 0.00001 0.00001 2.06939 R36 2.07172 0.00000 0.00000 0.00002 0.00002 2.07174 R37 2.06777 0.00001 0.00000 0.00002 0.00002 2.06779 R38 2.06835 0.00001 0.00000 0.00003 0.00003 2.06837 R39 2.06689 0.00000 0.00000 0.00002 0.00002 2.06691 R40 2.06833 0.00000 0.00000 0.00003 0.00002 2.06835 A1 2.09662 0.00000 0.00001 0.00003 0.00004 2.09666 A2 2.09072 0.00000 0.00000 -0.00001 -0.00001 2.09071 A3 2.09583 0.00000 0.00000 -0.00002 -0.00002 2.09581 A4 2.13273 0.00000 -0.00001 -0.00003 -0.00004 2.13269 A5 2.05262 0.00001 0.00000 0.00000 0.00000 2.05262 A6 2.09784 -0.00001 0.00001 0.00003 0.00004 2.09787 A7 2.02862 0.00000 0.00000 0.00003 0.00003 2.02865 A8 2.12793 -0.00005 0.00005 0.00015 0.00019 2.12813 A9 2.12577 0.00004 -0.00005 -0.00016 -0.00021 2.12556 A10 2.13675 0.00000 0.00000 0.00000 0.00000 2.13675 A11 2.09284 0.00001 -0.00001 -0.00002 -0.00003 2.09281 A12 2.05359 -0.00001 0.00001 0.00003 0.00004 2.05363 A13 2.09308 0.00000 0.00000 0.00000 0.00000 2.09309 A14 2.11267 0.00000 0.00000 -0.00001 -0.00001 2.11266 A15 2.07743 0.00000 0.00000 0.00001 0.00001 2.07744 A16 2.07857 0.00000 0.00000 -0.00003 -0.00003 2.07853 A17 2.14882 0.00000 0.00000 0.00004 0.00004 2.14886 A18 2.05580 0.00000 0.00000 -0.00001 0.00000 2.05579 A19 1.90158 -0.00001 0.00002 -0.00004 -0.00002 1.90156 A20 1.94819 0.00001 -0.00006 -0.00007 -0.00013 1.94806 A21 1.91443 -0.00001 0.00002 0.00025 0.00027 1.91470 A22 1.93973 -0.00002 0.00002 0.00004 0.00006 1.93980 A23 1.90822 0.00000 0.00003 0.00018 0.00020 1.90842 A24 1.90270 0.00001 -0.00001 -0.00040 -0.00041 1.90229 A25 1.84770 0.00000 0.00001 0.00000 0.00001 1.84771 A26 2.04060 0.00002 -0.00003 -0.00033 -0.00037 2.04024 A27 1.87403 0.00000 0.00000 -0.00024 -0.00024 1.87379 A28 1.90020 -0.00001 0.00000 0.00031 0.00031 1.90051 A29 1.90550 -0.00001 0.00004 -0.00009 -0.00005 1.90546 A30 1.90043 -0.00001 -0.00001 0.00030 0.00029 1.90071 A31 1.83174 0.00000 0.00001 0.00009 0.00010 1.83185 A32 2.06193 -0.00002 0.00004 0.00024 0.00028 2.06221 A33 1.87419 0.00001 -0.00001 -0.00007 -0.00008 1.87411 A34 1.87407 0.00000 -0.00001 -0.00006 -0.00006 1.87401 A35 1.89738 0.00001 0.00000 -0.00004 -0.00003 1.89735 A36 1.89433 0.00001 -0.00003 -0.00006 -0.00009 1.89424 A37 1.85117 0.00000 0.00000 -0.00005 -0.00005 1.85112 A38 1.91684 0.00000 0.00000 -0.00009 -0.00009 1.91674 A39 1.95185 0.00000 0.00000 0.00007 0.00007 1.95192 A40 1.96053 0.00000 0.00001 0.00008 0.00009 1.96062 A41 1.87678 0.00000 0.00000 -0.00003 -0.00003 1.87676 A42 1.86954 0.00000 -0.00001 -0.00003 -0.00004 1.86949 A43 1.88454 0.00000 0.00000 -0.00001 -0.00001 1.88453 A44 1.93042 -0.00001 0.00003 0.00023 0.00025 1.93068 A45 1.94704 0.00002 -0.00001 -0.00030 -0.00030 1.94674 A46 1.88850 -0.00001 0.00000 0.00002 0.00003 1.88853 A47 1.94063 -0.00002 0.00002 0.00018 0.00020 1.94083 A48 1.87260 0.00001 -0.00003 0.00004 0.00001 1.87261 A49 1.88164 0.00000 -0.00002 -0.00017 -0.00019 1.88145 A50 1.95699 -0.00001 0.00000 -0.00006 -0.00005 1.95694 A51 1.93659 0.00000 -0.00001 -0.00001 -0.00002 1.93657 A52 1.93425 0.00001 -0.00001 0.00004 0.00003 1.93428 A53 1.87309 0.00000 0.00001 0.00002 0.00002 1.87311 A54 1.87907 0.00000 0.00000 0.00000 0.00000 1.87907 A55 1.88062 0.00000 0.00000 0.00001 0.00002 1.88064 A56 2.00647 -0.00002 0.00001 0.00002 0.00003 2.00650 A57 1.89449 0.00001 -0.00001 0.00005 0.00004 1.89453 A58 1.90449 0.00001 -0.00001 -0.00017 -0.00018 1.90431 A59 1.91140 0.00001 -0.00001 0.00003 0.00003 1.91143 A60 1.89393 0.00001 0.00001 0.00004 0.00005 1.89398 A61 1.84639 -0.00001 0.00001 0.00002 0.00003 1.84643 A62 1.93583 0.00000 0.00000 -0.00002 -0.00002 1.93581 A63 1.93897 0.00000 0.00000 0.00002 0.00002 1.93899 A64 1.95881 0.00000 0.00000 0.00002 0.00002 1.95882 A65 1.87716 0.00000 0.00000 -0.00001 -0.00001 1.87715 A66 1.87232 0.00000 0.00000 0.00000 0.00000 1.87233 A67 1.87710 0.00000 0.00000 -0.00001 -0.00001 1.87710 A68 1.94891 -0.00001 0.00000 0.00005 0.00005 1.94896 A69 1.96011 0.00000 0.00000 -0.00006 -0.00006 1.96005 A70 1.91781 0.00000 0.00000 -0.00004 -0.00004 1.91777 A71 1.88156 0.00000 0.00000 0.00004 0.00004 1.88160 A72 1.86430 0.00000 0.00000 0.00012 0.00012 1.86442 A73 1.88754 0.00000 -0.00001 -0.00010 -0.00011 1.88743 D1 0.00006 0.00000 0.00002 0.00006 0.00007 0.00013 D2 -3.13915 0.00000 0.00001 0.00005 0.00006 -3.13909 D3 3.13769 0.00000 0.00001 0.00004 0.00005 3.13774 D4 -0.00152 0.00000 0.00000 0.00003 0.00004 -0.00148 D5 -0.00132 0.00000 0.00000 0.00004 0.00005 -0.00127 D6 3.13745 0.00000 -0.00001 0.00002 0.00001 3.13746 D7 -3.13893 0.00000 0.00001 0.00006 0.00006 -3.13887 D8 -0.00016 0.00000 0.00000 0.00003 0.00003 -0.00013 D9 0.00186 0.00000 -0.00003 -0.00015 -0.00017 0.00168 D10 3.09948 0.00000 0.00003 0.00025 0.00028 3.09977 D11 3.14100 0.00000 -0.00002 -0.00013 -0.00016 3.14085 D12 -0.04456 0.00000 0.00004 0.00026 0.00030 -0.04426 D13 -0.00263 0.00000 0.00002 0.00014 0.00017 -0.00247 D14 3.14158 0.00000 0.00003 0.00018 0.00021 -3.14140 D15 -3.10032 0.00000 -0.00004 -0.00026 -0.00030 -3.10062 D16 0.04390 0.00000 -0.00003 -0.00023 -0.00026 0.04364 D17 2.52646 0.00001 -0.00068 -0.00378 -0.00447 2.52200 D18 -1.63899 0.00001 -0.00068 -0.00343 -0.00411 -1.64310 D19 0.39818 0.00000 -0.00064 -0.00325 -0.00390 0.39428 D20 -0.66154 0.00001 -0.00062 -0.00336 -0.00398 -0.66551 D21 1.45619 0.00001 -0.00061 -0.00301 -0.00362 1.45257 D22 -2.78982 0.00000 -0.00058 -0.00283 -0.00341 -2.79323 D23 0.00148 0.00000 -0.00001 -0.00005 -0.00006 0.00142 D24 -3.13695 0.00000 0.00000 -0.00003 -0.00004 -3.13699 D25 3.14050 0.00000 -0.00001 -0.00008 -0.00010 3.14041 D26 0.00207 0.00000 -0.00001 -0.00006 -0.00007 0.00200 D27 0.00057 0.00000 -0.00001 -0.00004 -0.00005 0.00052 D28 -3.13835 0.00000 0.00000 -0.00002 -0.00002 -3.13837 D29 3.13906 0.00000 -0.00001 -0.00006 -0.00007 3.13899 D30 0.00014 0.00000 0.00000 -0.00004 -0.00004 0.00010 D31 0.00066 0.00000 -0.00001 -0.00003 -0.00004 0.00062 D32 3.13946 0.00000 -0.00002 -0.00006 -0.00007 3.13939 D33 -1.07325 0.00001 -0.00001 0.00089 0.00089 -1.07236 D34 3.06289 0.00001 -0.00004 0.00144 0.00140 3.06430 D35 1.08858 0.00001 -0.00005 0.00130 0.00126 1.08984 D36 3.08861 0.00001 -0.00001 0.00050 0.00049 3.08910 D37 0.94156 0.00001 -0.00004 0.00105 0.00101 0.94257 D38 -1.03275 0.00001 -0.00005 0.00091 0.00086 -1.03189 D39 1.07624 0.00000 -0.00003 0.00062 0.00060 1.07684 D40 -1.07080 0.00000 -0.00006 0.00117 0.00111 -1.06969 D41 -3.04511 0.00000 -0.00007 0.00103 0.00096 -3.04415 D42 -1.09273 0.00000 -0.00037 0.00151 0.00114 -1.09159 D43 3.03889 0.00000 -0.00039 0.00144 0.00105 3.03993 D44 1.05462 0.00000 -0.00038 0.00156 0.00117 1.05580 D45 1.04887 0.00002 -0.00041 0.00170 0.00129 1.05016 D46 -1.10270 0.00001 -0.00044 0.00163 0.00120 -1.10150 D47 -3.08696 0.00001 -0.00043 0.00175 0.00132 -3.08564 D48 3.09619 0.00003 -0.00041 0.00133 0.00092 3.09711 D49 0.94463 0.00002 -0.00043 0.00126 0.00083 0.94545 D50 -1.03964 0.00002 -0.00042 0.00138 0.00095 -1.03868 D51 -1.16134 0.00001 -0.00008 0.00121 0.00113 -1.16021 D52 0.95467 0.00001 -0.00007 0.00125 0.00118 0.95585 D53 3.05644 0.00001 -0.00009 0.00106 0.00098 3.05742 D54 2.96731 0.00000 -0.00001 0.00154 0.00153 2.96884 D55 -1.19986 0.00000 0.00000 0.00159 0.00158 -1.19828 D56 0.90191 0.00000 -0.00002 0.00139 0.00138 0.90329 D57 0.91628 0.00000 -0.00004 0.00153 0.00149 0.91778 D58 3.03230 -0.00001 -0.00003 0.00157 0.00154 3.03384 D59 -1.14912 0.00000 -0.00004 0.00138 0.00134 -1.14778 D60 2.35079 0.00000 -0.00030 -0.00420 -0.00450 2.34629 D61 -1.76269 -0.00002 -0.00025 -0.00402 -0.00427 -1.76696 D62 0.30433 0.00000 -0.00028 -0.00439 -0.00467 0.29966 D63 -1.80164 0.00001 -0.00029 -0.00484 -0.00513 -1.80676 D64 0.36807 -0.00001 -0.00024 -0.00466 -0.00490 0.36317 D65 2.43509 0.00001 -0.00027 -0.00503 -0.00530 2.42979 D66 0.18908 0.00000 -0.00026 -0.00461 -0.00488 0.18420 D67 2.35878 -0.00001 -0.00022 -0.00443 -0.00465 2.35413 D68 -1.85738 0.00000 -0.00025 -0.00480 -0.00505 -1.86243 D69 3.12813 -0.00001 0.00016 0.00204 0.00219 3.13033 D70 1.04593 -0.00001 0.00016 0.00208 0.00224 1.04817 D71 -1.07639 -0.00001 0.00015 0.00198 0.00214 -1.07425 D72 -1.01515 0.00000 0.00018 0.00209 0.00227 -1.01288 D73 -3.09736 0.00000 0.00018 0.00213 0.00232 -3.09504 D74 1.06351 0.00000 0.00018 0.00203 0.00221 1.06573 D75 0.99098 0.00000 0.00016 0.00198 0.00215 0.99313 D76 -1.09122 0.00000 0.00017 0.00203 0.00219 -1.08903 D77 3.06965 0.00000 0.00016 0.00193 0.00209 3.07174 D78 -3.12498 0.00000 0.00009 0.00101 0.00110 -3.12387 D79 -1.03071 0.00000 0.00010 0.00099 0.00108 -1.02962 D80 1.05793 0.00001 0.00009 0.00102 0.00111 1.05904 D81 0.98484 -0.00001 0.00006 0.00110 0.00116 0.98601 D82 3.07911 -0.00001 0.00007 0.00108 0.00115 3.08026 D83 -1.11544 0.00000 0.00006 0.00111 0.00118 -1.11426 D84 -1.06875 0.00000 0.00010 0.00118 0.00128 -1.06747 D85 1.02552 0.00000 0.00010 0.00116 0.00126 1.02678 D86 3.11415 0.00000 0.00009 0.00120 0.00129 3.11544 D87 2.95961 0.00001 -0.00016 0.00219 0.00203 2.96164 D88 -1.17659 0.00001 -0.00017 0.00229 0.00212 -1.17447 D89 0.82775 0.00001 -0.00017 0.00225 0.00208 0.82984 D90 -1.15962 0.00000 -0.00011 0.00239 0.00228 -1.15733 D91 0.98737 0.00000 -0.00012 0.00249 0.00237 0.98975 D92 2.99171 0.00000 -0.00012 0.00246 0.00234 2.99405 D93 0.88849 0.00001 -0.00015 0.00244 0.00229 0.89078 D94 3.03548 0.00000 -0.00016 0.00254 0.00238 3.03786 D95 -1.24337 0.00001 -0.00016 0.00250 0.00235 -1.24102 D96 -3.08699 0.00000 0.00011 0.00124 0.00136 -3.08563 D97 -1.00010 0.00000 0.00011 0.00123 0.00134 -0.99876 D98 1.10219 -0.00001 0.00011 0.00125 0.00136 1.10355 D99 1.05827 0.00000 0.00012 0.00113 0.00126 1.05953 D100 -3.13803 0.00000 0.00012 0.00112 0.00124 -3.13678 D101 -1.03573 0.00000 0.00012 0.00114 0.00126 -1.03447 D102 -0.94944 0.00000 0.00011 0.00107 0.00118 -0.94826 D103 1.13744 0.00000 0.00011 0.00105 0.00116 1.13861 D104 -3.04345 0.00000 0.00011 0.00107 0.00118 -3.04227 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.014832 0.001800 NO RMS Displacement 0.003639 0.001200 NO Predicted change in Energy=-1.917563D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011276 -0.020784 -0.016244 2 6 0 -0.010009 1.374886 -0.012537 3 6 0 1.177741 2.121165 -0.005192 4 6 0 2.376506 1.382957 -0.003860 5 6 0 2.395984 -0.008612 -0.006566 6 6 0 1.195089 -0.722409 -0.012493 7 8 0 1.265208 -2.088666 -0.011058 8 6 0 1.172966 3.662794 -0.055864 9 6 0 2.326895 4.268365 0.796659 10 6 0 1.317104 4.142610 -1.539047 11 6 0 2.598784 3.779014 -2.295071 12 6 0 2.311395 3.960808 2.322034 13 6 0 3.712330 3.550786 2.806106 14 6 0 1.766270 5.155868 3.136304 15 6 0 1.483267 4.857285 4.612843 16 6 0 -0.173674 4.232655 0.443495 17 1 0 -0.956369 -0.560657 -0.018306 18 1 0 -0.969973 1.877997 -0.013265 19 1 0 3.329433 1.899620 0.001882 20 1 0 3.333362 -0.555179 -0.001186 21 1 0 0.368707 -2.448873 -0.013601 22 1 0 2.308120 5.356879 0.647757 23 1 0 3.284220 3.942742 0.379169 24 1 0 1.203583 5.235616 -1.542928 25 1 0 0.458823 3.746193 -2.096610 26 1 0 2.550792 4.170012 -3.316854 27 1 0 2.737859 2.696441 -2.362838 28 1 0 3.492294 4.205851 -1.828460 29 1 0 1.643304 3.105168 2.492980 30 1 0 3.725745 3.311390 3.873655 31 1 0 4.068660 2.665984 2.269209 32 1 0 4.435479 4.358582 2.636929 33 1 0 2.482573 5.986835 3.060241 34 1 0 0.842019 5.515361 2.670654 35 1 0 1.048011 5.729624 5.111610 36 1 0 0.774243 4.027853 4.718848 37 1 0 2.390557 4.588011 5.162074 38 1 0 -0.996468 3.974896 -0.230732 39 1 0 -0.433264 3.869668 1.442077 40 1 0 -0.124690 5.325468 0.480186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395676 0.000000 3 C 2.449864 1.402760 0.000000 4 C 2.769864 2.386544 1.407831 0.000000 5 C 2.407311 2.775411 2.453583 1.391708 0.000000 6 C 1.395567 2.418865 2.843637 2.414206 1.397030 7 O 2.430139 3.690851 4.210744 3.645162 2.367552 8 C 3.869463 2.576010 1.542468 2.578540 3.870067 9 C 4.952238 3.806329 2.563979 2.994808 4.352296 10 C 4.627890 3.428083 2.541332 3.330888 4.554681 11 C 5.142366 4.218482 3.164075 3.322670 4.429953 12 C 5.168696 4.186422 3.175758 3.472656 4.602806 13 C 5.881073 5.151223 4.046153 3.792073 4.723686 14 C 6.316324 5.231270 4.407356 4.946501 6.078324 15 C 6.888952 5.979223 5.376425 5.846604 6.771185 16 C 4.281294 2.898550 2.546769 3.850237 4.979362 17 H 1.088424 2.154521 3.427356 3.858225 3.397523 18 H 2.127081 1.083813 2.161451 3.382908 3.858627 19 H 3.853391 3.380448 2.163079 1.083995 2.124322 20 H 3.387094 3.860493 3.436500 2.161470 1.085100 21 H 2.457643 3.842468 4.641105 4.326000 3.172504 22 H 5.894044 4.654672 3.489118 4.027572 5.405955 23 H 5.169737 4.195147 2.811250 2.742837 4.068286 24 H 5.606816 4.326677 3.473486 4.311317 5.593224 25 H 4.328861 3.191592 2.744374 3.693507 4.713750 26 H 5.917853 5.028810 4.129182 4.332894 5.333185 27 H 4.521898 3.849831 2.885031 2.724076 3.603638 28 H 5.781313 4.855725 3.609346 3.541592 4.720475 29 H 4.336522 3.464814 2.725046 3.120546 4.063236 30 H 6.340349 5.727861 4.791077 4.535904 5.277006 31 H 5.393320 4.848592 3.718486 3.110689 3.889789 32 H 6.781726 5.973648 4.753913 4.479674 5.497271 33 H 7.195522 6.076595 5.103222 5.531335 6.734849 34 H 6.212603 5.006895 4.335138 5.156010 6.332187 35 H 7.777157 6.807351 6.262545 6.842985 7.806415 36 H 6.279299 5.480811 5.110266 5.645059 6.422821 37 H 7.336537 6.547021 5.852938 6.079428 6.916922 38 H 4.120930 2.789401 2.866072 4.259879 5.237109 39 H 4.176170 2.918730 2.783377 4.021103 5.014406 40 H 5.370448 3.982841 3.492775 4.694004 5.919724 6 7 8 9 10 6 C 0.000000 7 O 1.368056 0.000000 8 C 4.385473 5.752374 0.000000 9 C 5.181076 6.495494 1.557262 0.000000 10 C 5.100359 6.416093 1.565513 2.547746 0.000000 11 C 5.238638 6.436211 2.657162 3.142002 1.531822 12 C 5.350577 6.567645 2.653156 1.556150 3.991192 13 C 5.704490 6.762266 3.827766 2.544058 4.996771 14 C 6.692930 7.914558 3.573684 2.564352 4.804929 15 C 7.253259 8.347110 4.829070 3.952442 6.195491 16 C 5.160824 6.498931 1.545167 2.525637 2.482136 17 H 2.157537 2.696344 4.730012 5.896053 5.440776 18 H 3.383726 4.553071 2.789175 4.152008 3.561910 19 H 3.380927 4.490837 2.786121 2.692157 3.384514 20 H 2.144832 2.574672 4.739367 4.991605 5.338496 21 H 1.914050 0.966163 6.164502 7.043601 6.831844 22 H 6.215506 7.547042 2.157217 1.098811 2.690479 23 H 5.126549 6.372329 2.173711 1.093983 2.754822 24 H 6.151452 7.483016 2.164733 2.769669 1.098892 25 H 4.985382 6.248630 2.163700 3.483297 1.097574 26 H 6.057435 7.193891 3.576273 4.120775 2.164102 27 H 4.426376 5.531440 2.950400 3.552781 2.188283 28 H 5.732594 6.919813 2.969224 2.872858 2.195271 29 H 4.596590 5.778329 2.651183 2.167448 4.176114 30 H 6.146373 7.092661 4.699073 3.512904 5.982459 31 H 4.994476 5.972074 3.845080 2.787432 4.924865 32 H 6.583011 7.656988 4.287102 2.800153 5.216289 33 H 7.490880 8.725170 4.101994 2.846257 5.090475 34 H 6.799538 8.074150 3.312919 2.696611 4.453283 35 H 8.240558 9.349576 5.566884 4.731768 6.842680 36 H 6.717714 7.747571 4.805218 4.225179 6.282444 37 H 7.510383 8.520899 5.437410 4.377565 6.801154 38 H 5.187988 6.475355 2.198733 3.490901 2.663161 39 H 5.084731 6.363817 2.206037 2.862517 3.467764 40 H 6.209780 7.559268 2.176177 2.688473 2.748677 11 12 13 14 15 11 C 0.000000 12 C 4.629611 0.000000 13 C 5.226287 1.537876 0.000000 14 C 5.664683 1.545434 2.544105 0.000000 15 C 7.079994 2.595625 3.152770 1.532778 0.000000 16 C 3.923271 3.127040 4.598685 3.444840 4.529799 17 H 6.054379 6.049720 6.832131 7.074106 7.533489 18 H 4.642901 4.534214 5.715858 5.305774 6.024567 19 H 3.056463 3.266191 3.276680 4.782388 5.780750 20 H 4.958502 5.180338 4.988332 6.701916 7.348937 21 H 6.997494 7.093182 7.424721 8.349082 8.719299 22 H 3.351773 2.179961 3.145194 2.554774 4.080671 23 H 2.765536 2.172888 2.495382 3.373076 4.690822 24 H 2.152671 4.217857 5.295901 4.713617 6.173725 25 H 2.149394 4.796092 5.887284 5.574943 6.877555 26 H 1.095091 5.647844 6.262847 6.575001 8.030694 27 H 1.093571 4.871193 5.328929 6.101912 7.409681 28 H 1.094658 4.322173 4.685801 5.341402 6.778712 29 H 4.928736 1.098948 2.139508 2.152755 2.754876 30 H 6.288234 2.197648 1.094144 2.790221 2.822215 31 H 4.922603 2.183424 1.094580 3.500340 4.120519 32 H 5.294711 2.183830 1.097315 2.830145 3.587268 33 H 5.793733 2.163109 2.740661 1.099720 2.164502 34 H 5.546129 2.167311 3.480889 1.095584 2.148572 35 H 7.814647 3.536465 4.142617 2.178744 1.095076 36 H 7.251615 2.848165 3.538153 2.181967 1.096316 37 H 7.503788 2.909549 2.893701 2.194525 1.094229 38 H 4.150386 4.178369 5.619166 4.512687 5.512523 39 H 4.813295 2.883710 4.375867 3.059846 3.834349 40 H 4.184601 3.345028 4.825155 3.264882 4.459100 16 17 18 19 20 16 C 0.000000 17 H 4.878700 0.000000 18 H 2.527279 2.438697 0.000000 19 H 4.232002 4.941808 4.299487 0.000000 20 H 5.951504 4.289768 4.943599 2.454804 0.000000 21 H 6.719072 2.306774 4.529223 5.260754 3.517870 22 H 2.732198 6.791006 4.825501 3.662359 6.035286 23 H 3.470622 6.198482 4.745032 2.078157 4.514242 24 H 2.616992 6.370765 4.282268 4.246710 6.359736 25 H 2.662486 4.987091 3.141965 4.006733 5.581719 26 H 4.644014 6.749801 5.344419 4.095726 5.825247 27 H 4.325793 5.454616 4.465240 2.564525 4.062642 28 H 4.312983 6.766599 5.350296 2.948793 5.102117 29 H 2.961929 5.148119 3.823143 3.240671 4.740812 30 H 5.274486 7.215421 6.261990 4.140143 5.488052 31 H 4.876996 6.394908 5.587346 2.504903 4.008896 32 H 5.106006 7.766673 6.511200 3.770053 5.685012 33 H 4.120699 8.010832 6.184583 5.174559 7.272835 34 H 2.763549 6.883509 4.870026 5.136454 7.084982 35 H 5.052201 8.360695 6.720985 6.781087 8.417972 36 H 4.383963 6.818362 5.482432 5.771320 7.059177 37 H 5.382058 8.034117 6.739545 5.893769 7.348506 38 H 1.094537 4.540702 2.108312 4.803572 6.270701 39 H 1.093761 4.694054 2.524447 4.484768 5.987466 40 H 1.094525 5.965455 3.583721 4.888372 6.838995 21 22 23 24 25 21 H 0.000000 22 H 8.070222 0.000000 23 H 7.036137 1.739164 0.000000 24 H 7.879545 2.456382 3.113684 0.000000 25 H 6.536505 3.680457 3.761779 1.754882 0.000000 26 H 7.712497 4.145562 3.774938 2.469270 2.458648 27 H 6.132378 4.040580 3.061107 3.077932 2.523264 28 H 7.572045 2.976371 2.232969 2.525894 3.079795 29 H 6.225345 2.986139 2.803985 4.584836 4.783121 30 H 7.717584 4.074322 3.578405 6.277207 6.819523 31 H 6.712871 3.601322 2.411993 5.417016 5.766988 32 H 8.360944 3.078807 2.568229 5.355888 6.212503 33 H 9.223780 2.499471 3.465415 4.836250 5.975714 34 H 8.417735 2.503334 3.699781 4.238309 5.099372 35 H 9.675591 4.653257 5.530784 6.674664 7.499305 36 H 8.031719 4.548941 5.013984 6.391624 6.828564 37 H 8.966227 4.580066 4.908277 6.839982 7.558356 38 H 6.570818 3.688078 4.324037 2.855083 2.377326 39 H 6.533462 3.218373 3.867143 3.668152 3.651489 40 H 7.805616 2.438777 3.680054 2.421854 3.078064 26 27 28 29 30 26 H 0.000000 27 H 1.765375 0.000000 28 H 1.761541 1.770042 0.000000 29 H 5.975918 4.994405 4.827537 0.000000 30 H 7.336291 6.344125 5.776563 2.507060 0.000000 31 H 5.980813 4.819525 4.415233 2.474937 1.763062 32 H 6.247810 5.535548 4.566467 3.063986 1.769131 33 H 6.631202 6.348358 5.300080 3.054532 3.060250 34 H 6.370253 6.072607 5.383382 2.546106 3.823686 35 H 8.702284 8.241551 7.514052 3.754912 3.814531 36 H 8.230968 7.468515 7.091313 2.561464 3.152623 37 H 8.490737 7.766785 7.087132 3.143449 2.252224 38 H 4.705876 4.486148 4.770226 3.891455 6.291703 39 H 5.625142 5.090173 5.120492 2.449692 4.849907 40 H 4.786522 4.815470 4.434632 3.479493 5.513437 31 32 33 34 35 31 H 0.000000 32 H 1.770498 0.000000 33 H 3.764234 2.577643 0.000000 34 H 4.323346 3.775212 1.750853 0.000000 35 H 5.156497 4.413473 2.516395 2.458986 0.000000 36 H 4.325344 4.224738 3.083339 2.532266 1.767834 37 H 3.857316 3.257407 2.526436 3.076543 1.763024 38 H 5.798144 6.154407 5.194432 3.764453 5.983275 39 H 4.732898 5.036999 3.950058 2.417447 4.372537 40 H 5.278034 5.136297 3.727185 2.401819 4.794649 36 37 38 39 40 36 H 0.000000 37 H 1.767115 0.000000 38 H 5.257048 6.397671 0.000000 39 H 3.495757 4.725289 1.768209 0.000000 40 H 4.523067 5.365667 1.757682 1.771949 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.798419 -0.657724 1.257553 2 6 0 -1.607498 0.059037 1.383535 3 6 0 -0.805607 0.376412 0.277198 4 6 0 -1.269781 -0.067454 -0.975605 5 6 0 -2.453865 -0.784025 -1.121622 6 6 0 -3.229168 -1.085178 0.000832 7 8 0 -4.382670 -1.794848 -0.192508 8 6 0 0.481323 1.215280 0.416191 9 6 0 1.586086 0.739099 -0.572654 10 6 0 0.159802 2.723640 0.147294 11 6 0 -0.356875 3.116365 -1.240255 12 6 0 2.093273 -0.723118 -0.410528 13 6 0 2.180407 -1.420913 -1.778209 14 6 0 3.448421 -0.774749 0.330601 15 6 0 3.901967 -2.176763 0.752576 16 6 0 1.035037 1.151793 1.857340 17 1 0 -3.388622 -0.885666 2.143199 18 1 0 -1.310616 0.368773 2.378812 19 1 0 -0.696417 0.144964 -1.870689 20 1 0 -2.788502 -1.118993 -2.097971 21 1 0 -4.813424 -1.932202 0.661339 22 1 0 2.435455 1.428935 -0.472236 23 1 0 1.228563 0.878680 -1.597102 24 1 0 1.073366 3.296679 0.358461 25 1 0 -0.577210 3.040232 0.896460 26 1 0 -0.547032 4.194282 -1.274302 27 1 0 -1.294284 2.608656 -1.483962 28 1 0 0.364880 2.891421 -2.031928 29 1 0 1.359462 -1.276201 0.192222 30 1 0 2.518114 -2.457970 -1.690940 31 1 0 1.203970 -1.436659 -2.272608 32 1 0 2.881888 -0.896866 -2.439570 33 1 0 4.215788 -0.318018 -0.311216 34 1 0 3.392766 -0.143390 1.224241 35 1 0 4.837710 -2.130766 1.319552 36 1 0 3.152044 -2.658682 1.390761 37 1 0 4.074415 -2.832176 -0.106512 38 1 0 0.362001 1.637842 2.570636 39 1 0 1.195249 0.124048 2.195551 40 1 0 1.991180 1.681646 1.912379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6588230 0.3266720 0.2783599 Standard basis: 6-31G(d,p) (6D, 7F) There are 360 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. 360 basis functions, 616 primitive gaussians, 360 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1146.3020976412 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 360 RedAO= T NBF= 360 NBsUse= 360 1.00D-06 NBFU= 360 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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(RB+HF-LYP) = -661.314242530 A.U. after 7 cycles Convg = 0.8841D-08 -V/T = 2.0099 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000223 -0.000011199 -0.000002214 2 6 0.000003059 -0.000003334 -0.000026293 3 6 0.000001819 -0.000001777 0.000010436 4 6 -0.000000678 0.000002855 0.000010223 5 6 -0.000001956 -0.000007951 -0.000004263 6 6 -0.000001000 0.000032615 -0.000000181 7 8 -0.000005405 -0.000017397 -0.000006240 8 6 0.000005284 0.000004229 0.000003708 9 6 -0.000000630 0.000026119 -0.000012050 10 6 -0.000031673 -0.000005949 0.000008101 11 6 -0.000000551 -0.000007830 -0.000000582 12 6 0.000000118 -0.000005001 0.000016578 13 6 -0.000000235 0.000002981 0.000001663 14 6 0.000005491 -0.000010168 0.000001850 15 6 0.000002669 0.000000717 0.000005811 16 6 -0.000004410 -0.000009683 -0.000002188 17 1 0.000001054 0.000002801 -0.000001318 18 1 0.000002416 0.000000319 -0.000001314 19 1 -0.000002875 -0.000001511 -0.000002172 20 1 -0.000002962 0.000000639 -0.000004496 21 1 0.000005225 0.000005322 -0.000006069 22 1 0.000018355 0.000000865 -0.000000083 23 1 -0.000002726 -0.000002843 0.000003669 24 1 0.000020101 0.000003824 0.000010951 25 1 -0.000010878 0.000022357 0.000002331 26 1 -0.000005813 -0.000003893 0.000000024 27 1 -0.000000069 0.000004640 0.000003784 28 1 -0.000004523 0.000009158 -0.000000828 29 1 0.000011652 -0.000013166 -0.000009844 30 1 0.000001405 0.000000162 -0.000002789 31 1 -0.000005920 -0.000002034 0.000001747 32 1 0.000002035 -0.000003556 -0.000002358 33 1 -0.000006387 0.000003938 0.000000301 34 1 -0.000000214 -0.000006849 0.000004887 35 1 0.000007301 -0.000005286 0.000003791 36 1 -0.000001601 -0.000000775 0.000000763 37 1 0.000000102 -0.000007775 -0.000001708 38 1 0.000000032 0.000001387 0.000000403 39 1 0.000000742 0.000003313 -0.000004483 40 1 0.000001870 -0.000000265 0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032615 RMS 0.000008132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021705 RMS 0.000005220 Search for a local minimum. Step number 13 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 8 12 13 Trust test= 1.07D-01 RLast= 2.14D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00135 0.00265 0.00319 0.00358 0.00387 Eigenvalues --- 0.00400 0.00441 0.00518 0.00794 0.01570 Eigenvalues --- 0.02109 0.02154 0.02174 0.02186 0.02195 Eigenvalues --- 0.02199 0.02205 0.02221 0.02232 0.03185 Eigenvalues --- 0.03373 0.03553 0.03740 0.04558 0.04713 Eigenvalues --- 0.04745 0.04896 0.05022 0.05279 0.05371 Eigenvalues --- 0.05412 0.05428 0.05528 0.05561 0.05579 Eigenvalues --- 0.05666 0.05772 0.06756 0.07456 0.08750 Eigenvalues --- 0.09114 0.09258 0.12482 0.12769 0.13058 Eigenvalues --- 0.14965 0.15557 0.15903 0.15967 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16020 0.16065 Eigenvalues --- 0.16155 0.16170 0.16401 0.17023 0.17243 Eigenvalues --- 0.19089 0.21961 0.22189 0.22423 0.23720 Eigenvalues --- 0.24082 0.25018 0.25204 0.28143 0.28468 Eigenvalues --- 0.28973 0.29141 0.29574 0.29768 0.30250 Eigenvalues --- 0.30656 0.32721 0.33439 0.33815 0.33870 Eigenvalues --- 0.33917 0.33923 0.34091 0.34169 0.34271 Eigenvalues --- 0.34379 0.34428 0.34428 0.34440 0.34442 Eigenvalues --- 0.34475 0.34492 0.34590 0.34670 0.34750 Eigenvalues --- 0.34932 0.35152 0.35278 0.35529 0.36592 Eigenvalues --- 0.37718 0.42711 0.43301 0.44787 0.46383 Eigenvalues --- 0.46836 0.47968 0.48737 0.549641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.63367976D-07. Quartic linear search produced a step of -0.35197. Iteration 1 RMS(Cart)= 0.00345668 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63745 0.00000 -0.00001 -0.00003 -0.00004 2.63741 R2 2.63724 -0.00001 -0.00001 0.00001 0.00000 2.63724 R3 2.05682 0.00000 0.00000 0.00000 -0.00001 2.05682 R4 2.65083 0.00000 0.00001 0.00002 0.00002 2.65085 R5 2.04811 0.00000 0.00000 0.00001 0.00001 2.04812 R6 2.66042 0.00000 -0.00001 -0.00004 -0.00005 2.66037 R7 2.91484 0.00001 0.00002 0.00003 0.00005 2.91489 R8 2.62995 0.00000 0.00001 0.00002 0.00003 2.62998 R9 2.04845 0.00000 -0.00001 -0.00001 -0.00001 2.04844 R10 2.64000 -0.00001 -0.00002 -0.00003 -0.00005 2.63996 R11 2.05054 0.00000 0.00000 0.00000 -0.00001 2.05053 R12 2.58525 0.00001 0.00003 0.00001 0.00004 2.58529 R13 1.82578 -0.00001 -0.00001 0.00000 -0.00001 1.82578 R14 2.94280 0.00001 0.00001 0.00001 0.00002 2.94281 R15 2.95839 -0.00002 -0.00002 -0.00006 -0.00008 2.95831 R16 2.91994 -0.00001 0.00002 0.00001 0.00003 2.91997 R17 2.94070 0.00001 0.00000 0.00002 0.00002 2.94071 R18 2.07645 0.00000 0.00000 0.00000 -0.00001 2.07644 R19 2.06733 0.00000 -0.00001 0.00002 0.00001 2.06734 R20 2.89472 0.00000 0.00000 -0.00002 -0.00003 2.89470 R21 2.07661 0.00000 0.00000 0.00001 0.00000 2.07661 R22 2.07411 0.00000 0.00000 0.00000 -0.00001 2.07410 R23 2.06942 0.00000 -0.00001 0.00000 0.00000 2.06942 R24 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R25 2.06860 0.00000 -0.00001 0.00001 0.00000 2.06860 R26 2.90616 -0.00001 0.00000 0.00002 0.00002 2.90619 R27 2.92045 0.00000 0.00001 0.00001 0.00002 2.92047 R28 2.07671 0.00000 0.00000 -0.00001 -0.00001 2.07670 R29 2.06763 0.00000 0.00000 -0.00001 -0.00001 2.06762 R30 2.06846 0.00000 0.00000 -0.00001 0.00000 2.06845 R31 2.07362 0.00000 -0.00001 0.00000 -0.00001 2.07362 R32 2.89653 0.00000 0.00001 0.00000 0.00001 2.89654 R33 2.07817 0.00000 -0.00001 0.00000 0.00000 2.07817 R34 2.07035 0.00000 -0.00004 -0.00002 -0.00006 2.07030 R35 2.06939 0.00000 0.00000 0.00000 -0.00001 2.06939 R36 2.07174 0.00000 -0.00001 0.00000 -0.00001 2.07173 R37 2.06779 0.00000 -0.00001 -0.00001 -0.00002 2.06777 R38 2.06837 0.00000 -0.00001 -0.00002 -0.00003 2.06835 R39 2.06691 -0.00001 -0.00001 -0.00001 -0.00002 2.06689 R40 2.06835 0.00000 -0.00001 0.00002 0.00001 2.06836 A1 2.09666 0.00000 -0.00001 -0.00002 -0.00003 2.09663 A2 2.09071 0.00000 0.00000 0.00001 0.00001 2.09072 A3 2.09581 0.00000 0.00001 0.00001 0.00002 2.09583 A4 2.13269 0.00000 0.00001 0.00003 0.00004 2.13273 A5 2.05262 0.00000 0.00000 0.00002 0.00002 2.05264 A6 2.09787 0.00000 -0.00001 -0.00005 -0.00006 2.09782 A7 2.02865 0.00000 -0.00001 -0.00001 -0.00002 2.02863 A8 2.12813 0.00001 -0.00007 -0.00023 -0.00030 2.12783 A9 2.12556 0.00000 0.00007 0.00023 0.00030 2.12586 A10 2.13675 0.00000 0.00000 -0.00001 -0.00001 2.13674 A11 2.09281 0.00000 0.00001 0.00003 0.00004 2.09285 A12 2.05363 0.00000 -0.00001 -0.00002 -0.00004 2.05359 A13 2.09309 0.00000 0.00000 0.00001 0.00001 2.09310 A14 2.11266 0.00000 0.00000 -0.00001 -0.00001 2.11265 A15 2.07744 0.00000 0.00000 0.00000 0.00000 2.07743 A16 2.07853 0.00001 0.00001 0.00000 0.00001 2.07854 A17 2.14886 0.00000 -0.00001 -0.00001 -0.00002 2.14883 A18 2.05579 0.00000 0.00000 0.00001 0.00001 2.05580 A19 1.90156 0.00000 0.00001 -0.00001 -0.00001 1.90156 A20 1.94806 0.00000 0.00005 0.00032 0.00036 1.94842 A21 1.91470 0.00000 -0.00009 -0.00011 -0.00020 1.91449 A22 1.93980 0.00001 -0.00002 -0.00012 -0.00015 1.93965 A23 1.90842 0.00000 -0.00007 -0.00023 -0.00030 1.90813 A24 1.90229 0.00001 0.00014 0.00004 0.00019 1.90248 A25 1.84771 -0.00001 0.00000 0.00008 0.00008 1.84779 A26 2.04024 0.00000 0.00013 0.00024 0.00037 2.04060 A27 1.87379 0.00000 0.00009 -0.00009 -0.00001 1.87378 A28 1.90051 0.00000 -0.00011 0.00000 -0.00010 1.90040 A29 1.90546 0.00000 0.00002 -0.00015 -0.00013 1.90533 A30 1.90071 0.00000 -0.00010 0.00004 -0.00006 1.90066 A31 1.83185 0.00000 -0.00004 -0.00008 -0.00012 1.83173 A32 2.06221 -0.00001 -0.00010 -0.00022 -0.00032 2.06189 A33 1.87411 0.00000 0.00003 0.00000 0.00002 1.87414 A34 1.87401 0.00000 0.00002 0.00011 0.00013 1.87414 A35 1.89735 0.00000 0.00001 -0.00001 0.00001 1.89736 A36 1.89424 0.00000 0.00003 0.00012 0.00015 1.89440 A37 1.85112 0.00000 0.00002 0.00002 0.00004 1.85116 A38 1.91674 0.00000 0.00003 0.00005 0.00008 1.91682 A39 1.95192 0.00000 -0.00002 0.00002 0.00000 1.95192 A40 1.96062 0.00000 -0.00003 -0.00006 -0.00009 1.96052 A41 1.87676 0.00000 0.00001 0.00004 0.00005 1.87680 A42 1.86949 0.00000 0.00001 0.00001 0.00002 1.86951 A43 1.88453 0.00000 0.00000 -0.00005 -0.00004 1.88449 A44 1.93068 0.00000 -0.00009 -0.00004 -0.00013 1.93055 A45 1.94674 0.00000 0.00011 -0.00006 0.00005 1.94679 A46 1.88853 0.00000 -0.00001 0.00000 -0.00001 1.88852 A47 1.94083 0.00000 -0.00007 -0.00004 -0.00011 1.94072 A48 1.87261 0.00000 0.00000 0.00009 0.00009 1.87270 A49 1.88145 0.00000 0.00007 0.00006 0.00013 1.88158 A50 1.95694 0.00000 0.00002 0.00005 0.00007 1.95701 A51 1.93657 -0.00001 0.00001 0.00004 0.00004 1.93662 A52 1.93428 0.00000 -0.00001 -0.00002 -0.00003 1.93425 A53 1.87311 0.00000 -0.00001 -0.00005 -0.00005 1.87305 A54 1.87907 0.00000 0.00000 -0.00001 -0.00001 1.87906 A55 1.88064 0.00000 -0.00001 -0.00002 -0.00003 1.88061 A56 2.00650 0.00000 -0.00001 0.00008 0.00007 2.00657 A57 1.89453 0.00000 -0.00002 0.00002 0.00000 1.89454 A58 1.90431 0.00000 0.00006 -0.00004 0.00002 1.90433 A59 1.91143 0.00000 -0.00001 0.00003 0.00002 1.91145 A60 1.89398 0.00000 -0.00002 -0.00006 -0.00008 1.89390 A61 1.84643 0.00000 -0.00001 -0.00003 -0.00004 1.84639 A62 1.93581 0.00000 0.00001 -0.00003 -0.00002 1.93579 A63 1.93899 0.00000 -0.00001 0.00000 -0.00001 1.93898 A64 1.95882 0.00000 -0.00001 0.00003 0.00003 1.95885 A65 1.87715 0.00000 0.00000 0.00000 0.00000 1.87715 A66 1.87233 0.00000 0.00000 -0.00001 -0.00001 1.87231 A67 1.87710 0.00000 0.00000 0.00001 0.00002 1.87711 A68 1.94896 0.00000 -0.00002 0.00003 0.00001 1.94898 A69 1.96005 0.00000 0.00002 -0.00004 -0.00002 1.96004 A70 1.91777 0.00000 0.00001 0.00002 0.00003 1.91781 A71 1.88160 0.00000 -0.00001 -0.00003 -0.00005 1.88155 A72 1.86442 0.00000 -0.00004 -0.00004 -0.00009 1.86433 A73 1.88743 0.00000 0.00004 0.00006 0.00010 1.88753 D1 0.00013 0.00000 -0.00003 -0.00011 -0.00013 0.00000 D2 -3.13909 0.00000 -0.00002 -0.00001 -0.00003 -3.13912 D3 3.13774 0.00000 -0.00002 -0.00010 -0.00012 3.13762 D4 -0.00148 0.00000 -0.00001 0.00000 -0.00002 -0.00150 D5 -0.00127 0.00000 -0.00002 -0.00006 -0.00008 -0.00135 D6 3.13746 0.00000 0.00000 -0.00001 -0.00002 3.13745 D7 -3.13887 0.00000 -0.00002 -0.00007 -0.00010 -3.13896 D8 -0.00013 0.00000 -0.00001 -0.00002 -0.00003 -0.00016 D9 0.00168 0.00000 0.00006 0.00024 0.00030 0.00199 D10 3.09977 0.00000 -0.00010 -0.00013 -0.00023 3.09953 D11 3.14085 0.00000 0.00006 0.00014 0.00020 3.14105 D12 -0.04426 0.00000 -0.00011 -0.00023 -0.00034 -0.04459 D13 -0.00247 0.00000 -0.00006 -0.00022 -0.00028 -0.00274 D14 -3.14140 0.00000 -0.00007 -0.00036 -0.00043 3.14136 D15 -3.10062 0.00000 0.00011 0.00017 0.00028 -3.10034 D16 0.04364 0.00000 0.00009 0.00003 0.00012 0.04376 D17 2.52200 0.00002 0.00157 0.00319 0.00476 2.52676 D18 -1.64310 0.00002 0.00145 0.00304 0.00449 -1.63861 D19 0.39428 0.00001 0.00137 0.00300 0.00437 0.39866 D20 -0.66551 0.00001 0.00140 0.00279 0.00419 -0.66132 D21 1.45257 0.00002 0.00127 0.00264 0.00391 1.45649 D22 -2.79323 0.00000 0.00120 0.00260 0.00380 -2.78943 D23 0.00142 0.00000 0.00002 0.00006 0.00008 0.00150 D24 -3.13699 0.00000 0.00001 0.00003 0.00005 -3.13694 D25 3.14041 0.00000 0.00003 0.00020 0.00023 3.14064 D26 0.00200 0.00000 0.00003 0.00017 0.00020 0.00219 D27 0.00052 0.00000 0.00002 0.00009 0.00011 0.00062 D28 -3.13837 0.00000 0.00001 0.00004 0.00005 -3.13832 D29 3.13899 0.00000 0.00003 0.00011 0.00014 3.13913 D30 0.00010 0.00000 0.00001 0.00006 0.00008 0.00018 D31 0.00062 0.00000 0.00001 0.00002 0.00003 0.00065 D32 3.13939 0.00000 0.00003 0.00007 0.00009 3.13948 D33 -1.07236 0.00000 -0.00031 0.00020 -0.00011 -1.07248 D34 3.06430 0.00000 -0.00049 0.00030 -0.00019 3.06410 D35 1.08984 0.00000 -0.00044 0.00044 0.00000 1.08983 D36 3.08910 0.00000 -0.00017 0.00028 0.00011 3.08921 D37 0.94257 0.00000 -0.00035 0.00039 0.00003 0.94260 D38 -1.03189 0.00000 -0.00030 0.00052 0.00022 -1.03167 D39 1.07684 0.00001 -0.00021 0.00029 0.00008 1.07692 D40 -1.06969 0.00001 -0.00039 0.00039 0.00000 -1.06969 D41 -3.04415 0.00001 -0.00034 0.00053 0.00019 -3.04396 D42 -1.09159 0.00001 -0.00040 0.00259 0.00219 -1.08940 D43 3.03993 0.00001 -0.00037 0.00277 0.00240 3.04233 D44 1.05580 0.00001 -0.00041 0.00269 0.00228 1.05807 D45 1.05016 0.00001 -0.00045 0.00277 0.00232 1.05247 D46 -1.10150 0.00001 -0.00042 0.00294 0.00252 -1.09898 D47 -3.08564 0.00001 -0.00047 0.00286 0.00240 -3.08324 D48 3.09711 0.00001 -0.00032 0.00275 0.00243 3.09954 D49 0.94545 0.00001 -0.00029 0.00292 0.00263 0.94809 D50 -1.03868 0.00001 -0.00034 0.00285 0.00251 -1.03617 D51 -1.16021 0.00000 -0.00040 0.00035 -0.00004 -1.16025 D52 0.95585 0.00000 -0.00042 0.00031 -0.00011 0.95574 D53 3.05742 0.00000 -0.00034 0.00038 0.00003 3.05745 D54 2.96884 0.00000 -0.00054 0.00001 -0.00053 2.96831 D55 -1.19828 0.00000 -0.00056 -0.00004 -0.00060 -1.19888 D56 0.90329 0.00000 -0.00048 0.00003 -0.00045 0.90283 D57 0.91778 0.00000 -0.00053 0.00021 -0.00032 0.91746 D58 3.03384 0.00000 -0.00054 0.00016 -0.00038 3.03345 D59 -1.14778 0.00000 -0.00047 0.00023 -0.00024 -1.14803 D60 2.34629 0.00000 0.00158 0.00071 0.00230 2.34859 D61 -1.76696 0.00000 0.00150 0.00059 0.00209 -1.76487 D62 0.29966 0.00001 0.00164 0.00063 0.00227 0.30193 D63 -1.80676 0.00001 0.00180 0.00064 0.00245 -1.80432 D64 0.36317 0.00001 0.00172 0.00051 0.00224 0.36541 D65 2.42979 0.00001 0.00186 0.00055 0.00242 2.43221 D66 0.18420 0.00000 0.00172 0.00049 0.00221 0.18641 D67 2.35413 0.00000 0.00164 0.00037 0.00200 2.35613 D68 -1.86243 0.00001 0.00178 0.00041 0.00218 -1.86025 D69 3.13033 0.00000 -0.00077 -0.00049 -0.00126 3.12906 D70 1.04817 0.00000 -0.00079 -0.00058 -0.00137 1.04680 D71 -1.07425 0.00000 -0.00075 -0.00049 -0.00125 -1.07550 D72 -1.01288 -0.00001 -0.00080 -0.00067 -0.00146 -1.01435 D73 -3.09504 -0.00001 -0.00082 -0.00076 -0.00157 -3.09661 D74 1.06573 -0.00001 -0.00078 -0.00067 -0.00145 1.06428 D75 0.99313 0.00000 -0.00076 -0.00058 -0.00133 0.99180 D76 -1.08903 0.00000 -0.00077 -0.00067 -0.00144 -1.09047 D77 3.07174 0.00000 -0.00074 -0.00058 -0.00131 3.07043 D78 -3.12387 0.00000 -0.00039 -0.00020 -0.00059 -3.12446 D79 -1.02962 0.00000 -0.00038 -0.00020 -0.00058 -1.03020 D80 1.05904 0.00000 -0.00039 -0.00022 -0.00061 1.05844 D81 0.98601 0.00000 -0.00041 -0.00007 -0.00048 0.98553 D82 3.08026 0.00000 -0.00040 -0.00007 -0.00047 3.07979 D83 -1.11426 0.00000 -0.00041 -0.00008 -0.00049 -1.11476 D84 -1.06747 0.00000 -0.00045 -0.00017 -0.00062 -1.06810 D85 1.02678 -0.00001 -0.00044 -0.00017 -0.00062 1.02616 D86 3.11544 0.00000 -0.00045 -0.00019 -0.00064 3.11480 D87 2.96164 0.00000 -0.00071 0.00146 0.00075 2.96239 D88 -1.17447 0.00000 -0.00075 0.00157 0.00082 -1.17364 D89 0.82984 0.00000 -0.00073 0.00152 0.00079 0.83063 D90 -1.15733 0.00000 -0.00080 0.00134 0.00053 -1.15680 D91 0.98975 0.00000 -0.00084 0.00144 0.00061 0.99036 D92 2.99405 0.00000 -0.00082 0.00140 0.00058 2.99463 D93 0.89078 0.00000 -0.00081 0.00146 0.00066 0.89143 D94 3.03786 0.00000 -0.00084 0.00157 0.00073 3.03859 D95 -1.24102 0.00000 -0.00083 0.00152 0.00070 -1.24033 D96 -3.08563 0.00000 -0.00048 -0.00026 -0.00074 -3.08637 D97 -0.99876 0.00000 -0.00047 -0.00029 -0.00076 -0.99952 D98 1.10355 0.00000 -0.00048 -0.00025 -0.00072 1.10283 D99 1.05953 0.00000 -0.00044 -0.00036 -0.00080 1.05873 D100 -3.13678 0.00000 -0.00044 -0.00039 -0.00082 -3.13761 D101 -1.03447 0.00000 -0.00044 -0.00035 -0.00079 -1.03526 D102 -0.94826 0.00000 -0.00041 -0.00031 -0.00072 -0.94899 D103 1.13861 0.00000 -0.00041 -0.00033 -0.00074 1.13786 D104 -3.04227 0.00000 -0.00041 -0.00030 -0.00071 -3.04298 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.018141 0.001800 NO RMS Displacement 0.003457 0.001200 NO Predicted change in Energy=-4.701073D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012074 -0.020590 -0.021790 2 6 0 -0.010417 1.375058 -0.017414 3 6 0 1.177488 2.121041 -0.004802 4 6 0 2.376017 1.382519 0.000752 5 6 0 2.395117 -0.009071 -0.002571 6 6 0 1.194084 -0.722530 -0.013545 7 8 0 1.263816 -2.088827 -0.012460 8 6 0 1.172853 3.662710 -0.055079 9 6 0 2.327123 4.268461 0.796869 10 6 0 1.316694 4.142576 -1.538232 11 6 0 2.597043 3.776129 -2.295106 12 6 0 2.312864 3.961273 2.322340 13 6 0 3.715029 3.554802 2.805886 14 6 0 1.765384 5.155304 3.136561 15 6 0 1.484554 4.856800 4.613534 16 6 0 -0.173758 4.232369 0.444631 17 1 0 -0.957298 -0.560195 -0.027906 18 1 0 -0.970220 1.878468 -0.021773 19 1 0 3.329074 1.898873 0.010255 20 1 0 3.332317 -0.555893 0.006171 21 1 0 0.367233 -2.448773 -0.018776 22 1 0 2.308194 5.356953 0.647859 23 1 0 3.284239 3.942964 0.378786 24 1 0 1.205786 5.235853 -1.541732 25 1 0 0.457047 3.748323 -2.095215 26 1 0 2.548826 4.166214 -3.317225 27 1 0 2.734297 2.693261 -2.361889 28 1 0 3.491647 4.201936 -1.829650 29 1 0 1.646888 3.104082 2.493720 30 1 0 3.729706 3.316255 3.873600 31 1 0 4.073085 2.670400 2.269481 32 1 0 4.436220 4.364111 2.635614 33 1 0 2.479391 5.988137 3.059343 34 1 0 0.839747 5.512122 2.671680 35 1 0 1.048187 5.728529 5.112391 36 1 0 0.777207 4.026084 4.720646 37 1 0 2.392927 4.589490 5.161912 38 1 0 -0.996618 3.974833 -0.229577 39 1 0 -0.433242 3.868971 1.443081 40 1 0 -0.124859 5.325179 0.481633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395656 0.000000 3 C 2.449884 1.402772 0.000000 4 C 2.769874 2.386514 1.407806 0.000000 5 C 2.407296 2.775361 2.453570 1.391725 0.000000 6 C 1.395567 2.418826 2.843634 2.414208 1.397005 7 O 2.430142 3.690826 4.210760 3.645190 2.367556 8 C 3.869349 2.575829 1.542496 2.578758 3.870228 9 C 4.953586 3.807746 2.564322 2.994137 4.352127 10 C 4.625708 3.425385 2.541139 3.332950 4.556032 11 C 5.137172 4.213296 3.162268 3.324031 4.429924 12 C 5.172574 4.190536 3.176653 3.470408 4.601697 13 C 5.888164 5.157640 4.049043 3.792169 4.725547 14 C 6.318577 5.233668 4.406873 4.943691 6.076306 15 C 6.893117 5.983572 5.376587 5.843209 6.768623 16 C 4.281513 2.899032 2.546677 3.849679 4.978848 17 H 1.088420 2.154507 3.427371 3.858231 3.397508 18 H 2.127079 1.083818 2.161430 3.382864 3.858583 19 H 3.853393 3.380435 2.163077 1.083988 2.124310 20 H 3.387076 3.860440 3.436478 2.161476 1.085096 21 H 2.457632 3.842435 4.641111 4.326013 3.172494 22 H 5.894917 4.655537 3.489353 4.027341 5.406000 23 H 5.170678 4.195935 2.811573 2.742929 4.068729 24 H 5.605676 4.325324 3.473472 4.312410 5.593993 25 H 4.327109 3.188756 2.745343 3.697641 4.717339 26 H 5.911635 5.022850 4.127402 4.334489 5.333251 27 H 4.514821 3.842873 2.882177 2.725524 3.603335 28 H 5.777036 4.851792 3.607703 3.541767 4.719447 29 H 4.340913 3.470155 2.725678 3.116135 4.059931 30 H 6.348978 5.735569 4.794200 4.535500 5.278601 31 H 5.401840 4.856211 3.722719 3.112204 3.893247 32 H 6.787837 5.978760 4.756311 4.480718 5.500078 33 H 7.197610 6.078328 5.102780 5.529682 6.734161 34 H 6.212188 5.006925 4.333250 5.152437 6.328853 35 H 7.780510 6.810892 6.262296 6.839575 7.803661 36 H 6.284046 5.486118 5.110702 5.641101 6.419415 37 H 7.342181 6.552407 5.853671 6.076390 6.915103 38 H 4.120183 2.788625 2.865974 4.260024 5.237069 39 H 4.177549 2.920860 2.783177 4.019290 5.012857 40 H 5.370605 3.983164 3.492739 4.693633 5.919371 6 7 8 9 10 6 C 0.000000 7 O 1.368075 0.000000 8 C 4.385489 5.752415 0.000000 9 C 5.181751 6.496210 1.557270 0.000000 10 C 5.099899 6.415697 1.565472 2.547452 0.000000 11 C 5.235623 6.433170 2.656859 3.142540 1.531808 12 C 5.352200 6.569285 2.653467 1.556159 3.991146 13 C 5.709634 6.767723 3.828763 2.543961 4.996884 14 C 6.693167 7.914881 3.572883 2.564410 4.804230 15 C 7.254182 8.348070 4.828971 3.952594 6.195363 16 C 5.160615 6.498698 1.545181 2.525823 2.482188 17 H 2.157546 2.696350 4.729821 5.897762 5.437663 18 H 3.383707 4.553069 2.788797 4.153879 3.557500 19 H 3.380903 4.490830 2.786517 2.690281 3.388464 20 H 2.144806 2.574671 4.739583 4.990993 5.340742 21 H 1.914060 0.966159 6.164460 7.044692 6.830528 22 H 6.216013 7.547608 2.157216 1.098807 2.690126 23 H 5.127330 6.373201 2.173645 1.093989 2.754277 24 H 6.151246 7.482846 2.164717 2.768085 1.098893 25 H 4.986493 6.249886 2.163760 3.483084 1.097569 26 H 6.053879 7.190151 3.576089 4.121331 2.164145 27 H 4.422059 5.527250 2.949459 3.553139 2.188270 28 H 5.729520 6.916582 2.969288 2.873872 2.195192 29 H 4.597213 5.778753 2.652010 2.167442 4.176618 30 H 6.152321 7.099084 4.700218 3.512864 5.982755 31 H 5.001283 5.979088 3.847025 2.787610 4.925817 32 H 6.588127 7.662693 4.287349 2.799718 5.215507 33 H 7.491843 8.726451 4.100522 2.845920 5.088778 34 H 6.797564 8.072105 3.311571 2.697016 4.452695 35 H 8.240915 9.349955 5.566498 4.731935 6.842377 36 H 6.718310 7.747981 4.805843 4.225756 6.283166 37 H 7.512665 8.523434 5.437324 4.377327 6.800731 38 H 5.187588 6.474926 2.198744 3.490998 2.663105 39 H 5.084470 6.363487 2.206030 2.863005 3.467760 40 H 6.209638 7.559103 2.176216 2.688539 2.748905 11 12 13 14 15 11 C 0.000000 12 C 4.629886 0.000000 13 C 5.226757 1.537888 0.000000 14 C 5.665402 1.545445 2.544026 0.000000 15 C 7.080592 2.595696 3.152429 1.532782 0.000000 16 C 3.923220 3.127711 4.599705 3.443627 4.529864 17 H 6.047912 6.054857 6.840630 7.077696 7.539856 18 H 4.636218 4.539998 5.723400 5.310014 6.031786 19 H 3.061804 3.260662 3.272096 4.777369 5.774233 20 H 4.960132 5.177713 4.988255 6.698686 7.344336 21 H 6.993077 7.096126 7.431646 8.350627 8.722276 22 H 3.353130 2.179869 3.143885 2.555179 4.081068 23 H 2.765822 2.172856 2.495408 3.373723 4.691167 24 H 2.152664 4.216779 5.293771 4.712331 6.173224 25 H 2.149491 4.796269 5.888351 5.573402 6.876903 26 H 1.095089 5.648218 6.263094 6.575974 8.031595 27 H 1.093573 4.871085 5.330102 6.101918 7.409406 28 H 1.094659 4.322784 4.685816 5.343420 6.780257 29 H 4.928214 1.098942 2.139580 2.152858 2.755355 30 H 6.288668 2.197703 1.094136 2.789962 2.821611 31 H 4.923087 2.183466 1.094578 3.500293 4.120124 32 H 5.295309 2.183818 1.097311 2.830247 3.587094 33 H 5.794562 2.163118 2.740832 1.099718 2.164518 34 H 5.547137 2.167313 3.480856 1.095553 2.148493 35 H 7.815487 3.536522 4.142113 2.178730 1.095074 36 H 7.252245 2.848564 3.538250 2.181962 1.096313 37 H 7.504021 2.909336 2.892990 2.194539 1.094219 38 H 4.149734 4.179131 5.620505 4.511435 5.512694 39 H 4.813033 2.884912 4.377681 3.058837 3.834778 40 H 4.185521 3.345285 4.825052 3.263513 4.458946 16 17 18 19 20 16 C 0.000000 17 H 4.879128 0.000000 18 H 2.528385 2.438705 0.000000 19 H 4.231278 4.941806 4.299461 0.000000 20 H 5.950820 4.289752 4.943553 2.454772 0.000000 21 H 6.719008 2.306771 4.529217 5.260739 3.517860 22 H 2.732412 6.792108 4.826620 3.661564 6.035092 23 H 3.470711 6.199555 4.745842 2.077531 4.514518 24 H 2.618351 6.369048 4.279873 4.248817 6.361010 25 H 2.661396 4.983720 3.135699 4.012730 5.586526 26 H 4.644179 6.741770 5.336428 4.101432 5.827273 27 H 4.324603 5.446129 4.456846 2.571357 4.064767 28 H 4.313754 6.761456 5.345575 2.952249 5.102211 29 H 2.964212 5.154348 3.831330 3.232627 4.735397 30 H 5.275806 7.226106 6.271400 4.134600 5.487118 31 H 4.879088 6.404645 5.595706 2.500582 4.010023 32 H 5.105846 7.773877 6.516880 3.767716 5.686741 33 H 4.118088 8.013900 6.187283 5.171168 7.271428 34 H 2.761288 6.884052 4.871767 5.131812 7.080865 35 H 5.051696 8.366162 6.727301 6.774991 8.413364 36 H 4.385338 6.825775 5.491474 5.764099 7.053324 37 H 5.382206 8.042230 6.747665 5.886880 7.344323 38 H 1.094522 4.539680 2.106804 4.804033 6.270784 39 H 1.093751 4.696376 2.529079 4.482108 5.985279 40 H 1.094529 5.965753 3.584392 4.887885 6.838504 21 22 23 24 25 21 H 0.000000 22 H 8.071003 0.000000 23 H 7.037136 1.739089 0.000000 24 H 7.878835 2.454440 3.111257 0.000000 25 H 6.536335 3.679522 3.761859 1.754907 0.000000 26 H 7.706956 4.147005 3.775073 2.469870 2.458349 27 H 6.126474 4.041708 3.061944 3.077950 2.523913 28 H 7.567903 2.978704 2.233221 2.525280 3.079787 29 H 6.227708 2.986630 2.803139 4.585182 4.784255 30 H 7.726083 4.073150 3.578397 6.275416 6.820830 31 H 6.721265 3.600287 2.411726 5.415560 5.769594 32 H 8.367666 3.076590 2.568598 5.352183 6.212387 33 H 9.225914 2.498591 3.466395 4.833000 5.972948 34 H 8.416512 2.505247 3.700697 4.238296 5.097129 35 H 9.677853 4.653787 5.531291 6.674198 7.498016 36 H 8.034548 4.550025 5.014366 6.392543 6.829027 37 H 8.971070 4.579613 4.908230 6.838562 7.557848 38 H 6.570178 3.688079 4.323987 2.857011 2.375932 39 H 6.533886 3.218996 3.867540 3.669317 3.650576 40 H 7.805568 2.438931 3.680088 2.423345 3.076561 26 27 28 29 30 26 H 0.000000 27 H 1.765406 0.000000 28 H 1.761553 1.770017 0.000000 29 H 5.975676 4.992812 4.827002 0.000000 30 H 7.336544 6.345100 5.776518 2.507432 0.000000 31 H 5.980979 4.821045 4.414357 2.474832 1.763019 32 H 6.248017 5.537448 4.566957 3.064014 1.769117 33 H 6.632107 6.349090 5.302587 3.054630 3.060270 34 H 6.371766 6.072242 5.386198 2.545939 3.823389 35 H 8.703515 8.241401 7.516177 3.755476 3.813687 36 H 8.231989 7.467859 7.092636 2.562349 3.152553 37 H 8.491126 7.766582 7.087970 3.143606 2.251189 38 H 4.705355 4.484296 4.770360 3.893928 6.293482 39 H 5.625086 5.088555 5.121170 2.452721 4.852118 40 H 4.787808 4.815328 4.436532 3.481502 5.513518 31 32 33 34 35 31 H 0.000000 32 H 1.770474 0.000000 33 H 3.764454 2.578019 0.000000 34 H 4.323380 3.775427 1.750802 0.000000 35 H 5.155996 4.413029 2.516098 2.459136 0.000000 36 H 4.325378 4.224926 3.083345 2.531893 1.767828 37 H 3.856421 3.256996 2.526754 3.076503 1.763006 38 H 5.800752 6.154396 5.191631 3.762019 5.982750 39 H 4.735661 5.037753 3.947987 2.414519 4.372234 40 H 5.278918 5.134854 3.723738 2.400358 4.794022 36 37 38 39 40 36 H 0.000000 37 H 1.767114 0.000000 38 H 5.258686 6.398044 0.000000 39 H 3.497471 4.726106 1.768158 0.000000 40 H 4.524445 5.365211 1.757617 1.772011 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.801424 -0.652606 1.257026 2 6 0 -1.610596 0.064394 1.382310 3 6 0 -0.805853 0.375967 0.276381 4 6 0 -1.267269 -0.073710 -0.975339 5 6 0 -2.451258 -0.790613 -1.120664 6 6 0 -3.229281 -1.086094 0.001385 7 8 0 -4.382548 -1.796383 -0.191218 8 6 0 0.480789 1.215427 0.414773 9 6 0 1.586257 0.739011 -0.573184 10 6 0 0.158590 2.723237 0.143843 11 6 0 -0.360600 3.113009 -1.243585 12 6 0 2.094704 -0.722646 -0.409872 13 6 0 2.185887 -1.420133 -1.777461 14 6 0 3.448258 -0.772825 0.334288 15 6 0 3.902941 -2.174426 0.756425 16 6 0 1.033772 1.153907 1.856303 17 1 0 -3.393818 -0.875998 2.142364 18 1 0 -1.315982 0.378971 2.376747 19 1 0 -0.691884 0.134364 -1.870138 20 1 0 -2.783724 -1.130160 -2.096168 21 1 0 -4.815383 -1.929391 0.662261 22 1 0 2.435094 1.429553 -0.473159 23 1 0 1.228986 0.877507 -1.597874 24 1 0 1.072504 3.296761 0.352163 25 1 0 -0.577052 3.041185 0.893774 26 1 0 -0.552317 4.190597 -1.279177 27 1 0 -1.297600 2.603532 -1.485178 28 1 0 0.360395 2.887730 -2.035856 29 1 0 1.360065 -1.276559 0.191094 30 1 0 2.525105 -2.456646 -1.689675 31 1 0 1.210553 -1.437438 -2.273973 32 1 0 2.887899 -0.894823 -2.437249 33 1 0 4.216403 -0.314515 -0.305465 34 1 0 3.389692 -0.142182 1.228209 35 1 0 4.837728 -2.127426 1.324890 36 1 0 3.152641 -2.657545 1.393251 37 1 0 4.077605 -2.829287 -0.102624 38 1 0 0.360273 1.640705 2.568627 39 1 0 1.193972 0.126633 2.195914 40 1 0 1.989734 1.684109 1.911215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6591141 0.3265327 0.2783109 Standard basis: 6-31G(d,p) (6D, 7F) There are 360 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. 360 basis functions, 616 primitive gaussians, 360 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1146.2822068400 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 360 RedAO= T NBF= 360 NBsUse= 360 1.00D-06 NBFU= 360 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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(RB+HF-LYP) = -661.314242218 A.U. after 8 cycles Convg = 0.3616D-08 -V/T = 2.0099 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004776 -0.000000510 -0.000002550 2 6 -0.000004902 -0.000002515 -0.000005002 3 6 0.000002964 0.000005418 0.000001762 4 6 -0.000001460 0.000002268 0.000000690 5 6 -0.000000070 -0.000005207 -0.000004828 6 6 0.000001736 0.000007005 -0.000002664 7 8 -0.000002218 -0.000004393 -0.000005544 8 6 -0.000003918 -0.000004651 -0.000002457 9 6 -0.000003861 0.000013156 -0.000001068 10 6 -0.000008302 0.000004177 0.000007035 11 6 -0.000001881 0.000002494 0.000000519 12 6 0.000004826 -0.000003359 0.000009317 13 6 -0.000001292 0.000004753 -0.000004834 14 6 -0.000002881 -0.000006622 0.000001776 15 6 0.000001551 -0.000003620 0.000002044 16 6 0.000001379 0.000001946 0.000005078 17 1 -0.000000706 0.000001733 -0.000003410 18 1 -0.000000128 0.000000666 -0.000000722 19 1 -0.000000260 0.000001311 -0.000002436 20 1 -0.000000520 0.000000447 -0.000004777 21 1 0.000002123 0.000004000 -0.000005970 22 1 0.000009078 -0.000000273 -0.000000139 23 1 0.000000639 -0.000006860 0.000003969 24 1 -0.000002254 0.000003746 0.000004606 25 1 -0.000000925 0.000004911 -0.000000751 26 1 -0.000002438 0.000001689 0.000000666 27 1 0.000000615 0.000003431 0.000001675 28 1 -0.000000517 0.000005588 -0.000001420 29 1 0.000005196 -0.000010548 -0.000001695 30 1 0.000000205 -0.000002786 -0.000001886 31 1 -0.000000908 -0.000002318 -0.000000809 32 1 0.000004471 -0.000002249 -0.000000297 33 1 0.000002088 -0.000001104 0.000005960 34 1 0.000002700 -0.000001661 -0.000000715 35 1 0.000003311 -0.000004619 0.000002181 36 1 0.000000323 -0.000004060 0.000001955 37 1 0.000002387 -0.000005698 0.000001190 38 1 -0.000001262 0.000005222 0.000000471 39 1 -0.000000233 -0.000002181 -0.000000843 40 1 0.000000119 0.000001273 0.000003923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013156 RMS 0.000003774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006715 RMS 0.000001988 Search for a local minimum. Step number 14 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 8 12 14 13 Trust test=-6.63D-01 RLast= 1.55D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.82382. Iteration 1 RMS(Cart)= 0.00284763 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63741 0.00000 0.00003 0.00000 0.00003 2.63744 R2 2.63724 0.00000 0.00000 0.00000 0.00000 2.63724 R3 2.05682 0.00000 0.00001 0.00000 0.00001 2.05682 R4 2.65085 0.00001 -0.00002 0.00000 -0.00002 2.65084 R5 2.04812 0.00000 -0.00001 0.00000 -0.00001 2.04811 R6 2.66037 0.00000 0.00004 0.00000 0.00004 2.66041 R7 2.91489 0.00000 -0.00004 0.00000 -0.00004 2.91485 R8 2.62998 0.00000 -0.00003 0.00000 -0.00003 2.62995 R9 2.04844 0.00000 0.00001 0.00000 0.00001 2.04845 R10 2.63996 0.00000 0.00004 0.00000 0.00004 2.64000 R11 2.05053 0.00000 0.00001 0.00000 0.00001 2.05054 R12 2.58529 0.00000 -0.00003 0.00000 -0.00003 2.58526 R13 1.82578 0.00000 0.00001 0.00000 0.00001 1.82578 R14 2.94281 0.00001 -0.00001 0.00000 -0.00001 2.94280 R15 2.95831 -0.00001 0.00006 0.00000 0.00006 2.95838 R16 2.91997 0.00000 -0.00002 0.00000 -0.00002 2.91995 R17 2.94071 0.00000 -0.00001 0.00000 -0.00001 2.94070 R18 2.07644 0.00000 0.00001 0.00000 0.00001 2.07645 R19 2.06734 0.00000 -0.00001 0.00000 -0.00001 2.06733 R20 2.89470 0.00000 0.00002 0.00000 0.00002 2.89472 R21 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 R22 2.07410 0.00000 0.00001 0.00000 0.00001 2.07411 R23 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R24 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R25 2.06860 0.00000 0.00000 0.00000 0.00000 2.06860 R26 2.90619 -0.00001 -0.00002 0.00000 -0.00002 2.90617 R27 2.92047 0.00000 -0.00002 0.00000 -0.00002 2.92045 R28 2.07670 0.00000 0.00001 0.00000 0.00001 2.07671 R29 2.06762 0.00000 0.00001 0.00000 0.00001 2.06763 R30 2.06845 0.00000 0.00000 0.00000 0.00000 2.06846 R31 2.07362 0.00000 0.00001 0.00000 0.00001 2.07362 R32 2.89654 0.00000 -0.00001 0.00000 -0.00001 2.89653 R33 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 R34 2.07030 0.00000 0.00005 0.00000 0.00005 2.07034 R35 2.06939 0.00000 0.00000 0.00000 0.00000 2.06939 R36 2.07173 0.00000 0.00001 0.00000 0.00001 2.07174 R37 2.06777 0.00000 0.00002 0.00000 0.00002 2.06779 R38 2.06835 0.00000 0.00002 0.00000 0.00002 2.06837 R39 2.06689 0.00000 0.00002 0.00000 0.00002 2.06691 R40 2.06836 0.00000 -0.00001 0.00000 -0.00001 2.06835 A1 2.09663 0.00000 0.00003 0.00000 0.00003 2.09665 A2 2.09072 0.00000 -0.00001 0.00000 -0.00001 2.09071 A3 2.09583 0.00000 -0.00002 0.00000 -0.00002 2.09581 A4 2.13273 0.00000 -0.00003 0.00000 -0.00003 2.13270 A5 2.05264 0.00000 -0.00001 0.00000 -0.00001 2.05262 A6 2.09782 0.00000 0.00005 0.00000 0.00005 2.09786 A7 2.02863 0.00000 0.00002 0.00000 0.00002 2.02865 A8 2.12783 0.00000 0.00025 0.00000 0.00025 2.12808 A9 2.12586 0.00000 -0.00025 0.00000 -0.00025 2.12561 A10 2.13674 0.00000 0.00001 0.00000 0.00001 2.13675 A11 2.09285 0.00000 -0.00004 0.00000 -0.00004 2.09281 A12 2.05359 0.00000 0.00003 0.00000 0.00003 2.05362 A13 2.09310 0.00000 -0.00001 0.00000 -0.00001 2.09309 A14 2.11265 0.00000 0.00001 0.00000 0.00001 2.11266 A15 2.07743 0.00000 0.00000 0.00000 0.00000 2.07744 A16 2.07854 0.00000 -0.00001 0.00000 -0.00001 2.07854 A17 2.14883 0.00000 0.00002 0.00000 0.00002 2.14885 A18 2.05580 0.00000 -0.00001 0.00000 -0.00001 2.05579 A19 1.90156 0.00000 0.00001 0.00000 0.00001 1.90156 A20 1.94842 0.00000 -0.00030 0.00000 -0.00030 1.94813 A21 1.91449 0.00000 0.00017 0.00000 0.00017 1.91466 A22 1.93965 0.00000 0.00012 0.00000 0.00012 1.93977 A23 1.90813 0.00000 0.00024 0.00000 0.00024 1.90837 A24 1.90248 0.00000 -0.00015 0.00000 -0.00015 1.90232 A25 1.84779 0.00000 -0.00006 0.00000 -0.00006 1.84772 A26 2.04060 0.00000 -0.00030 0.00000 -0.00030 2.04030 A27 1.87378 0.00000 0.00001 0.00000 0.00001 1.87379 A28 1.90040 0.00000 0.00009 0.00000 0.00009 1.90049 A29 1.90533 0.00000 0.00011 0.00000 0.00011 1.90543 A30 1.90066 0.00000 0.00005 0.00000 0.00005 1.90070 A31 1.83173 0.00000 0.00010 0.00000 0.00010 1.83183 A32 2.06189 0.00000 0.00027 0.00000 0.00027 2.06216 A33 1.87414 0.00000 -0.00002 0.00000 -0.00002 1.87412 A34 1.87414 0.00000 -0.00011 0.00000 -0.00011 1.87403 A35 1.89736 0.00000 0.00000 0.00000 0.00000 1.89735 A36 1.89440 0.00000 -0.00013 0.00000 -0.00013 1.89427 A37 1.85116 0.00000 -0.00003 0.00000 -0.00003 1.85112 A38 1.91682 0.00000 -0.00006 0.00000 -0.00006 1.91676 A39 1.95192 0.00000 0.00000 0.00000 0.00000 1.95192 A40 1.96052 0.00000 0.00008 0.00000 0.00008 1.96060 A41 1.87680 0.00000 -0.00004 0.00000 -0.00004 1.87676 A42 1.86951 0.00000 -0.00002 0.00000 -0.00002 1.86950 A43 1.88449 0.00000 0.00003 0.00000 0.00003 1.88452 A44 1.93055 0.00000 0.00011 0.00000 0.00011 1.93065 A45 1.94679 0.00000 -0.00004 0.00000 -0.00004 1.94675 A46 1.88852 0.00000 0.00001 0.00000 0.00001 1.88853 A47 1.94072 0.00000 0.00009 0.00000 0.00009 1.94081 A48 1.87270 0.00000 -0.00007 0.00000 -0.00007 1.87263 A49 1.88158 0.00000 -0.00011 0.00000 -0.00011 1.88147 A50 1.95701 0.00000 -0.00006 0.00000 -0.00006 1.95695 A51 1.93662 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3.06410 0.00000 0.00016 0.00000 0.00016 3.06426 D35 1.08983 0.00000 0.00000 0.00000 0.00000 1.08984 D36 3.08921 0.00000 -0.00009 0.00000 -0.00009 3.08912 D37 0.94260 0.00000 -0.00003 0.00000 -0.00003 0.94258 D38 -1.03167 0.00000 -0.00018 0.00000 -0.00018 -1.03185 D39 1.07692 0.00000 -0.00006 0.00000 -0.00006 1.07685 D40 -1.06969 0.00000 0.00000 0.00000 0.00000 -1.06969 D41 -3.04396 0.00000 -0.00015 0.00000 -0.00015 -3.04411 D42 -1.08940 0.00000 -0.00181 0.00000 -0.00181 -1.09121 D43 3.04233 0.00000 -0.00198 0.00000 -0.00198 3.04036 D44 1.05807 0.00000 -0.00187 0.00000 -0.00187 1.05620 D45 1.05247 0.00000 -0.00191 0.00000 -0.00191 1.05056 D46 -1.09898 0.00000 -0.00208 0.00000 -0.00208 -1.10106 D47 -3.08324 0.00000 -0.00198 0.00000 -0.00198 -3.08522 D48 3.09954 0.00000 -0.00200 0.00000 -0.00200 3.09754 D49 0.94809 0.00000 -0.00217 0.00000 -0.00217 0.94592 D50 -1.03617 0.00000 -0.00207 0.00000 -0.00207 -1.03824 D51 -1.16025 0.00000 0.00004 0.00000 0.00004 -1.16022 D52 0.95574 0.00000 0.00009 0.00000 0.00009 0.95583 D53 3.05745 0.00000 -0.00003 0.00000 -0.00003 3.05742 D54 2.96831 0.00000 0.00044 0.00000 0.00044 2.96875 D55 -1.19888 0.00000 0.00049 0.00000 0.00049 -1.19838 D56 0.90283 0.00000 0.00037 0.00000 0.00037 0.90321 D57 0.91746 0.00000 0.00026 0.00000 0.00026 0.91772 D58 3.03345 0.00000 0.00032 0.00000 0.00032 3.03377 D59 -1.14803 0.00000 0.00020 0.00000 0.00020 -1.14783 D60 2.34859 0.00000 -0.00189 0.00000 -0.00189 2.34670 D61 -1.76487 0.00000 -0.00172 0.00000 -0.00172 -1.76659 D62 0.30193 0.00000 -0.00187 0.00000 -0.00187 0.30006 D63 -1.80432 0.00000 -0.00201 0.00000 -0.00201 -1.80633 D64 0.36541 0.00001 -0.00184 0.00000 -0.00184 0.36356 D65 2.43221 0.00001 -0.00199 0.00000 -0.00199 2.43022 D66 0.18641 0.00000 -0.00182 0.00000 -0.00182 0.18459 D67 2.35613 0.00000 -0.00165 0.00000 -0.00165 2.35448 D68 -1.86025 0.00000 -0.00180 0.00000 -0.00180 -1.86205 D69 3.12906 0.00000 0.00104 0.00000 0.00104 3.13010 D70 1.04680 0.00000 0.00113 0.00000 0.00113 1.04793 D71 -1.07550 0.00000 0.00103 0.00000 0.00103 -1.07447 D72 -1.01435 0.00000 0.00121 0.00000 0.00121 -1.01314 D73 -3.09661 0.00000 0.00130 0.00000 0.00130 -3.09532 D74 1.06428 0.00000 0.00119 0.00000 0.00119 1.06547 D75 0.99180 0.00000 0.00110 0.00000 0.00110 0.99290 D76 -1.09047 0.00000 0.00119 0.00000 0.00119 -1.08928 D77 3.07043 0.00000 0.00108 0.00000 0.00108 3.07151 D78 -3.12446 0.00000 0.00049 0.00000 0.00049 -3.12398 D79 -1.03020 0.00000 0.00048 0.00000 0.00048 -1.02973 D80 1.05844 0.00000 0.00050 0.00000 0.00050 1.05894 D81 0.98553 0.00000 0.00039 0.00000 0.00039 0.98592 D82 3.07979 0.00000 0.00039 0.00000 0.00039 3.08017 D83 -1.11476 0.00000 0.00041 0.00000 0.00041 -1.11435 D84 -1.06810 0.00000 0.00051 0.00000 0.00051 -1.06758 D85 1.02616 0.00000 0.00051 0.00000 0.00051 1.02667 D86 3.11480 0.00000 0.00053 0.00000 0.00053 3.11533 D87 2.96239 0.00000 -0.00062 0.00000 -0.00062 2.96177 D88 -1.17364 0.00000 -0.00068 0.00000 -0.00068 -1.17432 D89 0.83063 0.00000 -0.00065 0.00000 -0.00065 0.82997 D90 -1.15680 0.00000 -0.00044 0.00000 -0.00044 -1.15724 D91 0.99036 0.00000 -0.00050 0.00000 -0.00050 0.98985 D92 2.99463 0.00000 -0.00047 0.00000 -0.00047 2.99415 D93 0.89143 0.00000 -0.00054 0.00000 -0.00054 0.89089 D94 3.03859 0.00000 -0.00060 0.00000 -0.00060 3.03799 D95 -1.24033 0.00000 -0.00057 0.00000 -0.00057 -1.24090 D96 -3.08637 0.00000 0.00061 0.00000 0.00061 -3.08576 D97 -0.99952 0.00000 0.00062 0.00000 0.00062 -0.99890 D98 1.10283 0.00000 0.00060 0.00000 0.00060 1.10342 D99 1.05873 0.00000 0.00066 0.00000 0.00066 1.05939 D100 -3.13761 0.00000 0.00068 0.00000 0.00068 -3.13693 D101 -1.03526 0.00000 0.00065 0.00000 0.00065 -1.03461 D102 -0.94899 0.00000 0.00060 0.00000 0.00060 -0.94839 D103 1.13786 0.00000 0.00061 0.00000 0.00061 1.13847 D104 -3.04298 0.00000 0.00059 0.00000 0.00059 -3.04239 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.014945 0.001800 NO RMS Displacement 0.002848 0.001200 NO Predicted change in Energy=-6.522662D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011418 -0.020750 -0.017221 2 6 0 -0.010082 1.374916 -0.013396 3 6 0 1.177697 2.121143 -0.005124 4 6 0 2.376421 1.382880 -0.003048 5 6 0 2.395833 -0.008692 -0.005863 6 6 0 1.194912 -0.722431 -0.012679 7 8 0 1.264963 -2.088695 -0.011305 8 6 0 1.172946 3.662779 -0.055726 9 6 0 2.326935 4.268382 0.796696 10 6 0 1.317031 4.142604 -1.538903 11 6 0 2.598478 3.778505 -2.295077 12 6 0 2.311654 3.960890 2.322088 13 6 0 3.712806 3.551493 2.806068 14 6 0 1.766113 5.155769 3.136349 15 6 0 1.483494 4.857199 4.612965 16 6 0 -0.173689 4.232605 0.443695 17 1 0 -0.956535 -0.560576 -0.019997 18 1 0 -0.970019 1.878079 -0.014764 19 1 0 3.329372 1.899489 0.003357 20 1 0 3.333180 -0.555305 0.000111 21 1 0 0.368446 -2.448856 -0.014513 22 1 0 2.308133 5.356892 0.647775 23 1 0 3.284223 3.942781 0.379102 24 1 0 1.203971 5.235658 -1.542717 25 1 0 0.458510 3.746568 -2.096364 26 1 0 2.550446 4.169343 -3.316920 27 1 0 2.737232 2.695881 -2.362671 28 1 0 3.492181 4.205161 -1.828670 29 1 0 1.643935 3.104976 2.493111 30 1 0 3.726444 3.312246 3.873646 31 1 0 4.069441 2.666761 2.269257 32 1 0 4.435610 4.359556 2.636697 33 1 0 2.482013 5.987066 3.060083 34 1 0 0.841618 5.514791 2.670835 35 1 0 1.048042 5.729431 5.111748 36 1 0 0.774765 4.027540 4.719165 37 1 0 2.390974 4.588271 5.162045 38 1 0 -0.996494 3.974885 -0.230528 39 1 0 -0.433260 3.869545 1.442254 40 1 0 -0.124720 5.325417 0.480441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395673 0.000000 3 C 2.449867 1.402762 0.000000 4 C 2.769866 2.386539 1.407827 0.000000 5 C 2.407308 2.775402 2.453580 1.391711 0.000000 6 C 1.395567 2.418858 2.843636 2.414206 1.397025 7 O 2.430140 3.690846 4.210747 3.645167 2.367553 8 C 3.869443 2.575978 1.542473 2.578578 3.870096 9 C 4.952476 3.806579 2.564039 2.994689 4.352266 10 C 4.627506 3.427608 2.541298 3.331251 4.554919 11 C 5.141452 4.217569 3.163756 3.322909 4.429948 12 C 5.169380 4.187147 3.175916 3.472259 4.602610 13 C 5.882324 5.152355 4.046663 3.792089 4.724013 14 C 6.316722 5.231693 4.407271 4.946006 6.077969 15 C 6.889686 5.979990 5.376454 5.846006 6.770733 16 C 4.281332 2.898635 2.546753 3.850139 4.979272 17 H 1.088423 2.154518 3.427358 3.858226 3.397520 18 H 2.127081 1.083814 2.161447 3.382901 3.858619 19 H 3.853391 3.380446 2.163079 1.083993 2.124320 20 H 3.387091 3.860484 3.436497 2.161471 1.085099 21 H 2.457641 3.842462 4.641106 4.326002 3.172502 22 H 5.894198 4.654825 3.489159 4.027531 5.405962 23 H 5.169904 4.195287 2.811307 2.742852 4.068363 24 H 5.606616 4.326439 3.473483 4.311510 5.593360 25 H 4.328552 3.191092 2.744545 3.694236 4.714383 26 H 5.916759 5.027762 4.128868 4.333175 5.333196 27 H 4.520652 3.848607 2.884528 2.724330 3.603584 28 H 5.780561 4.855033 3.609056 3.541622 4.720293 29 H 4.337295 3.465755 2.725157 3.119769 4.062653 30 H 6.341871 5.729221 4.791627 4.535832 5.277286 31 H 5.394823 4.849936 3.719232 3.110954 3.890397 32 H 6.782804 5.974550 4.754336 4.479857 5.497764 33 H 7.195891 6.076901 5.103145 5.531043 6.734728 34 H 6.212530 5.006900 4.334806 5.155381 6.331600 35 H 7.777748 6.807975 6.262501 6.842385 7.805930 36 H 6.280135 5.481745 5.110343 5.644362 6.422221 37 H 7.337532 6.547971 5.853067 6.078892 6.916601 38 H 4.120798 2.789263 2.866055 4.259905 5.237103 39 H 4.176412 2.919105 2.783342 4.020784 5.014134 40 H 5.370476 3.982897 3.492768 4.693939 5.919662 6 7 8 9 10 6 C 0.000000 7 O 1.368060 0.000000 8 C 4.385476 5.752381 0.000000 9 C 5.181195 6.495620 1.557263 0.000000 10 C 5.100278 6.416023 1.565506 2.547694 0.000000 11 C 5.238107 6.435675 2.657109 3.142097 1.531820 12 C 5.350863 6.567934 2.653210 1.556152 3.991184 13 C 5.705397 6.763228 3.827942 2.544041 4.996791 14 C 6.692972 7.914615 3.573543 2.564362 4.804806 15 C 7.253422 8.347279 4.829053 3.952469 6.195469 16 C 5.160787 6.498890 1.545169 2.525670 2.482145 17 H 2.157539 2.696345 4.729978 5.896355 5.440228 18 H 3.383723 4.553070 2.789109 4.152339 3.561133 19 H 3.380923 4.490836 2.786191 2.691825 3.385211 20 H 2.144827 2.574672 4.739405 4.991496 5.338892 21 H 1.914051 0.966162 6.164495 7.043793 6.831612 22 H 6.215595 7.547142 2.157216 1.098810 2.690416 23 H 5.126687 6.372483 2.173699 1.093984 2.754726 24 H 6.151416 7.482987 2.164730 2.769390 1.098892 25 H 4.985578 6.248851 2.163711 3.483260 1.097573 26 H 6.056809 7.193232 3.576241 4.120873 2.164109 27 H 4.425615 5.530702 2.950234 3.552844 2.188281 28 H 5.732053 6.919244 2.969235 2.873036 2.195257 29 H 4.596699 5.778403 2.651328 2.167447 4.176203 30 H 6.147421 7.093793 4.699275 3.512897 5.982512 31 H 4.995675 5.973309 3.845423 2.787463 4.925033 32 H 6.583913 7.657994 4.287146 2.800077 5.216152 33 H 7.491050 8.725396 4.101735 2.846198 5.090176 34 H 6.799190 8.073790 3.312681 2.696683 4.453179 35 H 8.240621 9.349643 5.566816 4.731798 6.842626 36 H 6.717819 7.747643 4.805328 4.225281 6.282571 37 H 7.510785 8.521346 5.437395 4.377523 6.801080 38 H 5.187918 6.475279 2.198735 3.490918 2.663151 39 H 5.084684 6.363758 2.206036 2.862603 3.467763 40 H 6.209755 7.559238 2.176184 2.688485 2.748717 11 12 13 14 15 11 C 0.000000 12 C 4.629660 0.000000 13 C 5.226370 1.537878 0.000000 14 C 5.664810 1.545436 2.544091 0.000000 15 C 7.080100 2.595638 3.152710 1.532779 0.000000 16 C 3.923262 3.127158 4.598865 3.444626 4.529810 17 H 6.053242 6.050626 6.833631 7.074739 7.534611 18 H 4.641725 4.535234 5.717189 5.306522 6.025840 19 H 3.057403 3.265217 3.275870 4.781504 5.779602 20 H 4.958789 5.179875 4.988317 6.701347 7.348126 21 H 6.996716 7.093701 7.425942 8.349355 8.719823 22 H 3.352012 2.179945 3.144963 2.554845 4.080741 23 H 2.765586 2.172882 2.495386 3.373190 4.690883 24 H 2.152670 4.217667 5.295526 4.713390 6.173636 25 H 2.149411 4.796123 5.887473 5.574671 6.877440 26 H 1.095090 5.647910 6.262890 6.575172 8.030853 27 H 1.093571 4.871174 5.329135 6.101913 7.409632 28 H 1.094658 4.322280 4.685803 5.341758 6.778984 29 H 4.928644 1.098947 2.139520 2.152774 2.754961 30 H 6.288310 2.197658 1.094143 2.790175 2.822109 31 H 4.922688 2.183432 1.094580 3.500332 4.120450 32 H 5.294816 2.183828 1.097314 2.830163 3.587238 33 H 5.793879 2.163111 2.740691 1.099719 2.164505 34 H 5.546307 2.167311 3.480883 1.095579 2.148558 35 H 7.814795 3.536475 4.142528 2.178742 1.095076 36 H 7.251726 2.848235 3.538170 2.181966 1.096316 37 H 7.503829 2.909511 2.893575 2.194528 1.094227 38 H 4.150271 4.178503 5.619402 4.512466 5.512553 39 H 4.813249 2.883921 4.376187 3.059669 3.834424 40 H 4.184763 3.345073 4.825137 3.264640 4.459073 16 17 18 19 20 16 C 0.000000 17 H 4.878775 0.000000 18 H 2.527472 2.438698 0.000000 19 H 4.231875 4.941808 4.299482 0.000000 20 H 5.951384 4.289765 4.943591 2.454798 0.000000 21 H 6.719061 2.306774 4.529222 5.260751 3.517868 22 H 2.732236 6.791201 4.825699 3.662218 6.035251 23 H 3.470638 6.198672 4.745176 2.078044 4.514289 24 H 2.617231 6.370463 4.281847 4.247082 6.359961 25 H 2.662294 4.986497 3.140861 4.007791 5.582566 26 H 4.644043 6.748388 5.343014 4.096731 5.825603 27 H 4.325584 5.453123 4.463763 2.565728 4.063016 28 H 4.313119 6.765695 5.349466 2.949399 5.102133 29 H 2.962331 5.149217 3.824587 3.239255 4.739858 30 H 5.274719 7.217306 6.263651 4.139165 5.487885 31 H 4.877365 6.396626 5.588821 2.504139 4.009092 32 H 5.105978 7.767944 6.512204 3.769639 5.685315 33 H 4.120239 8.011374 6.185060 5.173961 7.272587 34 H 2.763150 6.883604 4.870332 5.135637 7.084258 35 H 5.052112 8.361658 6.722098 6.780013 8.417161 36 H 4.384205 6.819668 5.484025 5.770049 7.058146 37 H 5.382084 8.035547 6.740977 5.892555 7.347768 38 H 1.094534 4.540520 2.108044 4.803654 6.270717 39 H 1.093759 4.694462 2.525262 4.484300 5.987081 40 H 1.094526 5.965507 3.583838 4.888287 6.838909 21 22 23 24 25 21 H 0.000000 22 H 8.070360 0.000000 23 H 7.036314 1.739151 0.000000 24 H 7.879420 2.456039 3.113257 0.000000 25 H 6.536474 3.680292 3.761793 1.754886 0.000000 26 H 7.711522 4.145816 3.774961 2.469376 2.458595 27 H 6.131338 4.040779 3.061254 3.077935 2.523379 28 H 7.571316 2.976782 2.233012 2.525786 3.079793 29 H 6.225761 2.986226 2.803836 4.584897 4.783320 30 H 7.719082 4.074116 3.578404 6.276892 6.819754 31 H 6.714351 3.601140 2.411945 5.416761 5.767448 32 H 8.362130 3.078416 2.568293 5.355236 6.212484 33 H 9.224157 2.499316 3.465588 4.835677 5.975227 34 H 8.417520 2.503671 3.699943 4.238306 5.098977 35 H 9.675989 4.653350 5.530874 6.674581 7.499078 36 H 8.032217 4.549132 5.014051 6.391786 6.828645 37 H 8.967081 4.579986 4.908269 6.839732 7.558267 38 H 6.570705 3.688079 4.324028 2.855423 2.377080 39 H 6.533536 3.218483 3.867213 3.668357 3.651328 40 H 7.805607 2.438804 3.680060 2.422116 3.077799 26 27 28 29 30 26 H 0.000000 27 H 1.765381 0.000000 28 H 1.761543 1.770038 0.000000 29 H 5.975876 4.994124 4.827443 0.000000 30 H 7.336335 6.344296 5.776554 2.507126 0.000000 31 H 5.980841 4.819791 4.415077 2.474918 1.763054 32 H 6.247846 5.535882 4.566552 3.063991 1.769129 33 H 6.631362 6.348488 5.300521 3.054549 3.060253 34 H 6.370520 6.072544 5.383879 2.546076 3.823634 35 H 8.702501 8.241525 7.514427 3.755012 3.814382 36 H 8.231148 7.468400 7.091546 2.561620 3.152611 37 H 8.490806 7.766749 7.087279 3.143477 2.252042 38 H 4.705785 4.485822 4.770250 3.891891 6.292017 39 H 5.625132 5.089889 5.120612 2.450225 4.850297 40 H 4.786749 4.815446 4.434967 3.479847 5.513452 31 32 33 34 35 31 H 0.000000 32 H 1.770493 0.000000 33 H 3.764273 2.577709 0.000000 34 H 4.323352 3.775250 1.750844 0.000000 35 H 5.156408 4.413395 2.516342 2.459012 0.000000 36 H 4.325350 4.224771 3.083340 2.532200 1.767833 37 H 3.857159 3.257335 2.526492 3.076536 1.763021 38 H 5.798604 6.154406 5.193939 3.764023 5.983183 39 H 4.733385 5.037132 3.949693 2.416931 4.372484 40 H 5.278190 5.136043 3.726578 2.401561 4.794539 36 37 38 39 40 36 H 0.000000 37 H 1.767115 0.000000 38 H 5.257337 6.397737 0.000000 39 H 3.496059 4.725433 1.768200 0.000000 40 H 4.523310 5.365587 1.757670 1.771960 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.798949 -0.656822 1.257462 2 6 0 -1.608044 0.059981 1.383322 3 6 0 -0.805651 0.376334 0.277054 4 6 0 -1.269339 -0.068556 -0.975560 5 6 0 -2.453406 -0.785186 -1.121456 6 6 0 -3.229188 -1.085339 0.000929 7 8 0 -4.382648 -1.795118 -0.192281 8 6 0 0.481229 1.215306 0.415941 9 6 0 1.586116 0.739084 -0.572747 10 6 0 0.159589 2.723569 0.146686 11 6 0 -0.357531 3.115774 -1.240842 12 6 0 2.093525 -0.723035 -0.410412 13 6 0 2.181372 -1.420776 -1.778078 14 6 0 3.448393 -0.774411 0.331251 15 6 0 3.902139 -2.176352 0.753255 16 6 0 1.034814 1.152165 1.857158 17 1 0 -3.389538 -0.883963 2.143056 18 1 0 -1.311562 0.370570 2.378452 19 1 0 -0.695618 0.143096 -1.870597 20 1 0 -2.787660 -1.120960 -2.097658 21 1 0 -4.813769 -1.931707 0.661503 22 1 0 2.435392 1.429043 -0.472398 23 1 0 1.228638 0.878474 -1.597238 24 1 0 1.073215 3.296694 0.357352 25 1 0 -0.577182 3.040400 0.895988 26 1 0 -0.547963 4.193634 -1.275161 27 1 0 -1.294868 2.607754 -1.484177 28 1 0 0.364091 2.890772 -2.032620 29 1 0 1.359567 -1.276264 0.192023 30 1 0 2.519346 -2.457738 -1.690718 31 1 0 1.205130 -1.436797 -2.272849 32 1 0 2.882948 -0.896507 -2.439161 33 1 0 4.215898 -0.317402 -0.310201 34 1 0 3.392225 -0.143177 1.224941 35 1 0 4.837713 -2.130178 1.320493 36 1 0 3.152148 -2.658482 1.391200 37 1 0 4.074977 -2.831668 -0.105827 38 1 0 0.361697 1.638346 2.570282 39 1 0 1.195024 0.124503 2.195615 40 1 0 1.990926 1.682080 1.912175 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6588741 0.3266474 0.2783513 Standard basis: 6-31G(d,p) (6D, 7F) There are 360 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. 360 basis functions, 616 primitive gaussians, 360 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1146.2985762964 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 360 RedAO= T NBF= 360 NBsUse= 360 1.00D-06 NBFU= 360 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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(RB+HF-LYP) = -661.314242529 A.U. after 8 cycles Convg = 0.3066D-08 -V/T = 2.0099 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001017 -0.000009489 -0.000002263 2 6 0.000001603 -0.000003141 -0.000022541 3 6 0.000002209 -0.000000487 0.000009010 4 6 -0.000000745 0.000002598 0.000008436 5 6 -0.000001681 -0.000007297 -0.000004381 6 6 -0.000000344 0.000028061 -0.000000612 7 8 -0.000004854 -0.000015026 -0.000006118 8 6 0.000003659 0.000002716 0.000002596 9 6 -0.000001134 0.000023811 -0.000010115 10 6 -0.000027511 -0.000004152 0.000007886 11 6 -0.000000782 -0.000006000 -0.000000333 12 6 0.000000996 -0.000004739 0.000015314 13 6 -0.000000401 0.000003274 0.000000489 14 6 0.000004019 -0.000009536 0.000001852 15 6 0.000002464 -0.000000047 0.000005119 16 6 -0.000003394 -0.000007561 -0.000000931 17 1 0.000000681 0.000002604 -0.000001687 18 1 0.000001882 0.000000404 -0.000001211 19 1 -0.000002501 -0.000001050 -0.000002267 20 1 -0.000002591 0.000000630 -0.000004549 21 1 0.000004667 0.000005076 -0.000006050 22 1 0.000016710 0.000000677 -0.000000101 23 1 -0.000002175 -0.000003536 0.000003738 24 1 0.000016161 0.000003820 0.000009848 25 1 -0.000009144 0.000019263 0.000001800 26 1 -0.000005229 -0.000002918 0.000000156 27 1 0.000000060 0.000004424 0.000003461 28 1 -0.000003841 0.000008518 -0.000000944 29 1 0.000010518 -0.000012742 -0.000008433 30 1 0.000001187 -0.000000355 -0.000002622 31 1 -0.000005070 -0.000002052 0.000001309 32 1 0.000002458 -0.000003327 -0.000001993 33 1 -0.000004902 0.000003050 0.000001297 34 1 0.000000291 -0.000005926 0.000003898 35 1 0.000006597 -0.000005167 0.000003510 36 1 -0.000001263 -0.000001358 0.000000975 37 1 0.000000508 -0.000007404 -0.000001188 38 1 -0.000000212 0.000002073 0.000000375 39 1 0.000000552 0.000002307 -0.000003789 40 1 0.000001568 0.000000003 0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028061 RMS 0.000007120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018557 RMS 0.000004502 Search for a local minimum. Step number 15 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 8 12 14 15 13 Eigenvalues --- 0.00131 0.00260 0.00318 0.00362 0.00384 Eigenvalues --- 0.00408 0.00455 0.00514 0.00804 0.01569 Eigenvalues --- 0.02110 0.02155 0.02174 0.02186 0.02195 Eigenvalues --- 0.02199 0.02204 0.02221 0.02231 0.03197 Eigenvalues --- 0.03382 0.03564 0.03758 0.04562 0.04713 Eigenvalues --- 0.04743 0.04906 0.05022 0.05272 0.05375 Eigenvalues --- 0.05412 0.05428 0.05528 0.05561 0.05585 Eigenvalues --- 0.05665 0.05775 0.06822 0.07338 0.08753 Eigenvalues --- 0.09079 0.09260 0.12493 0.12740 0.13035 Eigenvalues --- 0.14979 0.15470 0.15919 0.15969 0.15986 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16017 0.16071 Eigenvalues --- 0.16153 0.16256 0.16466 0.16990 0.17264 Eigenvalues --- 0.19243 0.21951 0.22192 0.22361 0.23631 Eigenvalues --- 0.23949 0.25005 0.25152 0.28145 0.28521 Eigenvalues --- 0.28902 0.29171 0.29625 0.29771 0.30256 Eigenvalues --- 0.30646 0.32764 0.33456 0.33809 0.33870 Eigenvalues --- 0.33915 0.33924 0.34090 0.34169 0.34272 Eigenvalues --- 0.34368 0.34421 0.34428 0.34436 0.34441 Eigenvalues --- 0.34475 0.34492 0.34572 0.34676 0.34737 Eigenvalues --- 0.34953 0.35149 0.35294 0.35529 0.36597 Eigenvalues --- 0.37770 0.42741 0.43179 0.44644 0.46376 Eigenvalues --- 0.46795 0.47949 0.48889 0.549211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.50273319D-08. Quartic linear search produced a step of -0.77786. Iteration 1 RMS(Cart)= 0.00122847 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63744 0.00000 0.00001 0.00001 0.00002 2.63746 R2 2.63724 -0.00001 0.00000 -0.00002 -0.00002 2.63722 R3 2.05682 0.00000 0.00000 -0.00001 0.00000 2.05682 R4 2.65084 0.00000 0.00000 0.00000 -0.00001 2.65083 R5 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R6 2.66041 0.00000 0.00001 0.00001 0.00001 2.66042 R7 2.91485 0.00001 -0.00001 0.00001 0.00000 2.91486 R8 2.62995 0.00000 0.00000 0.00000 -0.00001 2.62994 R9 2.04845 0.00000 0.00000 -0.00001 0.00000 2.04845 R10 2.64000 -0.00001 0.00001 -0.00001 -0.00001 2.63999 R11 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R12 2.58526 0.00001 -0.00001 0.00003 0.00002 2.58528 R13 1.82578 -0.00001 0.00000 -0.00001 -0.00001 1.82577 R14 2.94280 0.00001 0.00000 0.00003 0.00003 2.94283 R15 2.95838 -0.00002 0.00001 -0.00006 -0.00005 2.95833 R16 2.91995 0.00000 0.00000 -0.00002 -0.00002 2.91993 R17 2.94070 0.00001 0.00000 0.00005 0.00005 2.94075 R18 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 R19 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 R20 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R21 2.07661 0.00000 0.00000 0.00000 0.00000 2.07660 R22 2.07411 0.00000 0.00000 0.00000 0.00000 2.07412 R23 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R24 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06654 R25 2.06860 0.00000 0.00000 0.00000 0.00000 2.06861 R26 2.90617 -0.00001 0.00000 -0.00003 -0.00003 2.90614 R27 2.92045 0.00000 0.00000 -0.00001 -0.00002 2.92043 R28 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 R29 2.06763 0.00000 0.00000 -0.00001 -0.00001 2.06762 R30 2.06846 0.00000 0.00000 -0.00002 -0.00002 2.06844 R31 2.07362 0.00000 0.00000 0.00000 0.00000 2.07363 R32 2.89653 0.00000 0.00000 0.00000 0.00000 2.89653 R33 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 R34 2.07034 0.00000 0.00001 0.00003 0.00003 2.07038 R35 2.06939 0.00000 0.00000 -0.00001 -0.00001 2.06939 R36 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 R37 2.06779 0.00000 0.00000 -0.00001 -0.00001 2.06778 R38 2.06837 0.00000 0.00000 0.00000 0.00001 2.06838 R39 2.06691 -0.00001 0.00000 -0.00001 -0.00001 2.06689 R40 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A1 2.09665 0.00000 0.00000 -0.00001 -0.00001 2.09665 A2 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A3 2.09581 0.00000 0.00000 0.00001 0.00001 2.09582 A4 2.13270 0.00000 -0.00001 0.00000 0.00000 2.13269 A5 2.05262 0.00000 0.00000 0.00000 -0.00001 2.05262 A6 2.09786 0.00000 0.00001 0.00000 0.00001 2.09787 A7 2.02865 0.00000 0.00000 -0.00001 0.00000 2.02864 A8 2.12808 0.00001 0.00004 0.00010 0.00014 2.12822 A9 2.12561 0.00000 -0.00004 -0.00009 -0.00013 2.12548 A10 2.13675 0.00000 0.00000 0.00001 0.00001 2.13676 A11 2.09281 0.00000 -0.00001 -0.00002 -0.00002 2.09279 A12 2.05362 0.00000 0.00000 0.00001 0.00001 2.05363 A13 2.09309 0.00000 0.00000 -0.00002 -0.00002 2.09307 A14 2.11266 0.00000 0.00000 0.00002 0.00002 2.11268 A15 2.07744 0.00000 0.00000 0.00000 0.00000 2.07743 A16 2.07854 0.00001 0.00000 0.00002 0.00002 2.07856 A17 2.14885 0.00000 0.00000 -0.00001 -0.00001 2.14884 A18 2.05579 0.00000 0.00000 -0.00001 -0.00001 2.05578 A19 1.90156 0.00000 0.00000 -0.00002 -0.00002 1.90155 A20 1.94813 0.00000 -0.00005 -0.00002 -0.00007 1.94805 A21 1.91466 0.00000 0.00003 0.00005 0.00008 1.91474 A22 1.93977 0.00000 0.00002 0.00008 0.00010 1.93987 A23 1.90837 0.00000 0.00004 0.00006 0.00010 1.90847 A24 1.90232 0.00001 -0.00003 -0.00003 -0.00005 1.90227 A25 1.84772 -0.00001 -0.00001 -0.00014 -0.00015 1.84757 A26 2.04030 0.00000 -0.00005 -0.00013 -0.00018 2.04012 A27 1.87379 0.00000 0.00000 0.00002 0.00002 1.87381 A28 1.90049 0.00000 0.00001 0.00008 0.00010 1.90058 A29 1.90543 0.00000 0.00002 0.00010 0.00011 1.90555 A30 1.90070 0.00000 0.00001 -0.00003 -0.00002 1.90069 A31 1.83183 0.00000 0.00002 -0.00003 -0.00002 1.83181 A32 2.06216 -0.00001 0.00004 0.00003 0.00008 2.06223 A33 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0.00015 0.00018 3.06444 D35 1.08984 0.00000 0.00000 0.00014 0.00014 1.08998 D36 3.08912 0.00000 -0.00002 0.00012 0.00010 3.08922 D37 0.94258 0.00000 0.00000 0.00007 0.00006 0.94264 D38 -1.03185 0.00000 -0.00003 0.00005 0.00002 -1.03182 D39 1.07685 0.00001 -0.00001 0.00027 0.00026 1.07711 D40 -1.06969 0.00000 0.00000 0.00022 0.00022 -1.06947 D41 -3.04411 0.00000 -0.00003 0.00021 0.00018 -3.04393 D42 -1.09121 0.00001 -0.00030 0.00049 0.00019 -1.09101 D43 3.04036 0.00001 -0.00033 0.00057 0.00024 3.04060 D44 1.05620 0.00001 -0.00031 0.00058 0.00027 1.05646 D45 1.05056 0.00001 -0.00032 0.00054 0.00022 1.05078 D46 -1.10106 0.00001 -0.00035 0.00061 0.00027 -1.10079 D47 -3.08522 0.00001 -0.00033 0.00062 0.00029 -3.08493 D48 3.09754 0.00001 -0.00033 0.00046 0.00012 3.09766 D49 0.94592 0.00001 -0.00036 0.00053 0.00017 0.94609 D50 -1.03824 0.00001 -0.00034 0.00054 0.00020 -1.03804 D51 -1.16022 0.00000 0.00001 0.00060 0.00060 -1.15961 D52 0.95583 0.00000 0.00001 0.00065 0.00067 0.95650 D53 3.05742 0.00000 0.00000 0.00060 0.00059 3.05802 D54 2.96875 0.00000 0.00007 0.00059 0.00066 2.96941 D55 -1.19838 0.00000 0.00008 0.00065 0.00073 -1.19766 D56 0.90321 0.00000 0.00006 0.00059 0.00066 0.90386 D57 0.91772 0.00000 0.00004 0.00061 0.00066 0.91838 D58 3.03377 0.00000 0.00005 0.00067 0.00072 3.03449 D59 -1.14783 0.00000 0.00003 0.00062 0.00065 -1.14718 D60 2.34670 0.00000 -0.00031 -0.00101 -0.00133 2.34537 D61 -1.76659 0.00000 -0.00029 -0.00092 -0.00121 -1.76780 D62 0.30006 0.00000 -0.00031 -0.00096 -0.00127 0.29879 D63 -1.80633 0.00001 -0.00034 -0.00100 -0.00134 -1.80767 D64 0.36356 0.00001 -0.00031 -0.00091 -0.00122 0.36235 D65 2.43022 0.00001 -0.00033 -0.00095 -0.00128 2.42893 D66 0.18459 0.00000 -0.00030 -0.00100 -0.00131 0.18328 D67 2.35448 0.00000 -0.00027 -0.00091 -0.00118 2.35330 D68 -1.86205 0.00001 -0.00030 -0.00095 -0.00125 -1.86330 D69 3.13010 0.00000 0.00017 0.00050 0.00067 3.13078 D70 1.04793 0.00000 0.00019 0.00053 0.00072 1.04864 D71 -1.07447 0.00000 0.00017 0.00049 0.00067 -1.07380 D72 -1.01314 -0.00001 0.00020 0.00042 0.00062 -1.01252 D73 -3.09532 0.00000 0.00022 0.00045 0.00066 -3.09465 D74 1.06547 0.00000 0.00020 0.00042 0.00061 1.06608 D75 0.99290 0.00000 0.00018 0.00042 0.00060 0.99349 D76 -1.08928 0.00000 0.00020 0.00044 0.00064 -1.08864 D77 3.07151 0.00000 0.00018 0.00041 0.00059 3.07210 D78 -3.12398 0.00000 0.00008 0.00007 0.00015 -3.12382 D79 -1.02973 0.00000 0.00008 0.00003 0.00011 -1.02961 D80 1.05894 0.00000 0.00008 0.00004 0.00013 1.05906 D81 0.98592 0.00000 0.00007 0.00008 0.00015 0.98607 D82 3.08017 0.00000 0.00006 0.00004 0.00011 3.08028 D83 -1.11435 0.00000 0.00007 0.00005 0.00012 -1.11423 D84 -1.06758 0.00000 0.00009 0.00006 0.00015 -1.06744 D85 1.02667 0.00000 0.00008 0.00002 0.00010 1.02677 D86 3.11533 0.00000 0.00009 0.00003 0.00012 3.11545 D87 2.96177 0.00000 -0.00010 0.00003 -0.00008 2.96169 D88 -1.17432 0.00000 -0.00011 0.00009 -0.00002 -1.17434 D89 0.82997 0.00000 -0.00011 0.00006 -0.00005 0.82992 D90 -1.15724 0.00000 -0.00007 0.00010 0.00003 -1.15721 D91 0.98985 0.00000 -0.00008 0.00017 0.00009 0.98994 D92 2.99415 0.00000 -0.00008 0.00014 0.00006 2.99421 D93 0.89089 0.00000 -0.00009 0.00008 -0.00001 0.89089 D94 3.03799 0.00000 -0.00010 0.00015 0.00005 3.03804 D95 -1.24090 0.00000 -0.00010 0.00011 0.00002 -1.24088 D96 -3.08576 0.00000 0.00010 0.00019 0.00029 -3.08548 D97 -0.99890 0.00000 0.00010 0.00019 0.00029 -0.99860 D98 1.10342 0.00000 0.00010 0.00019 0.00029 1.10371 D99 1.05939 0.00000 0.00011 0.00010 0.00021 1.05960 D100 -3.13693 0.00000 0.00011 0.00010 0.00022 -3.13671 D101 -1.03461 0.00000 0.00011 0.00010 0.00021 -1.03440 D102 -0.94839 0.00000 0.00010 0.00012 0.00022 -0.94818 D103 1.13847 0.00000 0.00010 0.00012 0.00022 1.13870 D104 -3.04239 0.00000 0.00010 0.00012 0.00022 -3.04217 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005417 0.001800 NO RMS Displacement 0.001228 0.001200 NO Predicted change in Energy=-1.888903D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010824 -0.020833 -0.015582 2 6 0 -0.009773 1.374844 -0.011969 3 6 0 1.177859 2.121312 -0.005241 4 6 0 2.376739 1.383285 -0.004488 5 6 0 2.396440 -0.008280 -0.007134 6 6 0 1.195651 -0.722249 -0.012407 7 8 0 1.265987 -2.088509 -0.010996 8 6 0 1.172947 3.662946 -0.055954 9 6 0 2.326687 4.268644 0.796769 10 6 0 1.317176 4.142789 -1.539084 11 6 0 2.598617 3.778679 -2.295261 12 6 0 2.310944 3.960782 2.322109 13 6 0 3.711531 3.549642 2.806194 14 6 0 1.766547 5.156096 3.136482 15 6 0 1.483306 4.857618 4.612997 16 6 0 -0.173800 4.232791 0.443105 17 1 0 -0.955829 -0.560855 -0.017131 18 1 0 -0.969812 1.877799 -0.012259 19 1 0 3.329580 1.900104 0.000763 20 1 0 3.333897 -0.554710 -0.002214 21 1 0 0.369541 -2.448840 -0.013096 22 1 0 2.307765 5.357168 0.647976 23 1 0 3.284157 3.943258 0.379430 24 1 0 1.204230 5.235852 -1.542817 25 1 0 0.458633 3.746890 -2.096612 26 1 0 2.550876 4.170179 -3.316862 27 1 0 2.736967 2.696052 -2.363546 28 1 0 3.492401 4.204716 -1.828442 29 1 0 1.642267 3.105560 2.492858 30 1 0 3.724687 3.309985 3.873682 31 1 0 4.067198 2.664692 2.269119 32 1 0 4.435296 4.356934 2.637245 33 1 0 2.483308 5.986674 3.060480 34 1 0 0.842506 5.516133 2.670807 35 1 0 1.048439 5.730148 5.111761 36 1 0 0.773879 4.028522 4.718938 37 1 0 2.390435 4.587904 5.162267 38 1 0 -0.996560 3.974472 -0.230950 39 1 0 -0.433285 3.870375 1.441913 40 1 0 -0.125011 5.325634 0.479149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395681 0.000000 3 C 2.449869 1.402758 0.000000 4 C 2.769860 2.386538 1.407834 0.000000 5 C 2.407311 2.775412 2.453589 1.391706 0.000000 6 C 1.395556 2.418852 2.843625 2.414187 1.397023 7 O 2.430134 3.690850 4.210747 3.645156 2.367550 8 C 3.869518 2.576077 1.542476 2.578491 3.870040 9 C 4.952119 3.806203 2.563993 2.994965 4.352379 10 C 4.628216 3.428468 2.541348 3.330544 4.554454 11 C 5.142218 4.218476 3.163797 3.321865 4.429160 12 C 5.168043 4.185777 3.175546 3.472877 4.602840 13 C 5.879340 5.149747 4.045218 3.791399 4.722614 14 C 6.316261 5.231245 4.407595 4.946931 6.078640 15 C 6.888792 5.979073 5.376690 5.847254 6.771734 16 C 4.281386 2.898596 2.546830 3.850360 4.979511 17 H 1.088421 2.154525 3.427358 3.858218 3.397520 18 H 2.127080 1.083808 2.161444 3.382899 3.858623 19 H 3.853384 3.380435 2.163070 1.083991 2.124321 20 H 3.387087 3.860492 3.436510 2.161476 1.085097 21 H 2.457621 3.842452 4.641091 4.325979 3.172489 22 H 5.893985 4.654612 3.489147 4.027681 5.406021 23 H 5.169812 4.195226 2.811397 2.743039 4.068430 24 H 5.607276 4.327203 3.473499 4.310860 5.592907 25 H 4.329758 3.192451 2.744745 3.693609 4.714055 26 H 5.918220 5.029228 4.129148 4.332312 5.332697 27 H 4.521587 3.849686 2.884917 2.723652 3.603061 28 H 5.780511 4.855201 3.608565 3.540055 4.718859 29 H 4.335818 3.463925 2.724871 3.121285 4.063832 30 H 6.338357 5.726190 4.790127 4.535343 5.275969 31 H 5.390934 4.846521 3.717022 3.109492 3.888128 32 H 6.780142 5.972423 4.753066 4.478727 5.495886 33 H 7.195345 6.076543 5.103319 5.531417 6.734781 34 H 6.213120 5.007390 4.335725 5.156696 6.332868 35 H 7.777241 6.807430 6.262920 6.843654 7.807032 36 H 6.279229 5.480657 5.110628 5.645989 6.423724 37 H 7.335982 6.546563 5.852996 6.079895 6.917199 38 H 4.120743 2.789224 2.865876 4.259658 5.236874 39 H 4.176633 2.919043 2.783750 4.021682 5.015082 40 H 5.370521 3.982866 3.492819 4.694121 5.919866 6 7 8 9 10 6 C 0.000000 7 O 1.368071 0.000000 8 C 4.385469 5.752383 0.000000 9 C 5.181025 6.495458 1.557280 0.000000 10 C 5.100402 6.416132 1.565479 2.547776 0.000000 11 C 5.238137 6.435656 2.657146 3.142398 1.531820 12 C 5.350199 6.567286 2.653098 1.556178 3.991180 13 C 5.702913 6.760621 3.827420 2.544120 4.996619 14 C 6.693008 7.914637 3.574004 2.564290 4.805168 15 C 7.253414 8.347289 4.829355 3.952440 6.195699 16 C 5.160940 6.499079 1.545158 2.525629 2.481971 17 H 2.157530 2.696337 4.730083 5.895880 5.441246 18 H 3.383708 4.553065 2.789279 4.151816 3.562540 19 H 3.380911 4.490834 2.786018 2.692472 3.383864 20 H 2.144823 2.574659 4.739326 4.991752 5.338129 21 H 1.914047 0.966156 6.164513 7.043500 6.832000 22 H 6.215481 7.547030 2.157248 1.098810 2.690579 23 H 5.126631 6.372414 2.173785 1.093983 2.754909 24 H 6.151520 7.483085 2.164665 2.769307 1.098890 25 H 4.986011 6.249280 2.163695 3.483319 1.097575 26 H 6.057384 7.193807 3.576240 4.120912 2.164084 27 H 4.425866 5.530850 2.950596 3.553726 2.188285 28 H 5.731320 6.918433 2.969022 2.873101 2.195260 29 H 4.596514 5.778342 2.650922 2.167467 4.175893 30 H 6.144641 7.090816 4.698723 3.512951 5.982283 31 H 4.992245 5.969810 3.844368 2.787446 4.924409 32 H 6.581341 7.655158 4.286941 2.800247 5.216345 33 H 7.490683 8.724931 4.102307 2.846145 5.090753 34 H 6.800129 8.074775 3.313416 2.696487 4.453602 35 H 8.240886 9.349940 5.567236 4.731709 6.842929 36 H 6.718135 7.748065 4.805466 4.225196 6.282600 37 H 7.510159 8.520653 5.437616 4.377621 6.801332 38 H 5.187749 6.475125 2.198735 3.490947 2.663253 39 H 5.085339 6.364493 2.206041 2.862215 3.467660 40 H 6.209884 7.559407 2.176135 2.688667 2.748143 11 12 13 14 15 11 C 0.000000 12 C 4.629906 0.000000 13 C 5.226460 1.537862 0.000000 14 C 5.665109 1.545427 2.544159 0.000000 15 C 7.080400 2.595663 3.152828 1.532779 0.000000 16 C 3.923158 3.127076 4.598553 3.445536 4.530388 17 H 6.054380 6.048889 6.830197 7.073904 7.533081 18 H 4.643181 4.533372 5.714343 5.305607 6.024128 19 H 3.055336 3.266904 3.276783 4.783021 5.781723 20 H 4.957516 5.180597 4.987531 6.702335 7.349704 21 H 6.997074 7.092636 7.422875 8.349042 8.719262 22 H 3.352442 2.180052 3.145730 2.554606 4.080524 23 H 2.766049 2.172891 2.495349 3.372751 4.690651 24 H 2.152636 4.217615 5.295636 4.713640 6.173734 25 H 2.149420 4.796030 5.887085 5.575103 6.877684 26 H 1.095088 5.647956 6.262907 6.575169 8.030874 27 H 1.093565 4.872002 5.329597 6.102773 7.410546 28 H 1.094659 4.322317 4.685829 5.341738 6.779003 29 H 4.928872 1.098949 2.139449 2.152764 2.754989 30 H 6.288368 2.197632 1.094138 2.790323 2.822330 31 H 4.922526 2.183366 1.094571 3.500344 4.120582 32 H 5.295034 2.183831 1.097315 2.830216 3.587273 33 H 5.794179 2.163131 2.740861 1.099719 2.164505 34 H 5.546577 2.167260 3.480909 1.095597 2.148574 35 H 7.815067 3.536486 4.142741 2.178748 1.095072 36 H 7.251971 2.848148 3.538038 2.181967 1.096317 37 H 7.504194 2.909656 2.893849 2.194513 1.094224 38 H 4.150303 4.178263 5.618794 4.513379 5.513031 39 H 4.813243 2.883351 4.375344 3.060050 3.834547 40 H 4.184325 3.345623 4.825799 3.266213 4.460316 16 17 18 19 20 16 C 0.000000 17 H 4.878773 0.000000 18 H 2.527248 2.438698 0.000000 19 H 4.232112 4.941798 4.299470 0.000000 20 H 5.951673 4.289756 4.943593 2.454819 0.000000 21 H 6.719191 2.306753 4.529202 5.260735 3.517848 22 H 2.732098 6.790906 4.825395 3.662552 6.035395 23 H 3.470642 6.198530 4.745082 2.078444 4.514404 24 H 2.617056 6.371451 4.283175 4.245818 6.359210 25 H 2.661998 4.988146 3.143005 4.006488 5.581882 26 H 4.643827 6.750399 5.345152 4.094662 5.824481 27 H 4.325670 5.454342 4.465232 2.564114 4.061978 28 H 4.312974 6.765964 5.350179 2.946819 5.100232 29 H 2.961459 5.147110 3.821776 3.242019 4.741790 30 H 5.274338 7.213116 6.260193 4.140456 5.487363 31 H 4.876406 6.392331 5.585281 2.504817 4.007646 32 H 5.106216 7.764959 6.510083 3.769570 5.683667 33 H 4.121527 8.010585 6.184547 5.174756 7.272778 34 H 2.764508 6.883952 4.870403 5.137153 7.085704 35 H 5.052950 8.360582 6.720828 6.781972 8.418759 36 H 4.384356 6.817962 5.481815 5.772603 7.060381 37 H 5.382556 8.033266 6.738817 5.894691 7.349045 38 H 1.094537 4.540547 2.108218 4.803352 6.270460 39 H 1.093753 4.694428 2.524448 4.485314 5.988200 40 H 1.094525 5.965509 3.583677 4.888487 6.839166 21 22 23 24 25 21 H 0.000000 22 H 8.070160 0.000000 23 H 7.036191 1.739138 0.000000 24 H 7.879800 2.456029 3.113187 0.000000 25 H 6.537281 3.680360 3.762039 1.754883 0.000000 26 H 7.712620 4.145839 3.775151 2.469079 2.458794 27 H 6.131821 4.041660 3.062492 3.077899 2.523156 28 H 7.570835 2.977273 2.233031 2.525975 3.079817 29 H 6.225030 2.986004 2.804304 4.584397 4.782837 30 H 7.715446 4.074778 3.578393 6.276952 6.819268 31 H 6.710393 3.601825 2.412220 5.416485 5.766498 32 H 8.359021 3.079619 2.567874 5.355857 6.212521 33 H 9.223490 2.499454 3.464814 4.836333 5.975914 34 H 8.418303 2.502819 3.699461 4.238400 5.099595 35 H 9.675790 4.652999 5.530495 6.674729 7.499456 36 H 8.031927 4.548719 5.013990 6.391590 6.828647 37 H 8.965721 4.580113 4.908140 6.839962 7.558472 38 H 6.570588 3.688213 4.324127 2.855792 2.376988 39 H 6.534069 3.217801 3.866984 3.668051 3.651291 40 H 7.805724 2.438830 3.680127 2.421423 3.076950 26 27 28 29 30 26 H 0.000000 27 H 1.765358 0.000000 28 H 1.761549 1.770052 0.000000 29 H 5.975938 4.995070 4.827502 0.000000 30 H 7.336326 6.344724 5.776567 2.506977 0.000000 31 H 5.980711 4.819967 4.414982 2.474816 1.763049 32 H 6.247984 5.536313 4.566682 3.063951 1.769137 33 H 6.631343 6.349220 5.300491 3.054564 3.060553 34 H 6.370424 6.073430 5.383773 2.546006 3.823737 35 H 8.702443 8.242395 7.514407 3.754963 3.814752 36 H 8.231152 7.469322 7.091516 2.561521 3.152463 37 H 8.490928 7.767693 7.087396 3.143699 2.252500 38 H 4.705896 4.485704 4.770300 3.890700 6.291242 39 H 5.625037 5.090290 5.120354 2.448948 4.849358 40 H 4.785932 4.815239 4.434761 3.479514 5.514151 31 32 33 34 35 31 H 0.000000 32 H 1.770507 0.000000 33 H 3.764376 2.577875 0.000000 34 H 4.323276 3.775317 1.750853 0.000000 35 H 5.156602 4.413587 2.516428 2.458957 0.000000 36 H 4.325228 4.224604 3.083341 2.532299 1.767831 37 H 3.857537 3.257383 2.526399 3.076535 1.763016 38 H 5.797199 6.154501 5.195377 3.765512 5.984061 39 H 4.732050 5.036730 3.950316 2.417922 4.372877 40 H 5.278183 5.137330 3.728749 2.403278 4.796010 36 37 38 39 40 36 H 0.000000 37 H 1.767117 0.000000 38 H 5.257259 6.398033 0.000000 39 H 3.495876 4.725387 1.768215 0.000000 40 H 4.523971 5.366871 1.757691 1.771927 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.797846 -0.658381 1.257809 2 6 0 -1.606993 0.058513 1.383737 3 6 0 -0.805491 0.376498 0.277297 4 6 0 -1.270015 -0.066850 -0.975563 5 6 0 -2.454042 -0.783522 -1.121537 6 6 0 -3.228921 -1.085305 0.001032 7 8 0 -4.382425 -1.795008 -0.192275 8 6 0 0.481407 1.215455 0.416139 9 6 0 1.586177 0.739169 -0.572677 10 6 0 0.159852 2.723758 0.147161 11 6 0 -0.357650 3.116290 -1.240132 12 6 0 2.093127 -0.723141 -0.410380 13 6 0 2.179025 -1.421559 -1.777805 14 6 0 3.448787 -0.774698 0.329805 15 6 0 3.902500 -2.176595 0.751993 16 6 0 1.035218 1.152295 1.857255 17 1 0 -3.387728 -0.886826 2.143536 18 1 0 -1.309851 0.367848 2.379055 19 1 0 -0.696956 0.146053 -1.870723 20 1 0 -2.788961 -1.118078 -2.097927 21 1 0 -4.812885 -1.932787 0.661645 22 1 0 2.435589 1.428954 -0.472290 23 1 0 1.228752 0.878684 -1.597168 24 1 0 1.073643 3.296704 0.357583 25 1 0 -0.576603 3.040609 0.896767 26 1 0 -0.547291 4.194289 -1.274368 27 1 0 -1.295498 2.608996 -1.482984 28 1 0 0.363421 2.890730 -2.032254 29 1 0 1.359624 -1.275807 0.193128 30 1 0 2.516491 -2.458672 -1.690333 31 1 0 1.202188 -1.437244 -2.271394 32 1 0 2.880135 -0.898006 -2.439951 33 1 0 4.215779 -0.318247 -0.312658 34 1 0 3.393765 -0.143012 1.223269 35 1 0 4.838564 -2.130465 1.318419 36 1 0 3.152912 -2.658260 1.390763 37 1 0 4.074424 -2.832290 -0.106979 38 1 0 0.361921 1.637917 2.570595 39 1 0 1.196140 0.124665 2.195451 40 1 0 1.991029 1.682757 1.912210 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6588104 0.3266992 0.2783643 Standard basis: 6-31G(d,p) (6D, 7F) There are 360 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. 360 basis functions, 616 primitive gaussians, 360 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1146.3104677522 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 360 RedAO= T NBF= 360 NBsUse= 360 1.00D-06 NBFU= 360 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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(RB+HF-LYP) = -661.314242475 A.U. after 7 cycles Convg = 0.3538D-08 -V/T = 2.0099 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000473 -0.000003533 -0.000002892 2 6 0.000002864 0.000001373 -0.000022704 3 6 0.000002015 0.000000548 0.000010079 4 6 0.000001310 -0.000000004 0.000017342 5 6 0.000000239 -0.000000137 -0.000003280 6 6 -0.000002130 0.000011440 -0.000005423 7 8 -0.000000507 -0.000005554 -0.000003698 8 6 -0.000006557 0.000003929 -0.000001848 9 6 0.000000396 0.000009232 -0.000008181 10 6 -0.000013914 -0.000002243 -0.000001115 11 6 -0.000005542 -0.000005458 -0.000006094 12 6 -0.000003250 0.000004800 0.000011653 13 6 0.000002168 0.000007663 -0.000000400 14 6 -0.000005634 -0.000009162 0.000001692 15 6 0.000004462 -0.000002727 0.000001530 16 6 -0.000000556 -0.000010418 0.000011320 17 1 -0.000000350 0.000002144 -0.000002080 18 1 -0.000000511 0.000001455 0.000000555 19 1 -0.000000891 -0.000000443 -0.000003271 20 1 -0.000001315 0.000000648 -0.000004664 21 1 -0.000000375 0.000001833 -0.000005704 22 1 0.000012156 -0.000000601 0.000005095 23 1 -0.000003941 -0.000007548 -0.000003966 24 1 0.000016065 0.000004786 0.000009075 25 1 -0.000006333 0.000019480 0.000000077 26 1 -0.000003933 -0.000001774 -0.000001808 27 1 0.000002819 0.000003911 0.000004361 28 1 -0.000003230 0.000008341 -0.000002395 29 1 0.000008678 -0.000009029 -0.000010166 30 1 0.000000825 0.000000920 0.000001946 31 1 -0.000001170 -0.000004552 0.000000610 32 1 0.000001945 -0.000004274 -0.000001844 33 1 -0.000004149 0.000001766 -0.000000370 34 1 -0.000000765 -0.000006249 0.000004048 35 1 0.000006632 -0.000002905 0.000003923 36 1 -0.000001299 -0.000000829 0.000001058 37 1 0.000003107 -0.000010260 0.000000532 38 1 0.000002214 0.000003227 0.000001173 39 1 -0.000002524 -0.000001576 0.000000424 40 1 0.000001456 0.000001777 0.000005411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022704 RMS 0.000005931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014926 RMS 0.000003677 Search for a local minimum. Step number 16 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 8 12 14 15 16 13 Trust test=-2.92D-01 RLast= 4.32D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00130 0.00269 0.00318 0.00367 0.00384 Eigenvalues --- 0.00413 0.00429 0.00514 0.00804 0.01572 Eigenvalues --- 0.02110 0.02156 0.02175 0.02186 0.02196 Eigenvalues --- 0.02198 0.02208 0.02221 0.02230 0.03206 Eigenvalues --- 0.03425 0.03565 0.03794 0.04562 0.04714 Eigenvalues --- 0.04739 0.04912 0.04982 0.05270 0.05379 Eigenvalues --- 0.05410 0.05428 0.05527 0.05560 0.05587 Eigenvalues --- 0.05668 0.05905 0.06913 0.07341 0.08753 Eigenvalues --- 0.09050 0.09282 0.12496 0.12742 0.13094 Eigenvalues --- 0.14946 0.15388 0.15798 0.15964 0.15981 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16012 0.16044 0.16076 Eigenvalues --- 0.16152 0.16289 0.16445 0.17057 0.17408 Eigenvalues --- 0.19132 0.21922 0.22135 0.22416 0.23634 Eigenvalues --- 0.23971 0.25013 0.25135 0.28192 0.28468 Eigenvalues --- 0.28868 0.29172 0.29672 0.29777 0.30464 Eigenvalues --- 0.30946 0.32792 0.33490 0.33817 0.33869 Eigenvalues --- 0.33911 0.33930 0.34088 0.34170 0.34273 Eigenvalues --- 0.34380 0.34419 0.34429 0.34435 0.34443 Eigenvalues --- 0.34470 0.34495 0.34631 0.34681 0.34717 Eigenvalues --- 0.34992 0.35138 0.35293 0.35525 0.36559 Eigenvalues --- 0.37772 0.42728 0.43061 0.44477 0.46410 Eigenvalues --- 0.46791 0.47938 0.48907 0.548851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22973775D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00579028 RMS(Int)= 0.00000941 Iteration 2 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63746 0.00000 0.00000 -0.00006 -0.00006 2.63739 R2 2.63722 0.00000 0.00000 0.00004 0.00004 2.63726 R3 2.05682 0.00000 0.00000 0.00000 0.00000 2.05681 R4 2.65083 0.00000 0.00000 0.00007 0.00007 2.65090 R5 2.04810 0.00000 0.00000 0.00003 0.00003 2.04813 R6 2.66042 0.00000 0.00000 -0.00007 -0.00007 2.66035 R7 2.91486 0.00000 0.00000 0.00008 0.00008 2.91494 R8 2.62994 0.00000 0.00000 0.00006 0.00006 2.63001 R9 2.04845 0.00000 0.00000 -0.00001 -0.00001 2.04844 R10 2.63999 0.00000 0.00000 -0.00006 -0.00006 2.63993 R11 2.05054 0.00000 0.00000 0.00000 0.00000 2.05053 R12 2.58528 0.00001 0.00000 0.00002 0.00002 2.58530 R13 1.82577 0.00000 0.00000 -0.00001 -0.00001 1.82576 R14 2.94283 0.00000 0.00000 0.00000 0.00000 2.94283 R15 2.95833 0.00000 0.00000 -0.00004 -0.00004 2.95828 R16 2.91993 0.00000 0.00000 0.00006 0.00006 2.91999 R17 2.94075 0.00000 0.00000 -0.00008 -0.00008 2.94067 R18 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 R19 2.06733 0.00000 0.00000 0.00001 0.00001 2.06734 R20 2.89472 0.00000 0.00000 -0.00002 -0.00002 2.89470 R21 2.07660 0.00000 0.00000 0.00002 0.00002 2.07662 R22 2.07412 0.00000 0.00000 -0.00001 -0.00001 2.07410 R23 2.06942 0.00000 0.00000 -0.00001 -0.00001 2.06941 R24 2.06654 0.00000 0.00000 0.00003 0.00003 2.06657 R25 2.06861 0.00000 0.00000 -0.00001 -0.00001 2.06860 R26 2.90614 0.00000 0.00000 0.00005 0.00005 2.90619 R27 2.92043 0.00000 0.00000 0.00005 0.00005 2.92049 R28 2.07671 0.00000 0.00000 0.00000 0.00000 2.07672 R29 2.06762 0.00000 0.00000 -0.00001 -0.00001 2.06761 R30 2.06844 0.00000 0.00000 0.00002 0.00002 2.06846 R31 2.07363 0.00000 0.00000 0.00000 0.00000 2.07362 R32 2.89653 0.00000 0.00000 0.00001 0.00001 2.89654 R33 2.07817 0.00000 0.00000 0.00001 0.00001 2.07817 R34 2.07038 0.00000 0.00000 -0.00014 -0.00014 2.07024 R35 2.06939 0.00000 0.00000 0.00000 0.00000 2.06939 R36 2.07174 0.00000 0.00000 -0.00001 -0.00001 2.07173 R37 2.06778 0.00000 0.00000 -0.00001 -0.00001 2.06777 R38 2.06838 0.00000 0.00000 -0.00002 -0.00002 2.06835 R39 2.06689 0.00000 0.00000 -0.00001 -0.00001 2.06688 R40 2.06835 0.00000 0.00000 0.00000 0.00000 2.06836 A1 2.09665 0.00000 0.00000 -0.00004 -0.00004 2.09661 A2 2.09071 0.00000 0.00000 0.00001 0.00001 2.09073 A3 2.09582 0.00000 0.00000 0.00002 0.00002 2.09585 A4 2.13269 0.00000 0.00000 0.00006 0.00006 2.13275 A5 2.05262 0.00000 0.00000 0.00003 0.00003 2.05264 A6 2.09787 0.00000 0.00000 -0.00008 -0.00008 2.09779 A7 2.02864 0.00000 0.00000 -0.00003 -0.00003 2.02861 A8 2.12822 0.00000 0.00000 -0.00055 -0.00055 2.12766 A9 2.12548 0.00000 0.00000 0.00055 0.00055 2.12603 A10 2.13676 0.00000 0.00000 -0.00001 -0.00001 2.13675 A11 2.09279 0.00000 0.00000 0.00008 0.00008 2.09287 A12 2.05363 0.00000 0.00000 -0.00007 -0.00007 2.05356 A13 2.09307 0.00000 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0.00000 0.00000 -0.00316 -0.00316 -1.07696 D72 -1.01252 0.00000 0.00000 -0.00327 -0.00327 -1.01580 D73 -3.09465 0.00000 0.00000 -0.00343 -0.00343 -3.09808 D74 1.06608 0.00000 0.00000 -0.00322 -0.00322 1.06286 D75 0.99349 0.00000 0.00000 -0.00307 -0.00307 0.99042 D76 -1.08864 -0.00001 0.00000 -0.00323 -0.00323 -1.09187 D77 3.07210 -0.00001 0.00000 -0.00302 -0.00302 3.06908 D78 -3.12382 0.00000 0.00000 -0.00116 -0.00116 -3.12498 D79 -1.02961 0.00000 0.00000 -0.00112 -0.00112 -1.03073 D80 1.05906 0.00000 0.00000 -0.00115 -0.00115 1.05791 D81 0.98607 0.00000 0.00000 -0.00104 -0.00104 0.98503 D82 3.08028 0.00000 0.00000 -0.00100 -0.00100 3.07928 D83 -1.11423 0.00000 0.00000 -0.00103 -0.00103 -1.11525 D84 -1.06744 0.00000 0.00000 -0.00126 -0.00126 -1.06870 D85 1.02677 0.00000 0.00000 -0.00123 -0.00123 1.02555 D86 3.11545 0.00000 0.00000 -0.00125 -0.00125 3.11419 D87 2.96169 0.00000 0.00000 -0.00021 -0.00021 2.96148 D88 -1.17434 0.00000 0.00000 -0.00026 -0.00026 -1.17461 D89 0.82992 0.00000 0.00000 -0.00025 -0.00025 0.82968 D90 -1.15721 0.00000 0.00000 -0.00071 -0.00071 -1.15792 D91 0.98994 0.00000 0.00000 -0.00076 -0.00076 0.98918 D92 2.99421 0.00000 0.00000 -0.00075 -0.00075 2.99346 D93 0.89089 0.00000 0.00000 -0.00051 -0.00051 0.89037 D94 3.03804 0.00000 0.00000 -0.00056 -0.00056 3.03747 D95 -1.24088 0.00000 0.00000 -0.00055 -0.00055 -1.24143 D96 -3.08548 0.00000 0.00000 -0.00152 -0.00152 -3.08699 D97 -0.99860 0.00000 0.00000 -0.00155 -0.00155 -1.00015 D98 1.10371 0.00000 0.00000 -0.00150 -0.00150 1.10221 D99 1.05960 0.00000 0.00000 -0.00144 -0.00144 1.05816 D100 -3.13671 0.00000 0.00000 -0.00147 -0.00147 -3.13818 D101 -1.03440 0.00000 0.00000 -0.00143 -0.00143 -1.03583 D102 -0.94818 0.00000 0.00000 -0.00134 -0.00134 -0.94951 D103 1.13870 0.00000 0.00000 -0.00136 -0.00136 1.13734 D104 -3.04217 0.00000 0.00000 -0.00132 -0.00132 -3.04349 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.027633 0.001800 NO RMS Displacement 0.005790 0.001200 NO Predicted change in Energy=-6.148713D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013026 -0.020395 -0.023909 2 6 0 -0.010907 1.375245 -0.019208 3 6 0 1.177232 2.120858 -0.004411 4 6 0 2.375495 1.381936 0.002872 5 6 0 2.394138 -0.009673 -0.000742 6 6 0 1.192903 -0.722727 -0.013819 7 8 0 1.262188 -2.089052 -0.012933 8 6 0 1.172926 3.662553 -0.054587 9 6 0 2.327754 4.268156 0.796730 10 6 0 1.316309 4.142205 -1.537836 11 6 0 2.596674 3.775797 -2.294700 12 6 0 2.314386 3.961465 2.322285 13 6 0 3.717547 3.558002 2.805463 14 6 0 1.764942 5.154657 3.136432 15 6 0 1.483902 4.855539 4.613243 16 6 0 -0.173491 4.232397 0.445472 17 1 0 -0.958417 -0.559682 -0.031753 18 1 0 -0.970532 1.878989 -0.025095 19 1 0 3.328720 1.897944 0.013997 20 1 0 3.331144 -0.556803 0.009390 21 1 0 0.365499 -2.448685 -0.020840 22 1 0 2.309389 5.356614 0.647370 23 1 0 3.284503 3.942017 0.378312 24 1 0 1.205108 5.235456 -1.541601 25 1 0 0.456675 3.747572 -2.094566 26 1 0 2.547721 4.164280 -3.317390 27 1 0 2.734873 2.692945 -2.359877 28 1 0 3.491068 4.203109 -1.830225 29 1 0 1.650193 3.102958 2.494056 30 1 0 3.733188 3.320312 3.873353 31 1 0 4.077026 2.673849 2.269592 32 1 0 4.437158 4.368517 2.634220 33 1 0 2.477893 5.988441 3.059663 34 1 0 0.839058 5.510376 2.671268 35 1 0 1.046727 5.726807 5.112194 36 1 0 0.777153 4.024261 4.719924 37 1 0 2.392311 4.588776 5.161827 38 1 0 -0.996446 3.975487 -0.228862 39 1 0 -0.433089 3.868523 1.443713 40 1 0 -0.124292 5.325174 0.482982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395649 0.000000 3 C 2.449909 1.402794 0.000000 4 C 2.769888 2.386513 1.407797 0.000000 5 C 2.407300 2.775352 2.453576 1.391739 0.000000 6 C 1.395578 2.418817 2.843644 2.414210 1.396991 7 O 2.430152 3.690822 4.210776 3.645197 2.367547 8 C 3.869306 2.575751 1.542518 2.578893 3.870337 9 C 4.954227 3.808415 2.564453 2.993786 4.352033 10 C 4.624537 3.424004 2.540980 3.333877 4.556585 11 C 5.135961 4.211887 3.162129 3.325406 4.430920 12 C 5.174619 4.192626 3.177180 3.469493 4.601386 13 C 5.893000 5.161837 4.051417 3.793532 4.728055 14 C 6.319026 5.234086 4.406159 4.942205 6.075200 15 C 6.893381 5.983854 5.375431 5.840923 6.766660 16 C 4.281624 2.899255 2.546654 3.849461 4.978653 17 H 1.088419 2.154501 3.427395 3.858244 3.397513 18 H 2.127081 1.083823 2.161439 3.382859 3.858580 19 H 3.853405 3.380447 2.163084 1.083987 2.124303 20 H 3.387081 3.860431 3.436480 2.161485 1.085096 21 H 2.457618 3.842411 4.641110 4.326003 3.172469 22 H 5.895460 4.656114 3.489515 4.027135 5.405948 23 H 5.170704 4.195958 2.811350 2.742492 4.068450 24 H 5.604570 4.324073 3.473392 4.313330 5.594588 25 H 4.325022 3.186484 2.744841 3.698290 4.717495 26 H 5.908972 5.020289 4.126699 4.335348 5.333444 27 H 4.513303 3.841142 2.881276 2.725890 3.603576 28 H 5.777493 4.851847 3.608767 3.544540 4.722054 29 H 4.343015 3.472858 2.725904 3.113515 4.057825 30 H 6.354769 5.740519 4.796734 4.536657 5.281142 31 H 5.408108 4.861705 3.726352 3.114847 3.897155 32 H 6.792079 5.982110 4.758305 4.482646 5.503227 33 H 7.198555 6.079075 5.102790 5.529407 6.734275 34 H 6.211236 5.006038 4.331565 5.150242 6.326837 35 H 7.780294 6.810725 6.260955 6.837303 7.801592 36 H 6.283913 5.486136 5.109045 5.638010 6.416537 37 H 7.343158 6.553271 5.852953 6.074449 6.913600 38 H 4.120217 2.788638 2.866165 4.260304 5.237328 39 H 4.177804 2.921440 2.782899 4.018367 5.011992 40 H 5.370701 3.983340 3.492730 4.693460 5.919213 6 7 8 9 10 6 C 0.000000 7 O 1.368081 0.000000 8 C 4.385516 5.752449 0.000000 9 C 5.182064 6.496544 1.557281 0.000000 10 C 5.099551 6.415359 1.565456 2.547368 0.000000 11 C 5.235428 6.433022 2.656688 3.141922 1.531807 12 C 5.353201 6.570322 2.653639 1.556134 3.991160 13 C 5.713740 6.772102 3.829610 2.543787 4.997147 14 C 6.692903 7.914707 3.572038 2.564536 4.803655 15 C 7.253375 8.347336 4.827894 3.952578 6.194570 16 C 5.160546 6.498618 1.545192 2.526042 2.482166 17 H 2.157564 2.696370 4.729738 5.898587 5.436029 18 H 3.383712 4.553080 2.788617 4.154781 3.555302 19 H 3.380888 4.490815 2.786754 2.689333 3.390382 20 H 2.144794 2.574658 4.739722 4.990684 5.341736 21 H 1.914048 0.966152 6.164439 7.045198 6.829726 22 H 6.216277 7.547886 2.157344 1.098812 2.690004 23 H 5.127221 6.373118 2.173536 1.093988 2.754176 24 H 6.150952 7.482547 2.164779 2.768356 1.098898 25 H 4.985491 6.248859 2.163737 3.483036 1.097568 26 H 6.052434 7.188616 3.575986 4.121306 2.164181 27 H 4.421365 5.526703 2.948590 3.551226 2.188249 28 H 5.731034 6.918218 2.969659 2.873748 2.195171 29 H 4.597219 5.778626 2.652642 2.167415 4.177040 30 H 6.157054 7.104244 4.701147 3.512728 5.983124 31 H 5.006882 5.984853 3.848785 2.787668 4.926879 32 H 6.592274 7.667337 4.287573 2.799291 5.215071 33 H 7.492480 8.727238 4.100151 2.846539 5.088699 34 H 6.796064 8.070644 3.310016 2.696891 4.451541 35 H 8.239774 9.348851 5.565312 4.732011 6.841530 36 H 6.716775 7.746469 4.804521 4.225552 6.282050 37 H 7.512520 8.523422 5.436521 4.377332 6.800198 38 H 5.187746 6.475082 2.198744 3.491103 2.662713 39 H 5.084076 6.363057 2.206039 2.863659 3.467697 40 H 6.209584 7.559035 2.176250 2.688542 2.749264 11 12 13 14 15 11 C 0.000000 12 C 4.629331 0.000000 13 C 5.226419 1.537889 0.000000 14 C 5.664823 1.545455 2.543917 0.000000 15 C 7.079815 2.595682 3.152910 1.532784 0.000000 16 C 3.923116 3.128157 4.600494 3.442289 4.528308 17 H 6.046154 6.057517 6.846149 7.078683 7.540924 18 H 4.633999 4.542862 5.727934 5.311127 6.033099 19 H 3.064687 3.258096 3.270973 4.775058 5.770944 20 H 4.961825 5.176681 4.989885 6.697175 7.341745 21 H 6.992336 7.097776 7.436700 8.350905 8.722227 22 H 3.352206 2.179864 3.142496 2.555902 4.081746 23 H 2.765091 2.172679 2.495207 3.374431 4.691623 24 H 2.152722 4.217009 5.293692 4.712105 6.172858 25 H 2.149522 4.796396 5.888931 5.572682 6.875863 26 H 1.095085 5.648143 6.263019 6.576124 8.031469 27 H 1.093580 4.869147 5.328669 6.100017 7.407169 28 H 1.094656 4.322766 4.685836 5.343467 6.780314 29 H 4.927547 1.098951 2.139624 2.152971 2.755022 30 H 6.288402 2.197700 1.094134 2.789600 2.821994 31 H 4.923261 2.183491 1.094582 3.500222 4.120287 32 H 5.294615 2.183839 1.097314 2.830366 3.588237 33 H 5.794747 2.163120 2.740144 1.099722 2.164508 34 H 5.546063 2.167374 3.480729 1.095525 2.148465 35 H 7.814784 3.536522 4.142222 2.178721 1.095072 36 H 7.251023 2.848807 3.539558 2.181965 1.096312 37 H 7.503499 2.909053 2.893302 2.194548 1.094219 38 H 4.149466 4.179732 5.621669 4.510090 5.511135 39 H 4.812877 2.886026 4.379334 3.057904 3.833403 40 H 4.185659 3.345129 4.824577 3.261760 4.457118 16 17 18 19 20 16 C 0.000000 17 H 4.879331 0.000000 18 H 2.528880 2.438710 0.000000 19 H 4.230996 4.941818 4.299472 0.000000 20 H 5.950552 4.289759 4.943550 2.454753 0.000000 21 H 6.718989 2.306773 4.529211 5.260711 3.517838 22 H 2.733006 6.792814 4.827418 3.660956 6.034857 23 H 3.470815 6.199663 4.745961 2.076756 4.514162 24 H 2.618230 6.367426 4.277741 4.250717 6.362064 25 H 2.661571 4.980976 3.132289 4.014450 5.587204 26 H 4.644219 6.738267 5.332904 4.104190 5.828365 27 H 4.324174 5.444275 4.454633 2.572928 4.065689 28 H 4.313774 6.761405 5.344707 2.956568 5.105538 29 H 2.966168 5.157469 3.835677 3.228034 4.732125 30 H 5.276780 7.232936 6.276965 4.132959 5.488521 31 H 4.880921 6.411521 5.601360 2.499940 4.012726 32 H 5.105608 7.778611 6.520186 3.768015 5.689620 33 H 4.116737 8.015173 6.188292 5.170314 7.271342 34 H 2.759104 6.883521 4.871547 5.129247 7.078612 35 H 5.049801 8.366645 6.728060 6.771950 8.410763 36 H 4.383832 6.826651 5.492886 5.759988 7.049691 37 H 5.380925 8.044083 6.749506 5.883672 7.342071 38 H 1.094525 4.539610 2.106536 4.804397 6.271080 39 H 1.093745 4.697018 2.530710 4.480901 5.984166 40 H 1.094527 5.965925 3.584754 4.887653 6.838273 21 22 23 24 25 21 H 0.000000 22 H 8.071425 0.000000 23 H 7.037114 1.739059 0.000000 24 H 7.878051 2.454732 3.111741 0.000000 25 H 6.534697 3.679644 3.761588 1.754913 0.000000 26 H 7.704586 4.147022 3.774979 2.470517 2.457930 27 H 6.125470 4.039766 3.059404 3.078005 2.524444 28 H 7.568977 2.977485 2.233490 2.524808 3.079761 29 H 6.228634 2.987265 2.802028 4.586085 4.784920 30 H 7.732231 4.071940 3.578148 6.275404 6.821594 31 H 6.727694 3.599080 2.411075 5.416174 5.771109 32 H 8.372693 3.074299 2.568976 5.351188 6.212185 33 H 9.226960 2.499351 3.468156 4.833073 5.972678 34 H 8.415365 2.506328 3.701027 4.237670 5.095770 35 H 9.677334 4.654677 5.531976 6.673793 7.496861 36 H 8.033886 4.550671 5.014295 6.391935 6.827630 37 H 8.971837 4.580041 4.908800 6.838392 7.557086 38 H 6.570247 3.688339 4.323923 2.856160 2.375785 39 H 6.533741 3.220211 3.867941 3.669372 3.650442 40 H 7.805551 2.439429 3.680213 2.423694 3.077354 26 27 28 29 30 26 H 0.000000 27 H 1.765414 0.000000 28 H 1.761553 1.770016 0.000000 29 H 5.975355 4.990521 4.826858 0.000000 30 H 7.336511 6.343767 5.776569 2.507703 0.000000 31 H 5.981182 4.820137 4.414803 2.474680 1.763005 32 H 6.247668 5.535912 4.566588 3.064059 1.769112 33 H 6.633193 6.348050 5.303295 3.054670 3.058883 34 H 6.371463 6.069964 5.385680 2.546568 3.823268 35 H 8.703584 8.239297 7.516226 3.755450 3.813531 36 H 8.231217 7.465162 7.092374 2.562320 3.154421 37 H 8.491259 7.764506 7.088357 3.142515 2.251026 38 H 4.704867 4.484293 4.770111 3.896189 6.294987 39 H 5.625016 5.087756 5.121486 2.455478 4.854024 40 H 4.788545 4.815112 4.436303 3.483024 5.513097 31 32 33 34 35 31 H 0.000000 32 H 1.770466 0.000000 33 H 3.764034 2.577571 0.000000 34 H 4.323387 3.775121 1.750765 0.000000 35 H 5.155934 4.413652 2.515865 2.459287 0.000000 36 H 4.326303 4.226619 3.083340 2.531672 1.767827 37 H 3.856194 3.258636 2.526951 3.076496 1.763001 38 H 5.803160 6.154329 5.190127 3.759750 5.980683 39 H 4.738192 5.038512 3.947044 2.412660 4.370450 40 H 5.279449 5.133210 3.721636 2.398112 4.791889 36 37 38 39 40 36 H 0.000000 37 H 1.767114 0.000000 38 H 5.257235 6.396822 0.000000 39 H 3.496069 4.725042 1.768140 0.000000 40 H 4.522903 5.363503 1.757564 1.772058 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.802945 -0.650448 1.256494 2 6 0 -1.611988 0.066332 1.381724 3 6 0 -0.805941 0.375615 0.276074 4 6 0 -1.266276 -0.076047 -0.975319 5 6 0 -2.450391 -0.792780 -1.120592 6 6 0 -3.229651 -1.086018 0.001169 7 8 0 -4.382982 -1.796229 -0.191369 8 6 0 0.480717 1.215079 0.414535 9 6 0 1.586282 0.738918 -0.573453 10 6 0 0.158273 2.722805 0.143529 11 6 0 -0.360273 3.112239 -1.244233 12 6 0 2.095315 -0.722538 -0.410398 13 6 0 2.189658 -1.418525 -1.778537 14 6 0 3.447515 -0.772742 0.336239 15 6 0 3.901445 -2.174389 0.759040 16 6 0 1.033417 1.153711 1.856192 17 1 0 -3.396353 -0.872012 2.141612 18 1 0 -1.318300 0.382625 2.375897 19 1 0 -0.689950 0.130271 -1.869919 20 1 0 -2.781988 -1.133908 -2.095840 21 1 0 -4.816747 -1.927531 0.661895 22 1 0 2.434912 1.429777 -0.473812 23 1 0 1.228698 0.877132 -1.598070 24 1 0 1.071868 3.296653 0.352382 25 1 0 -0.577915 3.040481 0.893039 26 1 0 -0.553782 4.189509 -1.279649 27 1 0 -1.296183 2.601245 -1.486873 28 1 0 0.361843 2.888436 -2.035898 29 1 0 1.359758 -1.277453 0.188531 30 1 0 2.529838 -2.454759 -1.691212 31 1 0 1.215226 -1.436397 -2.276806 32 1 0 2.892258 -0.891799 -2.436573 33 1 0 4.216817 -0.314380 -0.302094 34 1 0 3.387406 -0.142205 1.230098 35 1 0 4.835517 -2.127487 1.328682 36 1 0 3.150268 -2.657350 1.394950 37 1 0 4.077101 -2.829338 -0.099738 38 1 0 0.360031 1.641079 2.568237 39 1 0 1.192988 0.126463 2.196161 40 1 0 1.989600 1.683505 1.911169 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6591909 0.3264647 0.2783109 Standard basis: 6-31G(d,p) (6D, 7F) There are 360 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. 360 basis functions, 616 primitive gaussians, 360 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1146.2683224387 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 360 RedAO= T NBF= 360 NBsUse= 360 1.00D-06 NBFU= 360 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -661.314242135 A.U. after 9 cycles Convg = 0.5247D-08 -V/T = 2.0099 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000660 0.000005730 -0.000002533 2 6 -0.000000552 0.000000147 -0.000000170 3 6 -0.000000466 0.000001061 -0.000001798 4 6 -0.000002271 0.000003465 0.000000841 5 6 -0.000001775 -0.000000145 -0.000003152 6 6 0.000000644 0.000000465 -0.000006335 7 8 -0.000000011 0.000001654 -0.000004855 8 6 -0.000002911 0.000002037 -0.000000456 9 6 0.000001821 -0.000005041 -0.000001048 10 6 0.000002937 0.000001681 -0.000002149 11 6 -0.000001940 0.000005383 -0.000001419 12 6 0.000000003 0.000001668 0.000000511 13 6 0.000000481 -0.000001765 0.000000027 14 6 -0.000002151 -0.000002695 0.000002345 15 6 0.000002627 -0.000004993 0.000002029 16 6 -0.000000093 -0.000001219 0.000006195 17 1 -0.000000451 0.000001119 -0.000002891 18 1 -0.000000039 0.000001549 0.000000564 19 1 0.000000025 0.000000835 -0.000001572 20 1 -0.000000485 0.000000994 -0.000005131 21 1 -0.000003388 -0.000000508 -0.000005738 22 1 -0.000002245 -0.000001448 0.000004260 23 1 -0.000000645 0.000000077 -0.000003957 24 1 -0.000000055 0.000001724 0.000002602 25 1 -0.000000423 0.000003504 0.000000460 26 1 -0.000001483 0.000004720 -0.000000333 27 1 -0.000001676 0.000004206 -0.000001671 28 1 -0.000000910 0.000003372 0.000001321 29 1 0.000001023 0.000000738 0.000000720 30 1 0.000001100 -0.000003272 0.000001876 31 1 0.000001850 -0.000002993 -0.000001877 32 1 0.000000048 -0.000003035 0.000000318 33 1 0.000001982 -0.000004182 0.000002976 34 1 0.000001310 -0.000001712 0.000003073 35 1 0.000001967 -0.000004179 0.000003642 36 1 0.000002332 -0.000004282 0.000001579 37 1 0.000003514 -0.000006082 0.000001318 38 1 0.000000805 0.000001631 0.000002779 39 1 -0.000000881 -0.000001099 0.000002646 40 1 0.000001041 0.000000891 0.000005007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006335 RMS 0.000002574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007931 RMS 0.000001504 Search for a local minimum. Step number 17 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 8 12 14 15 16 17 13 Trust test=-6.43D-01 RLast= 2.42D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.80560. Iteration 1 RMS(Cart)= 0.00417941 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000834 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63739 0.00000 0.00004 0.00000 0.00004 2.63744 R2 2.63726 0.00000 -0.00002 0.00000 -0.00002 2.63724 R3 2.05681 0.00000 0.00001 0.00000 0.00001 2.05682 R4 2.65090 0.00000 -0.00005 0.00000 -0.00005 2.65084 R5 2.04813 0.00000 -0.00002 0.00000 -0.00002 2.04811 R6 2.66035 0.00000 0.00005 0.00000 0.00005 2.66040 R7 2.91494 0.00000 -0.00008 0.00000 -0.00008 2.91486 R8 2.63001 0.00000 -0.00005 0.00000 -0.00005 2.62996 R9 2.04844 0.00000 0.00001 0.00000 0.00001 2.04845 R10 2.63993 0.00000 0.00006 0.00000 0.00006 2.63999 R11 2.05053 0.00000 0.00001 0.00000 0.00001 2.05054 R12 2.58530 0.00000 -0.00004 0.00000 -0.00004 2.58526 R13 1.82576 0.00000 0.00002 0.00000 0.00002 1.82578 R14 2.94283 0.00000 -0.00003 0.00000 -0.00003 2.94281 R15 2.95828 0.00001 0.00009 0.00000 0.00009 2.95837 R16 2.91999 0.00000 -0.00004 0.00000 -0.00004 2.91995 R17 2.94067 0.00000 0.00002 0.00000 0.00002 2.94069 R18 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 R19 2.06734 0.00000 -0.00001 0.00000 -0.00001 2.06733 R20 2.89470 0.00000 0.00002 0.00000 0.00002 2.89472 R21 2.07662 0.00000 -0.00001 0.00000 -0.00001 2.07661 R22 2.07410 0.00000 0.00001 0.00000 0.00001 2.07411 R23 2.06941 0.00000 0.00001 0.00000 0.00001 2.06942 R24 2.06657 0.00000 -0.00001 0.00000 -0.00001 2.06655 R25 2.06860 0.00000 0.00000 0.00000 0.00000 2.06860 R26 2.90619 0.00000 -0.00002 0.00000 -0.00002 2.90617 R27 2.92049 0.00000 -0.00003 0.00000 -0.00003 2.92045 R28 2.07672 0.00000 0.00000 0.00000 0.00000 2.07671 R29 2.06761 0.00000 0.00002 0.00000 0.00002 2.06763 R30 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 R31 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 R32 2.89654 0.00000 -0.00001 0.00000 -0.00001 2.89653 R33 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 R34 2.07024 0.00000 0.00009 0.00000 0.00009 2.07033 R35 2.06939 0.00000 0.00001 0.00000 0.00001 2.06939 R36 2.07173 0.00000 0.00001 0.00000 0.00001 2.07174 R37 2.06777 0.00000 0.00002 0.00000 0.00002 2.06779 R38 2.06835 0.00000 0.00002 0.00000 0.00002 2.06837 R39 2.06688 0.00000 0.00002 0.00000 0.00002 2.06690 R40 2.06836 0.00000 0.00000 0.00000 0.00000 2.06835 A1 2.09661 0.00000 0.00004 0.00000 0.00004 2.09665 A2 2.09073 0.00000 -0.00001 0.00000 -0.00001 2.09071 A3 2.09585 0.00000 -0.00003 0.00000 -0.00003 2.09582 A4 2.13275 0.00000 -0.00005 0.00000 -0.00005 2.13270 A5 2.05264 0.00000 -0.00002 0.00000 -0.00002 2.05262 A6 2.09779 0.00000 0.00007 0.00000 0.00007 2.09786 A7 2.02861 0.00000 0.00003 0.00000 0.00003 2.02864 A8 2.12766 0.00000 0.00037 0.00000 0.00037 2.12804 A9 2.12603 0.00000 -0.00038 0.00000 -0.00038 2.12565 A10 2.13675 0.00000 0.00000 0.00000 0.00000 2.13675 A11 2.09287 0.00000 -0.00006 0.00000 -0.00006 2.09282 A12 2.05356 0.00000 0.00005 0.00000 0.00005 2.05361 A13 2.09310 0.00000 -0.00001 0.00000 -0.00001 2.09309 A14 2.11264 0.00000 0.00001 0.00000 0.00001 2.11266 A15 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A16 2.07855 0.00000 -0.00002 0.00000 -0.00002 2.07854 A17 2.14883 0.00000 0.00002 0.00000 0.00002 2.14885 A18 2.05580 0.00000 -0.00001 0.00000 -0.00001 2.05579 A19 1.90154 0.00000 0.00002 0.00000 0.00002 1.90156 A20 1.94854 0.00000 -0.00039 0.00000 -0.00039 1.94815 A21 1.91431 0.00000 0.00031 0.00000 0.00031 1.91462 A22 1.93959 0.00000 0.00016 0.00000 0.00016 1.93976 A23 1.90804 0.00000 0.00031 0.00000 0.00031 1.90835 A24 1.90270 0.00000 -0.00033 0.00000 -0.00033 1.90237 A25 1.84777 0.00000 -0.00005 0.00000 -0.00005 1.84772 A26 2.04083 0.00000 -0.00048 0.00000 -0.00048 2.04035 A27 1.87394 0.00000 -0.00012 0.00000 -0.00012 1.87382 A28 1.90024 0.00000 0.00021 0.00000 0.00021 1.90045 A29 1.90534 0.00000 0.00009 0.00000 0.00009 1.90544 A30 1.90045 0.00000 0.00022 0.00000 0.00022 1.90066 A31 1.83168 0.00000 0.00013 0.00000 0.00013 1.83182 A32 2.06170 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0.00000 0.00219 0.00000 0.00219 -1.07478 D72 -1.01580 0.00000 0.00235 0.00000 0.00235 -1.01345 D73 -3.09808 0.00000 0.00245 0.00000 0.00245 -3.09563 D74 1.06286 0.00000 0.00231 0.00000 0.00231 1.06517 D75 0.99042 0.00000 0.00218 0.00000 0.00218 0.99260 D76 -1.09187 0.00000 0.00229 0.00000 0.00229 -1.08958 D77 3.06908 0.00000 0.00214 0.00000 0.00214 3.07122 D78 -3.12498 0.00000 0.00089 0.00000 0.00089 -3.12409 D79 -1.03073 0.00000 0.00089 0.00000 0.00089 -1.02984 D80 1.05791 0.00000 0.00091 0.00000 0.00091 1.05882 D81 0.98503 0.00000 0.00078 0.00000 0.00078 0.98582 D82 3.07928 0.00000 0.00078 0.00000 0.00078 3.08007 D83 -1.11525 0.00000 0.00080 0.00000 0.00080 -1.11446 D84 -1.06870 0.00000 0.00099 0.00000 0.00099 -1.06771 D85 1.02555 0.00000 0.00099 0.00000 0.00099 1.02654 D86 3.11419 0.00000 0.00101 0.00000 0.00101 3.11520 D87 2.96148 0.00000 0.00013 0.00000 0.00013 2.96161 D88 -1.17461 0.00000 0.00011 0.00000 0.00011 -1.17450 D89 0.82968 0.00000 0.00013 0.00000 0.00013 0.82980 D90 -1.15792 0.00000 0.00047 0.00000 0.00047 -1.15745 D91 0.98918 0.00000 0.00046 0.00000 0.00046 0.98964 D92 2.99346 0.00000 0.00047 0.00000 0.00047 2.99394 D93 0.89037 0.00000 0.00033 0.00000 0.00033 0.89070 D94 3.03747 0.00000 0.00031 0.00000 0.00031 3.03778 D95 -1.24143 0.00000 0.00033 0.00000 0.00033 -1.24110 D96 -3.08699 0.00000 0.00110 0.00000 0.00110 -3.08590 D97 -1.00015 0.00000 0.00112 0.00000 0.00112 -0.99903 D98 1.10221 0.00000 0.00108 0.00000 0.00108 1.10329 D99 1.05816 0.00000 0.00111 0.00000 0.00111 1.05926 D100 -3.13818 0.00000 0.00113 0.00000 0.00113 -3.13706 D101 -1.03583 0.00000 0.00109 0.00000 0.00109 -1.03474 D102 -0.94951 0.00000 0.00100 0.00000 0.00100 -0.94851 D103 1.13734 0.00000 0.00102 0.00000 0.00102 1.13836 D104 -3.04349 0.00000 0.00099 0.00000 0.00099 -3.04251 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.020471 0.001800 NO RMS Displacement 0.004180 0.001200 NO Predicted change in Energy=-7.559372D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011620 -0.020709 -0.017734 2 6 0 -0.010186 1.374955 -0.013834 3 6 0 1.177642 2.121105 -0.005041 4 6 0 2.376312 1.382759 -0.002552 5 6 0 2.395628 -0.008818 -0.005434 6 6 0 1.194664 -0.722471 -0.012751 7 8 0 1.264621 -2.088742 -0.011423 8 6 0 1.172958 3.662747 -0.055616 9 6 0 2.327062 4.268325 0.796673 10 6 0 1.316949 4.142531 -1.538811 11 6 0 2.598374 3.778389 -2.294999 12 6 0 2.311976 3.960935 2.322083 13 6 0 3.713347 3.552188 2.805982 14 6 0 1.766011 5.155634 3.136328 15 6 0 1.483389 4.856947 4.612920 16 6 0 -0.173639 4.232605 0.443879 17 1 0 -0.956773 -0.560469 -0.020920 18 1 0 -0.970087 1.878188 -0.015565 19 1 0 3.329300 1.899295 0.004237 20 1 0 3.332935 -0.555494 0.000870 21 1 0 0.368080 -2.448837 -0.015008 22 1 0 2.308367 5.356827 0.647682 23 1 0 3.284275 3.942601 0.379002 24 1 0 1.203879 5.235585 -1.542670 25 1 0 0.458405 3.746461 -2.096213 26 1 0 2.550196 4.168898 -3.316959 27 1 0 2.737279 2.695761 -2.362263 28 1 0 3.492056 4.205319 -1.828803 29 1 0 1.644642 3.104737 2.493190 30 1 0 3.727195 3.313123 3.873598 31 1 0 4.070289 2.667511 2.269285 32 1 0 4.435809 4.360514 2.636403 33 1 0 2.481663 5.987150 3.060128 34 1 0 0.841441 5.514393 2.670773 35 1 0 1.047760 5.729078 5.111723 36 1 0 0.774808 4.027155 4.719057 37 1 0 2.390897 4.588161 5.162026 38 1 0 -0.996464 3.975010 -0.230368 39 1 0 -0.433230 3.869445 1.442396 40 1 0 -0.124613 5.325410 0.480730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395671 0.000000 3 C 2.449872 1.402767 0.000000 4 C 2.769869 2.386538 1.407825 0.000000 5 C 2.407309 2.775399 2.453581 1.391714 0.000000 6 C 1.395570 2.418856 2.843638 2.414206 1.397022 7 O 2.430142 3.690845 4.210750 3.645169 2.367551 8 C 3.869433 2.575959 1.542478 2.578608 3.870120 9 C 4.952626 3.806736 2.564071 2.994607 4.352244 10 C 4.627239 3.427291 2.541264 3.331469 4.555051 11 C 5.141123 4.217202 3.163697 3.323201 4.430141 12 C 5.169849 4.187630 3.176034 3.472040 4.602529 13 C 5.883396 5.153291 4.047177 3.792354 4.724532 14 C 6.316851 5.231819 4.407124 4.945667 6.077717 15 C 6.889814 5.980125 5.376232 5.845500 6.770306 16 C 4.281357 2.898686 2.546747 3.850087 4.979225 17 H 1.088423 2.154517 3.427363 3.858228 3.397521 18 H 2.127081 1.083815 2.161449 3.382899 3.858618 19 H 3.853394 3.380448 2.163080 1.083993 2.124319 20 H 3.387092 3.860481 3.436496 2.161473 1.085099 21 H 2.457638 3.842457 4.641106 4.326001 3.172497 22 H 5.894321 4.654954 3.489195 4.027485 5.405953 23 H 5.169928 4.195307 2.811270 2.742767 4.068316 24 H 5.606380 4.326171 3.473468 4.311709 5.593489 25 H 4.328114 3.190599 2.744465 3.694438 4.714479 26 H 5.916130 5.027157 4.128700 4.333371 5.333235 27 H 4.520229 3.848144 2.884301 2.724428 3.603625 28 H 5.780573 4.854974 3.609233 3.542163 4.720781 29 H 4.337782 3.466377 2.725211 3.119179 4.062182 30 H 6.343157 5.730326 4.792177 4.536047 5.277807 31 H 5.396199 4.851146 3.720016 3.111493 3.891217 32 H 6.783744 5.975298 4.754768 4.480249 5.498427 33 H 7.196115 6.077080 5.103139 5.530960 6.734738 34 H 6.212338 5.006728 4.334445 5.154890 6.331148 35 H 7.777768 6.808008 6.262237 6.841882 7.805478 36 H 6.280196 5.481846 5.110029 5.643690 6.421600 37 H 7.337826 6.548238 5.852942 6.078460 6.916276 38 H 4.120789 2.789250 2.866090 4.259963 5.237153 39 H 4.176486 2.919255 2.783285 4.020573 5.013938 40 H 5.370496 3.982937 3.492766 4.693899 5.919625 6 7 8 9 10 6 C 0.000000 7 O 1.368061 0.000000 8 C 4.385481 5.752389 0.000000 9 C 5.181268 6.495698 1.557266 0.000000 10 C 5.100203 6.415951 1.565502 2.547673 0.000000 11 C 5.238015 6.435592 2.657070 3.141987 1.531819 12 C 5.351087 6.568165 2.653250 1.556147 3.991186 13 C 5.706289 6.764179 3.828125 2.544005 4.996845 14 C 6.692926 7.914588 3.573364 2.564388 4.804681 15 C 7.253282 8.347155 4.828841 3.952468 6.195312 16 C 5.160769 6.498870 1.545172 2.525716 2.482142 17 H 2.157543 2.696349 4.729959 5.896548 5.439854 18 H 3.383723 4.553073 2.789067 4.152550 3.560627 19 H 3.380920 4.490833 2.786244 2.691605 3.385656 20 H 2.144825 2.574670 4.739436 4.991424 5.339126 21 H 1.914049 0.966160 6.164490 7.043912 6.831432 22 H 6.215656 7.547206 2.157241 1.098811 2.690386 23 H 5.126680 6.372483 2.173677 1.093984 2.754696 24 H 6.151356 7.482926 2.164742 2.769414 1.098893 25 H 4.985404 6.248674 2.163707 3.483246 1.097573 26 H 6.056464 7.192867 3.576218 4.120878 2.164117 27 H 4.425402 5.530519 2.950048 3.552479 2.188276 28 H 5.732292 6.919504 2.969309 2.873030 2.195251 29 H 4.596710 5.778384 2.651466 2.167442 4.176294 30 H 6.148450 7.094913 4.699477 3.512870 5.982589 31 H 4.996888 5.974558 3.845801 2.787478 4.925258 32 H 6.584814 7.659002 4.287195 2.799986 5.216054 33 H 7.491193 8.725574 4.101636 2.846312 5.090130 34 H 6.798864 8.073470 3.312354 2.696666 4.452944 35 H 8.240407 9.349436 5.566578 4.731815 6.842456 36 H 6.717532 7.747357 4.805082 4.225252 6.282367 37 H 7.510799 8.521390 5.437238 4.377520 6.800968 38 H 5.187941 6.475301 2.198735 3.490941 2.663074 39 H 5.084603 6.363668 2.206037 2.862739 3.467751 40 H 6.209742 7.559222 2.176191 2.688486 2.748791 11 12 13 14 15 11 C 0.000000 12 C 4.629557 0.000000 13 C 5.226312 1.537879 0.000000 14 C 5.664711 1.545438 2.544068 0.000000 15 C 7.079959 2.595636 3.152797 1.532779 0.000000 16 C 3.923241 3.127257 4.599038 3.444344 4.529508 17 H 6.052784 6.051238 6.834862 7.074998 7.534936 18 H 4.641174 4.535898 5.718212 5.306817 6.026228 19 H 3.058060 3.264616 3.275565 4.780964 5.778845 20 H 4.959147 5.179626 4.988629 6.700995 7.347540 21 H 6.996493 7.094076 7.427052 8.349438 8.719869 22 H 3.351857 2.179942 3.144670 2.554993 4.080880 23 H 2.765449 2.172847 2.495347 3.373340 4.690978 24 H 2.152681 4.217693 5.295472 4.713322 6.173555 25 H 2.149419 4.796151 5.887606 5.574503 6.877226 26 H 1.095090 5.647902 6.262880 6.575219 8.030845 27 H 1.093573 4.870795 5.328877 6.101544 7.409193 28 H 1.094657 4.322288 4.685807 5.341803 6.779024 29 H 4.928505 1.098949 2.139530 2.152797 2.754905 30 H 6.288266 2.197658 1.094142 2.790100 2.822172 31 H 4.922730 2.183437 1.094580 3.500317 4.120474 32 H 5.294692 2.183832 1.097315 2.830188 3.587457 33 H 5.793931 2.163111 2.740561 1.099720 2.164503 34 H 5.546117 2.167323 3.480858 1.095572 2.148551 35 H 7.814674 3.536476 4.142541 2.178740 1.095075 36 H 7.251500 2.848290 3.538426 2.181966 1.096316 37 H 7.503732 2.909453 2.893623 2.194529 1.094227 38 H 4.150207 4.178634 5.619654 4.512181 5.512252 39 H 4.813214 2.884160 4.376542 3.059469 3.834164 40 H 4.184807 3.345047 4.825044 3.264274 4.458713 16 17 18 19 20 16 C 0.000000 17 H 4.878821 0.000000 18 H 2.527587 2.438699 0.000000 19 H 4.231808 4.941810 4.299484 0.000000 20 H 5.951320 4.289766 4.943590 2.454794 0.000000 21 H 6.719055 2.306774 4.529221 5.260746 3.517864 22 H 2.732355 6.791359 4.825877 3.662084 6.035201 23 H 3.470659 6.198715 4.745216 2.077878 4.514224 24 H 2.617232 6.370116 4.281389 4.247490 6.360189 25 H 2.662308 4.985902 3.140084 4.008235 5.582787 26 H 4.644054 6.747564 5.342186 4.097370 5.825853 27 H 4.325478 5.452609 4.463180 2.566158 4.063234 28 H 4.313137 6.765593 5.349214 2.950300 5.102780 29 H 2.962753 5.149936 3.825582 3.238217 4.739123 30 H 5.274933 7.218832 6.264909 4.138742 5.488138 31 H 4.877760 6.398144 5.590077 2.503930 4.009633 32 H 5.105930 7.769001 6.512955 3.769650 5.685904 33 H 4.119929 8.011680 6.185308 5.173733 7.272545 34 H 2.762684 6.883512 4.870321 5.135055 7.083746 35 H 5.051734 8.361852 6.722361 6.779313 8.416572 36 H 4.383937 6.819974 5.484465 5.769120 7.057335 37 H 5.381837 8.036057 6.741484 5.891807 7.347255 38 H 1.094534 4.540486 2.107961 4.803734 6.270777 39 H 1.093758 4.694628 2.525662 4.484019 5.986826 40 H 1.094525 5.965544 3.583919 4.888234 6.838856 21 22 23 24 25 21 H 0.000000 22 H 8.070457 0.000000 23 H 7.036329 1.739144 0.000000 24 H 7.879255 2.456061 3.113307 0.000000 25 H 6.536153 3.680299 3.761742 1.754888 0.000000 26 H 7.710962 4.145846 3.774946 2.469512 2.458508 27 H 6.131036 4.040422 3.060776 3.077946 2.523493 28 H 7.571451 2.976587 2.233069 2.525683 3.079788 29 H 6.225982 2.986359 2.803605 4.585079 4.783470 30 H 7.720433 4.073860 3.578354 6.276858 6.819927 31 H 6.715755 3.600887 2.411813 5.416854 5.767791 32 H 8.363232 3.077931 2.568373 5.354976 6.212443 33 H 9.224401 2.499446 3.465949 4.835631 5.975124 34 H 8.417276 2.503915 3.700024 4.238183 5.098671 35 H 9.675931 4.653532 5.531017 6.674493 7.498830 36 H 8.032140 4.549277 5.014045 6.391684 6.828382 37 H 8.967319 4.580061 4.908379 6.839672 7.558109 38 H 6.570706 3.688129 4.324015 2.855292 2.377026 39 H 6.533515 3.218731 3.867298 3.668389 3.651286 40 H 7.805603 2.438904 3.680085 2.422211 3.077925 26 27 28 29 30 26 H 0.000000 27 H 1.765383 0.000000 28 H 1.761544 1.770037 0.000000 29 H 5.975809 4.993650 4.827405 0.000000 30 H 7.336333 6.344054 5.776563 2.507185 0.000000 31 H 5.980884 4.819642 4.415148 2.474887 1.763051 32 H 6.247781 5.535618 4.566489 3.064000 1.769128 33 H 6.631589 6.348299 5.300704 3.054559 3.059984 34 H 6.370489 6.072095 5.383829 2.546195 3.823605 35 H 8.702538 8.241114 7.514475 3.755017 3.814337 36 H 8.231017 7.467864 7.091519 2.561631 3.152972 37 H 8.490839 7.766343 7.087370 3.143267 2.251991 38 H 4.705681 4.485787 4.770204 3.892375 6.292343 39 H 5.625118 5.089704 5.120685 2.450816 4.850709 40 H 4.786916 4.815401 4.434957 3.480179 5.513373 31 32 33 34 35 31 H 0.000000 32 H 1.770491 0.000000 33 H 3.764196 2.577629 0.000000 34 H 4.323354 3.775195 1.750836 0.000000 35 H 5.156387 4.413508 2.516292 2.459044 0.000000 36 H 4.325530 4.225104 3.083339 2.532150 1.767832 37 H 3.857098 3.257646 2.526536 3.076534 1.763020 38 H 5.799121 6.154394 5.193596 3.763537 5.982771 39 H 4.733928 5.037295 3.949473 2.416516 4.372131 40 H 5.278311 5.135698 3.726106 2.401096 4.794111 36 37 38 39 40 36 H 0.000000 37 H 1.767115 0.000000 38 H 5.257083 6.397506 0.000000 39 H 3.495817 4.725240 1.768195 0.000000 40 H 4.523034 5.365245 1.757659 1.771971 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799300 -0.656308 1.257352 2 6 0 -1.608372 0.060456 1.383188 3 6 0 -0.805673 0.376258 0.276979 4 6 0 -1.269100 -0.069124 -0.975555 5 6 0 -2.453190 -0.785727 -1.121428 6 6 0 -3.229262 -1.085341 0.000897 7 8 0 -4.382731 -1.795116 -0.192287 8 6 0 0.481205 1.215241 0.415869 9 6 0 1.586124 0.739064 -0.572809 10 6 0 0.159506 2.723478 0.146562 11 6 0 -0.357534 3.115564 -1.241029 12 6 0 2.093669 -0.723006 -0.410502 13 6 0 2.182205 -1.420450 -1.778275 14 6 0 3.448246 -0.774360 0.331699 15 6 0 3.901866 -2.176302 0.753835 16 6 0 1.034721 1.152165 1.857117 17 1 0 -3.390127 -0.883011 2.142900 18 1 0 -1.312111 0.371467 2.378254 19 1 0 -0.695159 0.142107 -1.870549 20 1 0 -2.787235 -1.121892 -2.097566 21 1 0 -4.814071 -1.931293 0.661450 22 1 0 2.435350 1.429098 -0.472542 23 1 0 1.228590 0.878379 -1.597290 24 1 0 1.073076 3.296674 0.357280 25 1 0 -0.577347 3.040281 0.895796 26 1 0 -0.548343 4.193356 -1.275342 27 1 0 -1.294653 2.607217 -1.484529 28 1 0 0.364291 2.890842 -2.032699 29 1 0 1.359516 -1.276445 0.191505 30 1 0 2.520393 -2.457349 -1.690996 31 1 0 1.206157 -1.436610 -2.273427 32 1 0 2.883907 -0.895883 -2.438990 33 1 0 4.215991 -0.317312 -0.309441 34 1 0 3.391725 -0.143159 1.225382 35 1 0 4.837285 -2.130129 1.321329 36 1 0 3.151698 -2.658423 1.391577 37 1 0 4.074938 -2.831626 -0.105194 38 1 0 0.361618 1.638471 2.570170 39 1 0 1.194809 0.124517 2.195670 40 1 0 1.990873 1.682007 1.912145 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6588942 0.3266316 0.2783504 Standard basis: 6-31G(d,p) (6D, 7F) There are 360 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. 360 basis functions, 616 primitive gaussians, 360 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1146.2954769673 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 360 RedAO= T NBF= 360 NBsUse= 360 1.00D-06 NBFU= 360 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -661.314242547 A.U. after 9 cycles Convg = 0.5427D-08 -V/T = 2.0099 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000292 -0.000007945 -0.000002269 2 6 0.000002332 -0.000002711 -0.000021234 3 6 0.000001375 -0.000001229 0.000008283 4 6 -0.000000939 0.000002969 0.000008193 5 6 -0.000001925 -0.000006310 -0.000004085 6 6 -0.000000717 0.000026316 -0.000001371 7 8 -0.000004365 -0.000013643 -0.000005976 8 6 0.000003670 0.000003862 0.000002911 9 6 -0.000000119 0.000020099 -0.000009860 10 6 -0.000024878 -0.000004441 0.000006003 11 6 -0.000000862 -0.000005280 -0.000000658 12 6 0.000000178 -0.000003774 0.000013478 13 6 -0.000000108 0.000002086 0.000001385 14 6 0.000003971 -0.000008742 0.000001894 15 6 0.000002649 -0.000000412 0.000005061 16 6 -0.000003582 -0.000007956 -0.000000546 17 1 0.000000752 0.000002481 -0.000001632 18 1 0.000001927 0.000000523 -0.000000956 19 1 -0.000002339 -0.000001057 -0.000002123 20 1 -0.000002468 0.000000690 -0.000004621 21 1 0.000003558 0.000004172 -0.000005992 22 1 0.000014352 0.000000404 0.000000741 23 1 -0.000002316 -0.000002293 0.000002175 24 1 0.000016184 0.000003440 0.000009343 25 1 -0.000008859 0.000018663 0.000001996 26 1 -0.000004988 -0.000002230 -0.000000014 27 1 -0.000000363 0.000004553 0.000002811 28 1 -0.000003830 0.000008030 -0.000000407 29 1 0.000009640 -0.000010539 -0.000007856 30 1 0.000001341 -0.000000508 -0.000001896 31 1 -0.000004462 -0.000002218 0.000001026 32 1 0.000001658 -0.000003450 -0.000001840 33 1 -0.000004771 0.000002380 0.000000826 34 1 0.000000085 -0.000005833 0.000004539 35 1 0.000006262 -0.000005064 0.000003768 36 1 -0.000000829 -0.000001461 0.000000923 37 1 0.000000756 -0.000007418 -0.000001109 38 1 0.000000193 0.000001478 0.000000818 39 1 0.000000399 0.000002410 -0.000003058 40 1 0.000001729 -0.000000041 0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026316 RMS 0.000006556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017052 RMS 0.000004073 Search for a local minimum. Step number 18 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 8 12 14 15 16 17 13 18 Eigenvalues --- 0.00130 0.00262 0.00319 0.00363 0.00391 Eigenvalues --- 0.00415 0.00437 0.00514 0.00805 0.01572 Eigenvalues --- 0.02113 0.02156 0.02175 0.02186 0.02195 Eigenvalues --- 0.02197 0.02210 0.02220 0.02228 0.03211 Eigenvalues --- 0.03459 0.03568 0.03801 0.04566 0.04713 Eigenvalues --- 0.04737 0.04911 0.05002 0.05265 0.05380 Eigenvalues --- 0.05409 0.05427 0.05526 0.05560 0.05585 Eigenvalues --- 0.05668 0.05963 0.06956 0.07339 0.08753 Eigenvalues --- 0.09062 0.09293 0.12481 0.12715 0.13103 Eigenvalues --- 0.14815 0.15361 0.15713 0.15962 0.15982 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16006 0.16015 0.16054 0.16083 Eigenvalues --- 0.16153 0.16331 0.16388 0.17030 0.17504 Eigenvalues --- 0.19189 0.21785 0.22073 0.22458 0.23623 Eigenvalues --- 0.24012 0.25011 0.25134 0.28129 0.28566 Eigenvalues --- 0.28786 0.29237 0.29781 0.29793 0.30503 Eigenvalues --- 0.31285 0.32806 0.33460 0.33831 0.33872 Eigenvalues --- 0.33906 0.33933 0.34091 0.34173 0.34273 Eigenvalues --- 0.34380 0.34405 0.34429 0.34435 0.34446 Eigenvalues --- 0.34461 0.34497 0.34673 0.34695 0.34709 Eigenvalues --- 0.35061 0.35134 0.35274 0.35527 0.36519 Eigenvalues --- 0.37800 0.42713 0.43149 0.44450 0.46246 Eigenvalues --- 0.46771 0.47940 0.48827 0.549061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.25973616D-07. Quartic linear search produced a step of -0.74127. Iteration 1 RMS(Cart)= 0.00208305 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63744 0.00000 0.00001 0.00002 0.00002 2.63746 R2 2.63724 -0.00001 0.00000 -0.00003 -0.00003 2.63721 R3 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05682 R4 2.65084 0.00000 -0.00001 -0.00002 -0.00002 2.65082 R5 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R6 2.66040 0.00000 0.00001 0.00001 0.00002 2.66042 R7 2.91486 0.00001 -0.00001 0.00000 -0.00001 2.91485 R8 2.62996 0.00000 -0.00001 -0.00001 -0.00002 2.62994 R9 2.04845 0.00000 0.00000 -0.00001 -0.00001 2.04844 R10 2.63999 -0.00001 0.00001 -0.00001 0.00000 2.63999 R11 2.05054 0.00000 0.00000 -0.00001 0.00000 2.05054 R12 2.58526 0.00001 -0.00001 0.00004 0.00003 2.58529 R13 1.82578 -0.00001 0.00000 -0.00001 -0.00001 1.82577 R14 2.94281 0.00001 -0.00001 0.00004 0.00004 2.94284 R15 2.95837 -0.00001 0.00002 -0.00007 -0.00005 2.95832 R16 2.91995 0.00000 -0.00001 -0.00002 -0.00003 2.91992 R17 2.94069 0.00001 0.00000 0.00009 0.00009 2.94078 R18 2.07645 0.00000 0.00000 -0.00001 -0.00001 2.07644 R19 2.06733 0.00000 0.00000 0.00001 0.00001 2.06734 R20 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R21 2.07661 0.00000 0.00000 0.00000 -0.00001 2.07660 R22 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 R23 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R24 2.06655 0.00000 0.00000 -0.00002 -0.00002 2.06653 R25 2.06860 0.00000 0.00000 0.00001 0.00001 2.06861 R26 2.90617 -0.00001 0.00000 -0.00004 -0.00004 2.90613 R27 2.92045 0.00000 -0.00001 -0.00003 -0.00004 2.92041 R28 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 R29 2.06763 0.00000 0.00000 -0.00001 -0.00001 2.06762 R30 2.06846 0.00000 0.00000 -0.00002 -0.00002 2.06843 R31 2.07362 0.00000 0.00000 0.00000 0.00000 2.07363 R32 2.89653 0.00000 0.00000 0.00000 -0.00001 2.89653 R33 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 R34 2.07033 0.00000 0.00002 0.00005 0.00007 2.07040 R35 2.06939 0.00000 0.00000 -0.00001 -0.00001 2.06939 R36 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 R37 2.06779 0.00000 0.00000 -0.00001 -0.00001 2.06778 R38 2.06837 0.00000 0.00000 -0.00001 -0.00001 2.06836 R39 2.06690 -0.00001 0.00000 -0.00002 -0.00001 2.06689 R40 2.06835 0.00000 0.00000 0.00001 0.00001 2.06836 A1 2.09665 0.00000 0.00001 -0.00002 -0.00001 2.09664 A2 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A3 2.09582 0.00000 0.00000 0.00001 0.00001 2.09583 A4 2.13270 0.00000 -0.00001 0.00000 -0.00001 2.13269 A5 2.05262 0.00000 0.00000 0.00000 -0.00001 2.05262 A6 2.09786 0.00000 0.00001 0.00000 0.00001 2.09787 A7 2.02864 0.00000 0.00001 0.00000 0.00000 2.02865 A8 2.12804 0.00001 0.00007 0.00012 0.00019 2.12823 A9 2.12565 0.00000 -0.00007 -0.00011 -0.00018 2.12547 A10 2.13675 0.00000 0.00000 0.00001 0.00001 2.13676 A11 2.09282 0.00000 -0.00001 -0.00002 -0.00003 2.09279 A12 2.05361 0.00000 0.00001 0.00001 0.00002 2.05363 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-1.07244 0.00000 0.00005 0.00036 0.00042 -1.07202 D34 3.06415 0.00000 0.00011 0.00048 0.00059 3.06474 D35 1.08974 0.00000 0.00007 0.00047 0.00054 1.09028 D36 3.08911 0.00000 -0.00001 0.00015 0.00014 3.08925 D37 0.94251 0.00000 0.00005 0.00027 0.00032 0.94283 D38 -1.03190 0.00000 0.00001 0.00026 0.00027 -1.03163 D39 1.07683 0.00001 0.00000 0.00036 0.00036 1.07720 D40 -1.06977 0.00000 0.00006 0.00048 0.00054 -1.06923 D41 -3.04418 0.00000 0.00002 0.00047 0.00049 -3.04369 D42 -1.09127 0.00001 -0.00024 0.00166 0.00142 -1.08985 D43 3.04029 0.00001 -0.00027 0.00182 0.00155 3.04185 D44 1.05612 0.00001 -0.00024 0.00183 0.00159 1.05771 D45 1.05050 0.00001 -0.00026 0.00179 0.00153 1.05203 D46 -1.10113 0.00001 -0.00028 0.00195 0.00167 -1.09946 D47 -3.08530 0.00001 -0.00025 0.00195 0.00170 -3.08360 D48 3.09752 0.00001 -0.00030 0.00156 0.00126 3.09878 D49 0.94589 0.00001 -0.00033 0.00172 0.00140 0.94729 D50 -1.03828 0.00001 -0.00030 0.00173 0.00143 -1.03685 D51 -1.16032 0.00000 0.00008 0.00064 0.00072 -1.15960 D52 0.95572 0.00000 0.00010 0.00071 0.00081 0.95653 D53 3.05734 0.00000 0.00006 0.00062 0.00068 3.05802 D54 2.96859 0.00000 0.00019 0.00068 0.00087 2.96946 D55 -1.19855 0.00000 0.00020 0.00075 0.00095 -1.19760 D56 0.90306 0.00000 0.00016 0.00066 0.00082 0.90389 D57 0.91756 0.00000 0.00016 0.00079 0.00095 0.91851 D58 3.03360 0.00000 0.00017 0.00087 0.00104 3.03464 D59 -1.14796 0.00000 0.00013 0.00077 0.00091 -1.14706 D60 2.34719 0.00000 -0.00066 -0.00195 -0.00262 2.34457 D61 -1.76615 0.00000 -0.00060 -0.00180 -0.00240 -1.76855 D62 0.30056 0.00000 -0.00066 -0.00195 -0.00262 0.29794 D63 -1.80577 0.00001 -0.00074 -0.00215 -0.00288 -1.80865 D64 0.36409 0.00001 -0.00068 -0.00199 -0.00267 0.36142 D65 2.43079 0.00001 -0.00074 -0.00214 -0.00288 2.42791 D66 0.18512 0.00000 -0.00068 -0.00212 -0.00280 0.18232 D67 2.35497 0.00000 -0.00062 -0.00197 -0.00259 2.35238 D68 -1.86151 0.00001 -0.00068 -0.00212 -0.00280 -1.86431 D69 3.12979 0.00000 0.00040 0.00124 0.00164 3.13143 D70 1.04761 0.00000 0.00042 0.00124 0.00165 1.04926 D71 -1.07478 0.00000 0.00039 0.00121 0.00160 -1.07318 D72 -1.01345 0.00000 0.00042 0.00107 0.00149 -1.01196 D73 -3.09563 0.00000 0.00044 0.00107 0.00151 -3.09412 D74 1.06517 0.00000 0.00041 0.00104 0.00146 1.06662 D75 0.99260 0.00000 0.00039 0.00105 0.00144 0.99405 D76 -1.08958 0.00000 0.00041 0.00105 0.00146 -1.08812 D77 3.07122 0.00000 0.00038 0.00102 0.00140 3.07263 D78 -3.12409 0.00000 0.00016 0.00027 0.00043 -3.12366 D79 -1.02984 0.00000 0.00016 0.00021 0.00037 -1.02947 D80 1.05882 0.00000 0.00016 0.00023 0.00039 1.05921 D81 0.98582 0.00000 0.00014 0.00034 0.00048 0.98630 D82 3.08007 0.00000 0.00014 0.00028 0.00042 3.08049 D83 -1.11446 0.00000 0.00014 0.00030 0.00044 -1.11402 D84 -1.06771 0.00000 0.00018 0.00029 0.00047 -1.06725 D85 1.02654 0.00000 0.00018 0.00023 0.00040 1.02694 D86 3.11520 0.00000 0.00018 0.00025 0.00043 3.11563 D87 2.96161 0.00000 0.00002 0.00116 0.00119 2.96279 D88 -1.17450 0.00000 0.00002 0.00128 0.00130 -1.17319 D89 0.82980 0.00000 0.00002 0.00121 0.00123 0.83104 D90 -1.15745 0.00000 0.00008 0.00130 0.00139 -1.15606 D91 0.98964 0.00000 0.00008 0.00142 0.00150 0.99114 D92 2.99394 0.00000 0.00008 0.00135 0.00144 2.99537 D93 0.89070 0.00000 0.00006 0.00133 0.00138 0.89208 D94 3.03778 0.00000 0.00006 0.00144 0.00150 3.03928 D95 -1.24110 0.00000 0.00006 0.00137 0.00143 -1.23967 D96 -3.08590 0.00000 0.00020 0.00038 0.00057 -3.08532 D97 -0.99903 0.00000 0.00020 0.00037 0.00057 -0.99846 D98 1.10329 0.00000 0.00019 0.00039 0.00058 1.10387 D99 1.05926 0.00000 0.00020 0.00023 0.00043 1.05970 D100 -3.13706 0.00000 0.00020 0.00023 0.00043 -3.13663 D101 -1.03474 0.00000 0.00020 0.00024 0.00044 -1.03430 D102 -0.94851 0.00000 0.00018 0.00025 0.00043 -0.94808 D103 1.13836 0.00000 0.00018 0.00024 0.00042 1.13878 D104 -3.04251 0.00000 0.00018 0.00026 0.00043 -3.04207 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.009007 0.001800 NO RMS Displacement 0.002083 0.001200 NO Predicted change in Energy=-2.689242D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010431 -0.020931 -0.016098 2 6 0 -0.009571 1.374748 -0.012487 3 6 0 1.177953 2.121377 -0.005397 4 6 0 2.376936 1.383516 -0.004318 5 6 0 2.396831 -0.008045 -0.006964 6 6 0 1.196140 -0.722173 -0.012571 7 8 0 1.266664 -2.088432 -0.011119 8 6 0 1.172855 3.663009 -0.056035 9 6 0 2.326312 4.268882 0.796955 10 6 0 1.317298 4.143075 -1.539066 11 6 0 2.598251 3.777924 -2.295573 12 6 0 2.310343 3.960784 2.322263 13 6 0 3.710644 3.548788 2.806431 14 6 0 1.766481 5.156332 3.136629 15 6 0 1.484356 4.858421 4.613470 16 6 0 -0.174023 4.232647 0.442909 17 1 0 -0.955362 -0.561080 -0.017902 18 1 0 -0.969678 1.877573 -0.013029 19 1 0 3.329701 1.900470 0.001132 20 1 0 3.334359 -0.554350 -0.001796 21 1 0 0.370263 -2.448874 -0.013475 22 1 0 2.306973 5.357421 0.648362 23 1 0 3.283988 3.943967 0.379704 24 1 0 1.205490 5.236257 -1.542447 25 1 0 0.458258 3.748240 -2.096580 26 1 0 2.550981 4.170305 -3.316859 27 1 0 2.735262 2.695186 -2.364717 28 1 0 3.492583 4.202471 -1.828437 29 1 0 1.641153 3.105931 2.492840 30 1 0 3.723515 3.308812 3.873850 31 1 0 4.065913 2.663805 2.269155 32 1 0 4.434860 4.355747 2.637820 33 1 0 2.483092 5.986959 3.059763 34 1 0 0.842052 5.516079 2.671475 35 1 0 1.049666 5.731082 5.112158 36 1 0 0.775167 4.029230 4.720270 37 1 0 2.391931 4.589131 5.162210 38 1 0 -0.996688 3.974249 -0.231221 39 1 0 -0.433548 3.870168 1.441683 40 1 0 -0.125370 5.325499 0.479010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395683 0.000000 3 C 2.449868 1.402754 0.000000 4 C 2.769862 2.386537 1.407836 0.000000 5 C 2.407315 2.775413 2.453590 1.391706 0.000000 6 C 1.395552 2.418845 2.843617 2.414182 1.397022 7 O 2.430135 3.690852 4.210747 3.645158 2.367553 8 C 3.869519 2.576076 1.542472 2.578484 3.870034 9 C 4.952164 3.806253 2.564036 2.994986 4.352398 10 C 4.628309 3.428507 2.541421 3.330683 4.554616 11 C 5.141257 4.217639 3.163274 3.321449 4.428528 12 C 5.167976 4.185767 3.175488 3.472711 4.602649 13 C 5.878432 5.149053 4.044552 3.790447 4.721478 14 C 6.316736 5.231795 4.407907 4.946953 6.078676 15 C 6.890237 5.980575 5.377660 5.847703 6.772260 16 C 4.281398 2.898623 2.546817 3.850319 4.979472 17 H 1.088420 2.154525 3.427355 3.858218 3.397523 18 H 2.127083 1.083808 2.161438 3.382898 3.858624 19 H 3.853383 3.380430 2.163068 1.083989 2.124321 20 H 3.387088 3.860492 3.436512 2.161478 1.085097 21 H 2.457610 3.842442 4.641080 4.325972 3.172486 22 H 5.893940 4.654544 3.489136 4.027754 5.406084 23 H 5.170132 4.195501 2.811676 2.743378 4.068778 24 H 5.607694 4.327633 3.473581 4.310655 5.592826 25 H 4.330673 3.193083 2.745486 3.694701 4.715320 26 H 5.917965 5.028960 4.129054 4.332368 5.332708 27 H 4.520191 3.848461 2.884590 2.724034 3.602915 28 H 5.778650 4.853738 3.607207 3.538161 4.716660 29 H 4.335869 3.463892 2.724901 3.121520 4.064100 30 H 6.337289 5.725395 4.789409 4.534338 5.274689 31 H 5.389506 4.845320 3.715929 3.108128 3.886558 32 H 6.779322 5.971888 4.752520 4.477734 5.494645 33 H 7.195368 6.076560 5.103069 5.530962 6.734413 34 H 6.213554 5.007947 4.336182 5.156919 6.333033 35 H 7.778719 6.808936 6.263848 6.844070 7.807550 36 H 6.281254 5.482799 5.112149 5.646875 6.424649 37 H 7.337499 6.548050 5.853863 6.080230 6.917688 38 H 4.120733 2.789203 2.865867 4.259662 5.236881 39 H 4.176698 2.919159 2.783747 4.021590 5.014994 40 H 5.370536 3.982890 3.492807 4.694079 5.919828 6 7 8 9 10 6 C 0.000000 7 O 1.368079 0.000000 8 C 4.385459 5.752381 0.000000 9 C 5.181048 6.495482 1.557286 0.000000 10 C 5.100539 6.416297 1.565474 2.547731 0.000000 11 C 5.237259 6.434749 2.657158 3.143043 1.531822 12 C 5.350045 6.567111 2.653083 1.556195 3.991144 13 C 5.701808 6.759429 3.827157 2.544190 4.996462 14 C 6.693248 7.914843 3.574285 2.564187 4.805266 15 C 7.254402 8.348232 4.830147 3.952497 6.196235 16 C 5.160915 6.499058 1.545158 2.525538 2.481993 17 H 2.157530 2.696340 4.730083 5.895923 5.441323 18 H 3.383703 4.553068 2.789279 4.151865 3.562520 19 H 3.380906 4.490837 2.786001 2.692489 3.383970 20 H 2.144823 2.574657 4.739321 4.991766 5.338308 21 H 1.914046 0.966156 6.164502 7.043520 6.832137 22 H 6.215484 7.547044 2.157181 1.098804 2.690526 23 H 5.126972 6.372768 2.173865 1.093988 2.754849 24 H 6.151706 7.483300 2.164624 2.768549 1.098890 25 H 4.987199 6.250553 2.163733 3.483281 1.097574 26 H 6.057247 7.193689 3.576248 4.121123 2.164084 27 H 4.424910 5.529847 2.950900 3.555268 2.188311 28 H 5.729148 6.916127 2.968765 2.873548 2.195251 29 H 4.596683 5.778534 2.650736 2.167470 4.175741 30 H 6.143349 7.089382 4.698438 3.513003 5.982101 31 H 4.990663 5.968182 3.843788 2.787447 4.923990 32 H 6.580209 7.653874 4.286889 2.800411 5.216397 33 H 7.490522 8.724789 4.101909 2.845464 5.090011 34 H 6.800387 8.074973 3.314002 2.696730 4.454173 35 H 8.241893 9.350928 5.567973 4.731684 6.843404 36 H 6.719586 7.749413 4.806804 4.225623 6.283801 37 H 7.511206 8.521702 5.438191 4.377478 6.801536 38 H 5.187743 6.475129 2.198744 3.490886 2.663361 39 H 5.085306 6.364454 2.206039 2.862076 3.467681 40 H 6.209861 7.559388 2.176128 2.688545 2.748099 11 12 13 14 15 11 C 0.000000 12 C 4.630414 0.000000 13 C 5.226889 1.537856 0.000000 14 C 5.665745 1.545417 2.544208 0.000000 15 C 7.081180 2.595695 3.152282 1.532776 0.000000 16 C 3.923208 3.126973 4.598319 3.445995 4.531599 17 H 6.053339 6.048839 6.829310 7.074482 7.534774 18 H 4.642355 4.533420 5.713819 5.306333 6.025963 19 H 3.055275 3.266746 3.275938 4.782848 5.781732 20 H 4.957001 5.180376 4.986329 6.702227 7.349917 21 H 6.996064 7.092482 7.421723 8.349356 8.720458 22 H 3.353566 2.180035 3.146221 2.554221 4.080170 23 H 2.766751 2.172971 2.495437 3.372431 4.690381 24 H 2.152607 4.217051 5.294912 4.713264 6.173803 25 H 2.149430 4.795996 5.887047 5.575003 6.878238 26 H 1.095090 5.648141 6.263049 6.575348 8.031270 27 H 1.093561 4.873405 5.331115 6.104145 7.412115 28 H 1.094662 4.322547 4.685814 5.342393 6.779484 29 H 4.929149 1.098948 2.139452 2.152747 2.755518 30 H 6.288725 2.197622 1.094137 2.790485 2.821730 31 H 4.922605 2.183347 1.094567 3.500370 4.120265 32 H 5.295789 2.183837 1.097315 2.830192 3.586271 33 H 5.794197 2.163130 2.741484 1.099718 2.164504 34 H 5.547701 2.167203 3.480986 1.095608 2.148584 35 H 7.815844 3.536492 4.142413 2.178732 1.095072 36 H 7.253195 2.848138 3.537036 2.181967 1.096318 37 H 7.504608 2.909772 2.893269 2.194511 1.094223 38 H 4.150142 4.178147 5.618480 4.513850 5.514378 39 H 4.813253 2.883153 4.374946 3.060587 3.836044 40 H 4.184664 3.345554 4.825826 3.266598 4.461294 16 17 18 19 20 16 C 0.000000 17 H 4.878796 0.000000 18 H 2.527314 2.438700 0.000000 19 H 4.232056 4.941797 4.299463 0.000000 20 H 5.951626 4.289757 4.943593 2.454826 0.000000 21 H 6.719171 2.306744 4.529193 5.260730 3.517844 22 H 2.731789 6.790831 4.825269 3.662702 6.035500 23 H 3.470616 6.198840 4.745302 2.078770 4.514746 24 H 2.617620 6.372020 4.283834 4.245278 6.358995 25 H 2.661472 4.988934 3.143180 4.007473 5.583221 26 H 4.643855 6.750078 5.344805 4.094828 5.824575 27 H 4.325562 5.452661 4.463799 2.565575 4.062240 28 H 4.313227 6.764146 5.349077 2.945006 5.097940 29 H 2.960840 5.147104 3.821607 3.242366 4.742131 30 H 5.274052 7.212051 6.259579 4.139620 5.485991 31 H 4.875808 6.390909 5.584237 2.503721 4.006109 32 H 5.106329 7.764183 6.509791 3.768539 5.682229 33 H 4.121383 8.010730 6.184717 5.174104 7.272311 34 H 2.765160 6.884424 4.871103 5.137291 7.085766 35 H 5.054168 8.362353 6.722709 6.781942 8.418967 36 H 4.386133 6.820260 5.484363 5.773000 7.060919 37 H 5.383586 8.035085 6.740627 5.894492 7.349185 38 H 1.094531 4.540531 2.108171 4.803352 6.270471 39 H 1.093752 4.694533 2.524690 4.485192 5.988082 40 H 1.094530 5.965536 3.583734 4.888426 6.839117 21 22 23 24 25 21 H 0.000000 22 H 8.070137 0.000000 23 H 7.036533 1.739134 0.000000 24 H 7.880140 2.455115 3.112047 0.000000 25 H 6.538448 3.679935 3.762319 1.754883 0.000000 26 H 7.712419 4.146294 3.775328 2.468833 2.459005 27 H 6.130490 4.043460 3.064703 3.077884 2.523008 28 H 7.568577 2.978944 2.232985 2.526123 3.079830 29 H 6.225161 2.985737 2.804738 4.583845 4.782738 30 H 7.714048 4.075188 3.578499 6.276286 6.819167 31 H 6.708779 3.602278 2.412519 5.415519 5.766353 32 H 8.357822 3.080454 2.567715 5.355256 6.212647 33 H 9.223454 2.498438 3.463808 4.834890 5.974922 34 H 8.418551 2.502830 3.699568 4.238813 5.099696 35 H 9.677054 4.652518 5.530108 6.674797 7.499822 36 H 8.033562 4.548732 5.014176 6.392474 6.829996 37 H 8.967071 4.579554 4.907582 6.839506 7.558851 38 H 6.570576 3.687954 4.324157 2.856846 2.376450 39 H 6.534056 3.217412 3.866953 3.668472 3.650958 40 H 7.805707 2.438441 3.679975 2.421868 3.076042 26 27 28 29 30 26 H 0.000000 27 H 1.765363 0.000000 28 H 1.761547 1.770040 0.000000 29 H 5.976059 4.996163 4.827383 0.000000 30 H 7.336436 6.346093 5.776506 2.506906 0.000000 31 H 5.980645 4.821244 4.414348 2.474868 1.763041 32 H 6.248327 5.538184 4.567147 3.063961 1.769139 33 H 6.630697 6.350145 5.300751 3.054601 3.061675 34 H 6.371161 6.074941 5.385173 2.545444 3.823684 35 H 8.702775 8.243880 7.515075 3.755277 3.814481 36 H 8.232184 7.471191 7.092244 2.562003 3.150902 37 H 8.490896 7.769140 7.087318 3.144692 2.252155 38 H 4.705906 4.485004 4.770402 3.890076 6.290845 39 H 5.625053 5.090248 5.120412 2.448137 4.848889 40 H 4.786016 4.815449 4.435661 3.478879 5.514153 31 32 33 34 35 31 H 0.000000 32 H 1.770510 0.000000 33 H 3.764802 2.578426 0.000000 34 H 4.323264 3.775681 1.750860 0.000000 35 H 5.156414 4.412871 2.516448 2.458915 0.000000 36 H 4.324507 4.223335 3.083341 2.532342 1.767831 37 H 3.857313 3.255851 2.526364 3.076543 1.763018 38 H 5.796471 6.154563 5.195233 3.766145 5.985459 39 H 4.731298 5.036658 3.950415 2.418381 4.374392 40 H 5.277887 5.137760 3.728524 2.403982 4.797006 36 37 38 39 40 36 H 0.000000 37 H 1.767123 0.000000 38 H 5.259255 6.399212 0.000000 39 H 3.497917 4.726792 1.768210 0.000000 40 H 4.525436 5.367626 1.757697 1.771920 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.797885 -0.658011 1.258001 2 6 0 -1.607154 0.059130 1.383702 3 6 0 -0.805535 0.376610 0.277207 4 6 0 -1.269827 -0.067472 -0.975480 5 6 0 -2.453730 -0.784393 -1.121232 6 6 0 -3.228712 -1.085683 0.001397 7 8 0 -4.382080 -1.795683 -0.191684 8 6 0 0.481259 1.215765 0.415770 9 6 0 1.586225 0.739164 -0.572684 10 6 0 0.159703 2.723938 0.146093 11 6 0 -0.359156 3.115645 -1.240928 12 6 0 2.093177 -0.723089 -0.409710 13 6 0 2.178287 -1.422496 -1.776673 14 6 0 3.449207 -0.774060 0.329814 15 6 0 3.903993 -2.175773 0.751448 16 6 0 1.035009 1.153224 1.856937 17 1 0 -3.387846 -0.886072 2.143772 18 1 0 -1.310182 0.369032 2.378895 19 1 0 -0.696708 0.145094 -1.870680 20 1 0 -2.788478 -1.119513 -2.097487 21 1 0 -4.812630 -1.933054 0.662257 22 1 0 2.435598 1.428978 -0.472222 23 1 0 1.229123 0.878401 -1.597331 24 1 0 1.073864 3.296807 0.355114 25 1 0 -0.575862 3.041514 0.896265 26 1 0 -0.547997 4.193763 -1.275890 27 1 0 -1.297667 2.608861 -1.482259 28 1 0 0.360817 2.888837 -2.033698 29 1 0 1.359993 -1.275283 0.194616 30 1 0 2.515581 -2.459614 -1.688614 31 1 0 1.201206 -1.438343 -2.269765 32 1 0 2.879181 -0.899562 -2.439537 33 1 0 4.215630 -0.316955 -0.312861 34 1 0 3.394161 -0.142627 1.223469 35 1 0 4.840219 -2.129164 1.317568 36 1 0 3.154948 -2.658116 1.390345 37 1 0 4.076067 -2.831109 -0.107766 38 1 0 0.361632 1.639022 2.570072 39 1 0 1.196059 0.125743 2.195522 40 1 0 1.990761 1.683821 1.911718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6588597 0.3266970 0.2783441 Standard basis: 6-31G(d,p) (6D, 7F) There are 360 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. 360 basis functions, 616 primitive gaussians, 360 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1146.3119482686 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 360 RedAO= T NBF= 360 NBsUse= 360 1.00D-06 NBFU= 360 Initial guess read from the read-write file: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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(RB+HF-LYP) = -661.314242296 A.U. after 7 cycles Convg = 0.6331D-08 -V/T = 2.0099 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000813 -0.000000765 -0.000002534 2 6 0.000000464 0.000001409 -0.000019373 3 6 0.000004650 0.000002652 0.000007831 4 6 -0.000000509 0.000000130 0.000011648 5 6 0.000000086 0.000002136 -0.000004107 6 6 -0.000001307 0.000002319 -0.000004222 7 8 -0.000001607 0.000000240 -0.000004227 8 6 -0.000008065 0.000001797 -0.000002952 9 6 -0.000002372 0.000007864 -0.000007037 10 6 -0.000010595 -0.000000857 0.000000694 11 6 -0.000004877 -0.000000985 -0.000001965 12 6 -0.000001121 0.000006205 0.000008084 13 6 0.000002223 0.000009032 -0.000000935 14 6 -0.000007848 -0.000010041 0.000003461 15 6 0.000000561 -0.000003259 0.000000689 16 6 0.000001530 -0.000001540 0.000012059 17 1 -0.000000587 0.000001632 -0.000002909 18 1 -0.000000724 0.000001804 -0.000000523 19 1 0.000000059 0.000001405 -0.000003549 20 1 -0.000000908 0.000000623 -0.000004477 21 1 -0.000000131 0.000000902 -0.000005770 22 1 0.000014723 -0.000000364 0.000002034 23 1 -0.000004754 -0.000012866 -0.000002489 24 1 0.000007776 0.000004029 0.000009532 25 1 -0.000003553 0.000013705 -0.000001850 26 1 -0.000004437 -0.000001990 -0.000001482 27 1 0.000002989 0.000002802 0.000007143 28 1 -0.000001893 0.000008617 -0.000004341 29 1 0.000012508 -0.000011612 -0.000005001 30 1 0.000002779 -0.000000661 -0.000000010 31 1 -0.000000152 -0.000003901 0.000000622 32 1 0.000001820 -0.000003902 -0.000002339 33 1 -0.000001045 0.000000140 0.000003170 34 1 0.000001760 -0.000004734 0.000002808 35 1 0.000005780 -0.000003236 0.000004140 36 1 -0.000001193 -0.000001328 0.000001764 37 1 0.000001144 -0.000008224 0.000000489 38 1 -0.000000319 0.000002795 0.000000313 39 1 -0.000001621 -0.000002328 0.000000954 40 1 -0.000000422 0.000000355 0.000004654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019373 RMS 0.000005155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013487 RMS 0.000003106 Search for a local minimum. Step number 19 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 8 12 14 15 16 17 13 19 18 Trust test=-9.31D-01 RLast= 1.25D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63746 0.00000 0.00000 0.00000 0.00000 2.63746 R2 2.63721 0.00000 0.00000 0.00000 0.00000 2.63721 R3 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R4 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R5 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R6 2.66042 0.00000 0.00000 0.00000 0.00000 2.66042 R7 2.91485 0.00000 0.00000 0.00000 0.00000 2.91485 R8 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R9 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R10 2.63999 0.00000 0.00000 0.00000 0.00000 2.63999 R11 2.05054 0.00000 0.00000 0.00000 0.00000 2.05054 R12 2.58529 0.00000 0.00000 0.00000 0.00000 2.58529 R13 1.82577 0.00000 0.00000 0.00000 0.00000 1.82577 R14 2.94284 0.00000 0.00000 0.00000 0.00000 2.94284 R15 2.95832 0.00000 0.00000 0.00000 0.00000 2.95832 R16 2.91992 0.00000 0.00000 0.00000 0.00000 2.91993 R17 2.94078 0.00000 0.00000 0.00000 0.00000 2.94078 R18 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 R19 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 R20 2.89472 0.00000 0.00000 0.00000 0.00000 2.89472 R21 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R22 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 R23 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R24 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R25 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R26 2.90613 0.00000 0.00000 0.00000 0.00000 2.90613 R27 2.92041 0.00000 0.00000 0.00000 0.00000 2.92041 R28 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 R29 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 R30 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 R31 2.07363 0.00000 0.00000 0.00000 0.00000 2.07363 R32 2.89653 0.00000 0.00000 0.00000 0.00000 2.89653 R33 2.07817 0.00000 0.00000 0.00000 0.00000 2.07817 R34 2.07040 0.00000 0.00000 0.00000 0.00000 2.07040 R35 2.06939 0.00000 0.00000 0.00000 0.00000 2.06939 R36 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 R37 2.06778 0.00000 0.00000 0.00000 0.00000 2.06778 R38 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R39 2.06689 0.00000 0.00000 0.00000 0.00000 2.06689 R40 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A1 2.09664 0.00000 0.00000 0.00000 0.00000 2.09664 A2 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A3 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A4 2.13269 0.00000 0.00000 0.00000 0.00000 2.13269 A5 2.05262 0.00000 0.00000 0.00000 0.00000 2.05262 A6 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A7 2.02865 0.00000 0.00000 0.00000 0.00000 2.02865 A8 2.12823 0.00000 0.00000 0.00000 0.00000 2.12822 A9 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A10 2.13676 0.00000 0.00000 0.00000 0.00000 2.13676 A11 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A12 2.05363 0.00000 0.00000 0.00000 0.00000 2.05364 A13 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A14 2.11268 0.00000 0.00000 0.00000 0.00000 2.11268 A15 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A16 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A17 2.14884 0.00000 0.00000 0.00000 0.00000 2.14884 A18 2.05577 0.00000 0.00000 0.00000 0.00000 2.05577 A19 1.90153 0.00000 0.00000 0.00000 0.00000 1.90154 A20 1.94810 0.00000 0.00000 0.00000 0.00000 1.94810 A21 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A22 1.93986 0.00000 0.00000 0.00000 0.00000 1.93986 A23 1.90842 0.00000 0.00000 0.00000 0.00000 1.90842 A24 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A25 1.84760 0.00000 0.00000 0.00000 0.00000 1.84760 A26 2.04007 0.00000 0.00000 0.00000 0.00000 2.04008 A27 1.87372 0.00000 0.00000 0.00000 0.00000 1.87372 A28 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A29 1.90551 0.00000 0.00000 0.00000 0.00000 1.90551 A30 1.90077 0.00000 0.00000 0.00000 0.00000 1.90077 A31 1.83181 0.00000 0.00000 0.00000 0.00000 1.83181 A32 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A33 1.87401 0.00000 0.00000 0.00000 0.00000 1.87401 A34 1.87410 0.00000 0.00000 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0.00000 0.90388 D57 0.91851 0.00000 0.00000 0.00000 0.00000 0.91851 D58 3.03464 0.00000 0.00000 0.00000 0.00000 3.03464 D59 -1.14706 0.00000 0.00000 0.00000 0.00000 -1.14706 D60 2.34457 0.00001 0.00000 0.00000 0.00000 2.34457 D61 -1.76855 0.00001 0.00000 0.00000 0.00000 -1.76854 D62 0.29794 0.00001 0.00000 0.00000 0.00000 0.29795 D63 -1.80865 0.00001 0.00000 0.00000 0.00000 -1.80865 D64 0.36142 0.00001 0.00000 0.00000 0.00000 0.36142 D65 2.42791 0.00001 0.00000 0.00000 0.00000 2.42791 D66 0.18232 0.00001 0.00000 0.00000 0.00000 0.18232 D67 2.35238 0.00001 0.00000 0.00000 0.00000 2.35239 D68 -1.86431 0.00001 0.00000 0.00000 0.00000 -1.86431 D69 3.13143 -0.00001 0.00000 0.00000 0.00000 3.13143 D70 1.04926 -0.00001 0.00000 0.00000 0.00000 1.04926 D71 -1.07318 -0.00001 0.00000 0.00000 0.00000 -1.07318 D72 -1.01196 0.00000 0.00000 0.00000 0.00000 -1.01196 D73 -3.09412 -0.00001 0.00000 0.00000 0.00000 -3.09413 D74 1.06662 0.00000 0.00000 0.00000 0.00000 1.06662 D75 0.99405 0.00000 0.00000 0.00000 0.00000 0.99404 D76 -1.08812 -0.00001 0.00000 0.00000 0.00000 -1.08813 D77 3.07263 0.00000 0.00000 0.00000 0.00000 3.07262 D78 -3.12366 0.00000 0.00000 0.00000 0.00000 -3.12366 D79 -1.02947 0.00000 0.00000 0.00000 0.00000 -1.02947 D80 1.05921 0.00000 0.00000 0.00000 0.00000 1.05921 D81 0.98630 0.00000 0.00000 0.00000 0.00000 0.98630 D82 3.08049 0.00000 0.00000 0.00000 0.00000 3.08049 D83 -1.11402 0.00000 0.00000 0.00000 0.00000 -1.11402 D84 -1.06725 0.00000 0.00000 0.00000 0.00000 -1.06725 D85 1.02694 0.00000 0.00000 0.00000 0.00000 1.02694 D86 3.11563 0.00000 0.00000 0.00000 0.00000 3.11562 D87 2.96279 0.00000 0.00000 0.00000 0.00000 2.96279 D88 -1.17319 0.00000 0.00000 0.00000 0.00000 -1.17319 D89 0.83104 0.00000 0.00000 0.00000 0.00000 0.83104 D90 -1.15606 0.00000 0.00000 0.00000 0.00000 -1.15606 D91 0.99114 0.00000 0.00000 0.00000 0.00000 0.99114 D92 2.99537 0.00000 0.00000 0.00000 0.00000 2.99537 D93 0.89208 0.00000 0.00000 0.00000 0.00000 0.89208 D94 3.03928 0.00000 0.00000 0.00000 0.00000 3.03928 D95 -1.23967 0.00000 0.00000 0.00000 0.00000 -1.23967 D96 -3.08532 0.00000 0.00000 0.00000 0.00000 -3.08532 D97 -0.99846 0.00000 0.00000 0.00000 0.00000 -0.99846 D98 1.10387 0.00000 0.00000 0.00000 0.00000 1.10387 D99 1.05970 0.00000 0.00000 0.00000 0.00000 1.05969 D100 -3.13663 0.00000 0.00000 0.00000 0.00000 -3.13663 D101 -1.03430 0.00000 0.00000 0.00000 0.00000 -1.03430 D102 -0.94808 0.00000 0.00000 0.00000 0.00000 -0.94808 D103 1.13878 0.00000 0.00000 0.00000 0.00000 1.13878 D104 -3.04207 0.00000 0.00000 0.00000 0.00000 -3.04207 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-2.493557D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3957 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3956 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4028 -DE/DX = 0.0 ! ! R5 R(2,18) 1.0838 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4078 -DE/DX = 0.0 ! ! R7 R(3,8) 1.5425 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3917 -DE/DX = 0.0 ! ! R9 R(4,19) 1.084 -DE/DX = 0.0 ! ! R10 R(5,6) 1.397 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0851 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3681 -DE/DX = 0.0 ! ! R13 R(7,21) 0.9662 -DE/DX = 0.0 ! ! R14 R(8,9) 1.5573 -DE/DX = 0.0 ! ! R15 R(8,10) 1.5655 -DE/DX = 0.0 ! ! R16 R(8,16) 1.5452 -DE/DX = 0.0 ! ! R17 R(9,12) 1.5562 -DE/DX = 0.0 ! ! R18 R(9,22) 1.0988 -DE/DX = 0.0 ! ! R19 R(9,23) 1.094 -DE/DX = 0.0 ! ! R20 R(10,11) 1.5318 -DE/DX = 0.0 ! ! R21 R(10,24) 1.0989 -DE/DX = 0.0 ! ! R22 R(10,25) 1.0976 -DE/DX = 0.0 ! ! R23 R(11,26) 1.0951 -DE/DX = 0.0 ! ! R24 R(11,27) 1.0936 -DE/DX = 0.0 ! ! R25 R(11,28) 1.0947 -DE/DX = 0.0 ! ! R26 R(12,13) 1.5379 -DE/DX = 0.0 ! ! R27 R(12,14) 1.5454 -DE/DX = 0.0 ! ! R28 R(12,29) 1.0989 -DE/DX = 0.0 ! ! R29 R(13,30) 1.0941 -DE/DX = 0.0 ! ! R30 R(13,31) 1.0946 -DE/DX = 0.0 ! ! R31 R(13,32) 1.0973 -DE/DX = 0.0 ! ! R32 R(14,15) 1.5328 -DE/DX = 0.0 ! ! R33 R(14,33) 1.0997 -DE/DX = 0.0 ! ! R34 R(14,34) 1.0956 -DE/DX = 0.0 ! ! R35 R(15,35) 1.0951 -DE/DX = 0.0 ! ! R36 R(15,36) 1.0963 -DE/DX = 0.0 ! ! R37 R(15,37) 1.0942 -DE/DX = 0.0 ! ! R38 R(16,38) 1.0945 -DE/DX = 0.0 ! ! R39 R(16,39) 1.0938 -DE/DX = 0.0 ! ! R40 R(16,40) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1286 -DE/DX = 0.0 ! ! A2 A(2,1,17) 119.789 -DE/DX = 0.0 ! ! A3 A(6,1,17) 120.0821 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1944 -DE/DX = 0.0 ! ! A5 A(1,2,18) 117.6064 -DE/DX = 0.0 ! ! A6 A(3,2,18) 120.1991 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.2328 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.9383 -DE/DX = 0.0 ! ! A9 A(4,3,8) 121.7804 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.4273 -DE/DX = 0.0 ! ! A11 A(3,4,19) 119.9079 -DE/DX = 0.0 ! ! A12 A(5,4,19) 117.6646 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9237 -DE/DX = 0.0 ! ! A14 A(4,5,20) 121.0477 -DE/DX = 0.0 ! ! A15 A(6,5,20) 119.0283 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.0931 -DE/DX = 0.0 ! ! A17 A(1,6,7) 123.1195 -DE/DX = 0.0 ! ! A18 A(5,6,7) 117.7872 -DE/DX = 0.0 ! ! A19 A(6,7,21) 108.9499 -DE/DX = 0.0 ! ! A20 A(3,8,9) 111.6179 -DE/DX = 0.0 ! ! A21 A(3,8,10) 109.7117 -DE/DX = 0.0 ! ! A22 A(3,8,16) 111.1456 -DE/DX = 0.0 ! ! A23 A(9,8,10) 109.3444 -DE/DX = 0.0 ! ! A24 A(9,8,16) 108.986 -DE/DX = 0.0 ! ! A25 A(10,8,16) 105.8594 -DE/DX = 0.0 ! ! A26 A(8,9,12) 116.8877 -DE/DX = 0.0 ! ! A27 A(8,9,22) 107.3564 -DE/DX = 0.0 ! ! A28 A(8,9,23) 108.901 -DE/DX = 0.0 ! ! A29 A(12,9,22) 109.1777 -DE/DX = 0.0 ! ! A30 A(12,9,23) 108.906 -DE/DX = 0.0 ! ! A31 A(22,9,23) 104.9547 -DE/DX = 0.0 ! ! A32 A(8,10,11) 118.1583 -DE/DX = 0.0 ! ! A33 A(8,10,24) 107.3731 -DE/DX = 0.0 ! ! A34 A(8,10,25) 107.3777 -DE/DX = 0.0 ! ! A35 A(11,10,24) 108.7054 -DE/DX = 0.0 ! ! A36 A(11,10,25) 108.5349 -DE/DX = 0.0 ! ! A37 A(24,10,25) 106.0615 -DE/DX = 0.0 ! ! A38 A(10,11,26) 109.8201 -DE/DX = 0.0 ! ! A39 A(10,11,27) 111.8399 -DE/DX = 0.0 ! ! A40 A(10,11,28) 112.3332 -DE/DX = 0.0 ! ! A41 A(26,11,27) 107.5299 -DE/DX = 0.0 ! ! A42 A(26,11,28) 107.1144 -DE/DX = 0.0 ! ! A43 A(27,11,28) 107.9759 -DE/DX = 0.0 ! ! A44 A(9,12,13) 110.6269 -DE/DX = 0.0 ! ! A45 A(9,12,14) 111.5275 -DE/DX = 0.0 ! ! A46 A(9,12,29) 108.2035 -DE/DX = 0.0 ! ! A47 A(13,12,14) 111.2102 -DE/DX = 0.0 ! ! A48 A(13,12,29) 107.2898 -DE/DX = 0.0 ! ! A49 A(14,12,29) 107.7995 -DE/DX = 0.0 ! ! A50 A(12,13,30) 112.1242 -DE/DX = 0.0 ! ! A51 A(12,13,31) 110.9535 -DE/DX = 0.0 ! ! A52 A(12,13,32) 110.828 -DE/DX = 0.0 ! ! A53 A(30,13,31) 107.3207 -DE/DX = 0.0 ! ! A54 A(30,13,32) 107.664 -DE/DX = 0.0 ! ! A55 A(31,13,32) 107.7548 -DE/DX = 0.0 ! ! A56 A(12,14,15) 114.9698 -DE/DX = 0.0 ! ! A57 A(12,14,33) 108.5516 -DE/DX = 0.0 ! ! A58 A(12,14,34) 109.1005 -DE/DX = 0.0 ! ! A59 A(15,14,33) 109.5171 -DE/DX = 0.0 ! ! A60 A(15,14,34) 108.5169 -DE/DX = 0.0 ! ! A61 A(33,14,34) 105.7915 -DE/DX = 0.0 ! ! A62 A(14,15,35) 110.9131 -DE/DX = 0.0 ! ! A63 A(14,15,36) 111.096 -DE/DX = 0.0 ! ! A64 A(14,15,37) 112.2318 -DE/DX = 0.0 ! ! A65 A(35,15,36) 107.5527 -DE/DX = 0.0 ! ! A66 A(35,15,37) 107.2766 -DE/DX = 0.0 ! ! A67 A(36,15,37) 107.5507 -DE/DX = 0.0 ! ! A68 A(8,16,38) 111.6693 -DE/DX = 0.0 ! ! A69 A(8,16,39) 112.3041 -DE/DX = 0.0 ! ! A70 A(8,16,40) 109.8768 -DE/DX = 0.0 ! ! A71 A(38,16,39) 107.8088 -DE/DX = 0.0 ! ! A72 A(38,16,40) 106.8246 -DE/DX = 0.0 ! ! A73 A(39,16,40) 108.1393 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0046 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) -179.8564 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 179.7756 -DE/DX = 0.0 ! ! D4 D(17,1,2,18) -0.0853 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0728 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.7664 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) -179.8432 -DE/DX = 0.0 ! ! D8 D(17,1,6,7) -0.004 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1009 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 177.6094 -DE/DX = 0.0 ! ! D11 D(18,2,3,4) 179.9584 -DE/DX = 0.0 ! ! D12 D(18,2,3,8) -2.5332 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1442 -DE/DX = 0.0 ! ! D14 D(2,3,4,19) -179.9942 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) -177.657 -DE/DX = 0.0 ! ! D16 D(8,3,4,19) 2.4931 -DE/DX = 0.0 ! ! D17 D(2,3,8,9) 144.4643 -DE/DX = 0.0 ! ! D18 D(2,3,8,10) -94.1719 -DE/DX = 0.0 ! ! D19 D(2,3,8,16) 22.5604 -DE/DX = 0.0 ! ! D20 D(4,3,8,9) -38.1649 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) 83.199 -DE/DX = 0.0 ! ! D22 D(4,3,8,16) -160.0687 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0814 -DE/DX = 0.0 ! ! D24 D(3,4,5,20) -179.7372 -DE/DX = 0.0 ! ! D25 D(19,4,5,6) 179.9345 -DE/DX = 0.0 ! ! D26 D(19,4,5,20) 0.1159 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) 0.031 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) -179.8167 -DE/DX = 0.0 ! ! D29 D(20,5,6,1) 179.8533 -DE/DX = 0.0 ! ! D30 D(20,5,6,7) 0.0055 -DE/DX = 0.0 ! ! D31 D(1,6,7,21) 0.0354 -DE/DX = 0.0 ! ! D32 D(5,6,7,21) 179.8766 -DE/DX = 0.0 ! ! D33 D(3,8,9,12) -61.4221 -DE/DX = 0.0 ! ! D34 D(3,8,9,22) 175.5966 -DE/DX = 0.0 ! ! D35 D(3,8,9,23) 62.4684 -DE/DX = 0.0 ! ! D36 D(10,8,9,12) 177.0013 -DE/DX = 0.0 ! ! D37 D(10,8,9,22) 54.02 -DE/DX = 0.0 ! ! D38 D(10,8,9,23) -59.1082 -DE/DX = 0.0 ! ! D39 D(16,8,9,12) 61.719 -DE/DX = 0.0 ! ! D40 D(16,8,9,22) -61.2623 -DE/DX = 0.0 ! ! D41 D(16,8,9,23) -174.3905 -DE/DX = 0.0 ! ! D42 D(3,8,10,11) -62.4437 -DE/DX = 0.0 ! ! D43 D(3,8,10,24) 174.2849 -DE/DX = 0.0 ! ! D44 D(3,8,10,25) 60.6022 -DE/DX = 0.0 ! ! D45 D(9,8,10,11) 60.2769 -DE/DX = 0.0 ! ! D46 D(9,8,10,24) -62.9944 -DE/DX = 0.0 ! ! D47 D(9,8,10,25) -176.6771 -DE/DX = 0.0 ! ! D48 D(16,8,10,11) 177.5469 -DE/DX = 0.0 ! ! D49 D(16,8,10,24) 54.2755 -DE/DX = 0.0 ! ! D50 D(16,8,10,25) -59.4072 -DE/DX = 0.0 ! ! D51 D(3,8,16,38) -66.4399 -DE/DX = 0.0 ! ! D52 D(3,8,16,39) 54.8053 -DE/DX = 0.0 ! ! D53 D(3,8,16,40) 175.2116 -DE/DX = 0.0 ! ! D54 D(9,8,16,38) 170.1373 -DE/DX = 0.0 ! ! D55 D(9,8,16,39) -68.6175 -DE/DX = 0.0 ! ! D56 D(9,8,16,40) 51.7888 -DE/DX = 0.0 ! ! D57 D(10,8,16,38) 52.6269 -DE/DX = 0.0 ! ! D58 D(10,8,16,39) 173.8722 -DE/DX = 0.0 ! ! D59 D(10,8,16,40) -65.7215 -DE/DX = 0.0 ! ! D60 D(8,9,12,13) 134.334 -DE/DX = 0.0 ! ! D61 D(8,9,12,14) -101.3303 -DE/DX = 0.0 ! ! D62 D(8,9,12,29) 17.0709 -DE/DX = 0.0 ! ! D63 D(22,9,12,13) -103.6282 -DE/DX = 0.0 ! ! D64 D(22,9,12,14) 20.7076 -DE/DX = 0.0 ! ! D65 D(22,9,12,29) 139.1088 -DE/DX = 0.0 ! ! D66 D(23,9,12,13) 10.4459 -DE/DX = 0.0 ! ! D67 D(23,9,12,14) 134.7816 -DE/DX = 0.0 ! ! D68 D(23,9,12,29) -106.8171 -DE/DX = 0.0 ! ! D69 D(8,10,11,26) 179.4177 -DE/DX = 0.0 ! ! D70 D(8,10,11,27) 60.1182 -DE/DX = 0.0 ! ! D71 D(8,10,11,28) -61.4885 -DE/DX = 0.0 ! ! D72 D(24,10,11,26) -57.9808 -DE/DX = 0.0 ! ! D73 D(24,10,11,27) -177.2802 -DE/DX = 0.0 ! ! D74 D(24,10,11,28) 61.1131 -DE/DX = 0.0 ! ! D75 D(25,10,11,26) 56.9546 -DE/DX = 0.0 ! ! D76 D(25,10,11,27) -62.3448 -DE/DX = 0.0 ! ! D77 D(25,10,11,28) 176.0485 -DE/DX = 0.0 ! ! D78 D(9,12,13,30) -178.9725 -DE/DX = 0.0 ! ! D79 D(9,12,13,31) -58.9843 -DE/DX = 0.0 ! ! D80 D(9,12,13,32) 60.6885 -DE/DX = 0.0 ! ! D81 D(14,12,13,30) 56.5106 -DE/DX = 0.0 ! ! D82 D(14,12,13,31) 176.4989 -DE/DX = 0.0 ! ! D83 D(14,12,13,32) -63.8284 -DE/DX = 0.0 ! ! D84 D(29,12,13,30) -61.1488 -DE/DX = 0.0 ! ! D85 D(29,12,13,31) 58.8395 -DE/DX = 0.0 ! ! D86 D(29,12,13,32) 178.5122 -DE/DX = 0.0 ! ! D87 D(9,12,14,15) 169.7555 -DE/DX = 0.0 ! ! D88 D(9,12,14,33) -67.219 -DE/DX = 0.0 ! ! D89 D(9,12,14,34) 47.615 -DE/DX = 0.0 ! ! D90 D(13,12,14,15) -66.2372 -DE/DX = 0.0 ! ! D91 D(13,12,14,33) 56.7882 -DE/DX = 0.0 ! ! D92 D(13,12,14,34) 171.6223 -DE/DX = 0.0 ! ! D93 D(29,12,14,15) 51.1127 -DE/DX = 0.0 ! ! D94 D(29,12,14,33) 174.1381 -DE/DX = 0.0 ! ! D95 D(29,12,14,34) -71.0278 -DE/DX = 0.0 ! ! D96 D(12,14,15,35) -176.776 -DE/DX = 0.0 ! ! D97 D(12,14,15,36) -57.2075 -DE/DX = 0.0 ! ! D98 D(12,14,15,37) 63.2471 -DE/DX = 0.0 ! ! D99 D(33,14,15,35) 60.7161 -DE/DX = 0.0 ! ! D100 D(33,14,15,36) -179.7154 -DE/DX = 0.0 ! ! D101 D(33,14,15,37) -59.2609 -DE/DX = 0.0 ! ! D102 D(34,14,15,35) -54.321 -DE/DX = 0.0 ! ! D103 D(34,14,15,36) 65.2475 -DE/DX = 0.0 ! ! D104 D(34,14,15,37) -174.298 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010431 -0.020931 -0.016098 2 6 0 -0.009571 1.374748 -0.012487 3 6 0 1.177953 2.121377 -0.005397 4 6 0 2.376936 1.383516 -0.004318 5 6 0 2.396831 -0.008045 -0.006964 6 6 0 1.196140 -0.722173 -0.012571 7 8 0 1.266664 -2.088432 -0.011119 8 6 0 1.172855 3.663009 -0.056035 9 6 0 2.326312 4.268882 0.796955 10 6 0 1.317298 4.143075 -1.539066 11 6 0 2.598251 3.777924 -2.295573 12 6 0 2.310343 3.960784 2.322263 13 6 0 3.710644 3.548788 2.806431 14 6 0 1.766481 5.156332 3.136629 15 6 0 1.484356 4.858421 4.613470 16 6 0 -0.174023 4.232647 0.442909 17 1 0 -0.955362 -0.561080 -0.017902 18 1 0 -0.969678 1.877573 -0.013029 19 1 0 3.329701 1.900470 0.001132 20 1 0 3.334359 -0.554350 -0.001796 21 1 0 0.370263 -2.448874 -0.013475 22 1 0 2.306973 5.357421 0.648362 23 1 0 3.283988 3.943967 0.379704 24 1 0 1.205490 5.236257 -1.542447 25 1 0 0.458258 3.748240 -2.096580 26 1 0 2.550981 4.170305 -3.316859 27 1 0 2.735262 2.695186 -2.364717 28 1 0 3.492583 4.202471 -1.828437 29 1 0 1.641153 3.105931 2.492840 30 1 0 3.723515 3.308812 3.873850 31 1 0 4.065913 2.663805 2.269155 32 1 0 4.434860 4.355747 2.637820 33 1 0 2.483092 5.986959 3.059763 34 1 0 0.842052 5.516079 2.671475 35 1 0 1.049666 5.731082 5.112158 36 1 0 0.775167 4.029230 4.720270 37 1 0 2.391931 4.589131 5.162210 38 1 0 -0.996688 3.974249 -0.231221 39 1 0 -0.433548 3.870168 1.441683 40 1 0 -0.125370 5.325499 0.479010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395683 0.000000 3 C 2.449868 1.402754 0.000000 4 C 2.769862 2.386537 1.407836 0.000000 5 C 2.407315 2.775413 2.453590 1.391706 0.000000 6 C 1.395552 2.418845 2.843617 2.414182 1.397022 7 O 2.430135 3.690852 4.210747 3.645158 2.367553 8 C 3.869519 2.576076 1.542472 2.578484 3.870034 9 C 4.952164 3.806253 2.564036 2.994986 4.352398 10 C 4.628309 3.428507 2.541421 3.330683 4.554616 11 C 5.141257 4.217639 3.163274 3.321449 4.428528 12 C 5.167976 4.185767 3.175488 3.472711 4.602649 13 C 5.878432 5.149053 4.044552 3.790447 4.721478 14 C 6.316736 5.231795 4.407907 4.946953 6.078676 15 C 6.890237 5.980575 5.377660 5.847703 6.772260 16 C 4.281398 2.898623 2.546817 3.850319 4.979472 17 H 1.088420 2.154525 3.427355 3.858218 3.397523 18 H 2.127083 1.083808 2.161438 3.382898 3.858624 19 H 3.853383 3.380430 2.163068 1.083989 2.124321 20 H 3.387088 3.860492 3.436512 2.161478 1.085097 21 H 2.457610 3.842442 4.641080 4.325972 3.172486 22 H 5.893940 4.654544 3.489136 4.027754 5.406084 23 H 5.170132 4.195501 2.811676 2.743378 4.068778 24 H 5.607694 4.327633 3.473581 4.310655 5.592826 25 H 4.330673 3.193083 2.745486 3.694701 4.715320 26 H 5.917965 5.028960 4.129054 4.332368 5.332708 27 H 4.520191 3.848461 2.884590 2.724034 3.602915 28 H 5.778650 4.853738 3.607207 3.538161 4.716660 29 H 4.335869 3.463892 2.724901 3.121520 4.064100 30 H 6.337289 5.725395 4.789409 4.534338 5.274689 31 H 5.389506 4.845320 3.715929 3.108128 3.886558 32 H 6.779322 5.971888 4.752520 4.477734 5.494645 33 H 7.195368 6.076560 5.103069 5.530962 6.734413 34 H 6.213554 5.007947 4.336182 5.156919 6.333033 35 H 7.778719 6.808936 6.263848 6.844070 7.807550 36 H 6.281254 5.482799 5.112149 5.646875 6.424649 37 H 7.337499 6.548050 5.853863 6.080230 6.917688 38 H 4.120733 2.789203 2.865867 4.259662 5.236881 39 H 4.176698 2.919159 2.783747 4.021590 5.014994 40 H 5.370536 3.982890 3.492807 4.694079 5.919828 6 7 8 9 10 6 C 0.000000 7 O 1.368079 0.000000 8 C 4.385459 5.752381 0.000000 9 C 5.181048 6.495482 1.557286 0.000000 10 C 5.100539 6.416297 1.565474 2.547731 0.000000 11 C 5.237259 6.434749 2.657158 3.143043 1.531822 12 C 5.350045 6.567111 2.653083 1.556195 3.991144 13 C 5.701808 6.759429 3.827157 2.544190 4.996462 14 C 6.693248 7.914843 3.574285 2.564187 4.805266 15 C 7.254402 8.348232 4.830147 3.952497 6.196235 16 C 5.160915 6.499058 1.545158 2.525538 2.481993 17 H 2.157530 2.696340 4.730083 5.895923 5.441323 18 H 3.383703 4.553068 2.789279 4.151865 3.562520 19 H 3.380906 4.490837 2.786001 2.692489 3.383970 20 H 2.144823 2.574657 4.739321 4.991766 5.338308 21 H 1.914046 0.966156 6.164502 7.043520 6.832137 22 H 6.215484 7.547044 2.157181 1.098804 2.690526 23 H 5.126972 6.372768 2.173865 1.093988 2.754849 24 H 6.151706 7.483300 2.164624 2.768549 1.098890 25 H 4.987199 6.250553 2.163733 3.483281 1.097574 26 H 6.057247 7.193689 3.576248 4.121123 2.164084 27 H 4.424910 5.529847 2.950900 3.555268 2.188311 28 H 5.729148 6.916127 2.968765 2.873548 2.195251 29 H 4.596683 5.778534 2.650736 2.167470 4.175741 30 H 6.143349 7.089382 4.698438 3.513003 5.982101 31 H 4.990663 5.968182 3.843788 2.787447 4.923990 32 H 6.580209 7.653874 4.286889 2.800411 5.216397 33 H 7.490522 8.724789 4.101909 2.845464 5.090011 34 H 6.800387 8.074973 3.314002 2.696730 4.454173 35 H 8.241893 9.350928 5.567973 4.731684 6.843404 36 H 6.719586 7.749413 4.806804 4.225623 6.283801 37 H 7.511206 8.521702 5.438191 4.377478 6.801536 38 H 5.187743 6.475129 2.198744 3.490886 2.663361 39 H 5.085306 6.364454 2.206039 2.862076 3.467681 40 H 6.209861 7.559388 2.176128 2.688545 2.748099 11 12 13 14 15 11 C 0.000000 12 C 4.630414 0.000000 13 C 5.226889 1.537856 0.000000 14 C 5.665745 1.545417 2.544208 0.000000 15 C 7.081180 2.595695 3.152282 1.532776 0.000000 16 C 3.923208 3.126973 4.598319 3.445995 4.531599 17 H 6.053339 6.048839 6.829310 7.074482 7.534774 18 H 4.642355 4.533420 5.713819 5.306333 6.025963 19 H 3.055275 3.266746 3.275938 4.782848 5.781732 20 H 4.957001 5.180376 4.986329 6.702227 7.349917 21 H 6.996064 7.092482 7.421723 8.349356 8.720458 22 H 3.353566 2.180035 3.146221 2.554221 4.080170 23 H 2.766751 2.172971 2.495437 3.372431 4.690381 24 H 2.152607 4.217051 5.294912 4.713264 6.173803 25 H 2.149430 4.795996 5.887047 5.575003 6.878238 26 H 1.095090 5.648141 6.263049 6.575348 8.031270 27 H 1.093561 4.873405 5.331115 6.104145 7.412115 28 H 1.094662 4.322547 4.685814 5.342393 6.779484 29 H 4.929149 1.098948 2.139452 2.152747 2.755518 30 H 6.288725 2.197622 1.094137 2.790485 2.821730 31 H 4.922605 2.183347 1.094567 3.500370 4.120265 32 H 5.295789 2.183837 1.097315 2.830192 3.586271 33 H 5.794197 2.163130 2.741484 1.099718 2.164504 34 H 5.547701 2.167203 3.480986 1.095608 2.148584 35 H 7.815844 3.536492 4.142413 2.178732 1.095072 36 H 7.253195 2.848138 3.537036 2.181967 1.096318 37 H 7.504608 2.909772 2.893269 2.194511 1.094223 38 H 4.150142 4.178147 5.618480 4.513850 5.514378 39 H 4.813253 2.883153 4.374946 3.060587 3.836044 40 H 4.184664 3.345554 4.825826 3.266598 4.461294 16 17 18 19 20 16 C 0.000000 17 H 4.878796 0.000000 18 H 2.527314 2.438700 0.000000 19 H 4.232056 4.941797 4.299463 0.000000 20 H 5.951626 4.289757 4.943593 2.454826 0.000000 21 H 6.719171 2.306744 4.529193 5.260730 3.517844 22 H 2.731789 6.790831 4.825269 3.662702 6.035500 23 H 3.470616 6.198840 4.745302 2.078770 4.514746 24 H 2.617620 6.372020 4.283834 4.245278 6.358995 25 H 2.661472 4.988934 3.143180 4.007473 5.583221 26 H 4.643855 6.750078 5.344805 4.094828 5.824575 27 H 4.325562 5.452661 4.463799 2.565575 4.062240 28 H 4.313227 6.764146 5.349077 2.945006 5.097940 29 H 2.960840 5.147104 3.821607 3.242366 4.742131 30 H 5.274052 7.212051 6.259579 4.139620 5.485991 31 H 4.875808 6.390909 5.584237 2.503721 4.006109 32 H 5.106329 7.764183 6.509791 3.768539 5.682229 33 H 4.121383 8.010730 6.184717 5.174104 7.272311 34 H 2.765160 6.884424 4.871103 5.137291 7.085766 35 H 5.054168 8.362353 6.722709 6.781942 8.418967 36 H 4.386133 6.820260 5.484363 5.773000 7.060919 37 H 5.383586 8.035085 6.740627 5.894492 7.349185 38 H 1.094531 4.540531 2.108171 4.803352 6.270471 39 H 1.093752 4.694533 2.524690 4.485192 5.988082 40 H 1.094530 5.965536 3.583734 4.888426 6.839117 21 22 23 24 25 21 H 0.000000 22 H 8.070137 0.000000 23 H 7.036533 1.739134 0.000000 24 H 7.880140 2.455115 3.112047 0.000000 25 H 6.538448 3.679935 3.762319 1.754883 0.000000 26 H 7.712419 4.146294 3.775328 2.468833 2.459005 27 H 6.130490 4.043460 3.064703 3.077884 2.523008 28 H 7.568577 2.978944 2.232985 2.526123 3.079830 29 H 6.225161 2.985737 2.804738 4.583845 4.782738 30 H 7.714048 4.075188 3.578499 6.276286 6.819167 31 H 6.708779 3.602278 2.412519 5.415519 5.766353 32 H 8.357822 3.080454 2.567715 5.355256 6.212647 33 H 9.223454 2.498438 3.463808 4.834890 5.974922 34 H 8.418551 2.502830 3.699568 4.238813 5.099696 35 H 9.677054 4.652518 5.530108 6.674797 7.499822 36 H 8.033562 4.548732 5.014176 6.392474 6.829996 37 H 8.967071 4.579554 4.907582 6.839506 7.558851 38 H 6.570576 3.687954 4.324157 2.856846 2.376450 39 H 6.534056 3.217412 3.866953 3.668472 3.650958 40 H 7.805707 2.438441 3.679975 2.421868 3.076042 26 27 28 29 30 26 H 0.000000 27 H 1.765363 0.000000 28 H 1.761547 1.770040 0.000000 29 H 5.976059 4.996163 4.827383 0.000000 30 H 7.336436 6.346093 5.776506 2.506906 0.000000 31 H 5.980645 4.821244 4.414348 2.474868 1.763041 32 H 6.248327 5.538184 4.567147 3.063961 1.769139 33 H 6.630697 6.350145 5.300751 3.054601 3.061675 34 H 6.371161 6.074941 5.385173 2.545444 3.823684 35 H 8.702775 8.243880 7.515075 3.755277 3.814481 36 H 8.232184 7.471191 7.092244 2.562003 3.150902 37 H 8.490896 7.769140 7.087318 3.144692 2.252155 38 H 4.705906 4.485004 4.770402 3.890076 6.290845 39 H 5.625053 5.090248 5.120412 2.448137 4.848889 40 H 4.786016 4.815449 4.435661 3.478879 5.514153 31 32 33 34 35 31 H 0.000000 32 H 1.770510 0.000000 33 H 3.764802 2.578426 0.000000 34 H 4.323264 3.775681 1.750860 0.000000 35 H 5.156414 4.412871 2.516448 2.458915 0.000000 36 H 4.324507 4.223335 3.083341 2.532342 1.767831 37 H 3.857313 3.255851 2.526364 3.076543 1.763018 38 H 5.796471 6.154563 5.195233 3.766145 5.985459 39 H 4.731298 5.036658 3.950415 2.418381 4.374392 40 H 5.277887 5.137760 3.728524 2.403982 4.797006 36 37 38 39 40 36 H 0.000000 37 H 1.767123 0.000000 38 H 5.259255 6.399212 0.000000 39 H 3.497917 4.726792 1.768210 0.000000 40 H 4.525436 5.367626 1.757697 1.771920 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.797885 -0.658011 1.258001 2 6 0 -1.607154 0.059130 1.383702 3 6 0 -0.805535 0.376610 0.277207 4 6 0 -1.269827 -0.067472 -0.975480 5 6 0 -2.453730 -0.784393 -1.121232 6 6 0 -3.228712 -1.085683 0.001397 7 8 0 -4.382080 -1.795683 -0.191684 8 6 0 0.481259 1.215765 0.415770 9 6 0 1.586225 0.739164 -0.572684 10 6 0 0.159703 2.723938 0.146093 11 6 0 -0.359156 3.115645 -1.240928 12 6 0 2.093177 -0.723089 -0.409710 13 6 0 2.178287 -1.422496 -1.776673 14 6 0 3.449207 -0.774060 0.329814 15 6 0 3.903993 -2.175773 0.751448 16 6 0 1.035009 1.153224 1.856937 17 1 0 -3.387846 -0.886072 2.143772 18 1 0 -1.310182 0.369032 2.378895 19 1 0 -0.696708 0.145094 -1.870680 20 1 0 -2.788478 -1.119513 -2.097487 21 1 0 -4.812630 -1.933054 0.662257 22 1 0 2.435598 1.428978 -0.472222 23 1 0 1.229123 0.878401 -1.597331 24 1 0 1.073864 3.296807 0.355114 25 1 0 -0.575862 3.041514 0.896265 26 1 0 -0.547997 4.193763 -1.275890 27 1 0 -1.297667 2.608861 -1.482259 28 1 0 0.360817 2.888837 -2.033698 29 1 0 1.359993 -1.275283 0.194616 30 1 0 2.515581 -2.459614 -1.688614 31 1 0 1.201206 -1.438343 -2.269765 32 1 0 2.879181 -0.899562 -2.439537 33 1 0 4.215630 -0.316955 -0.312861 34 1 0 3.394161 -0.142627 1.223469 35 1 0 4.840219 -2.129164 1.317568 36 1 0 3.154948 -2.658116 1.390345 37 1 0 4.076067 -2.831109 -0.107766 38 1 0 0.361632 1.639022 2.570072 39 1 0 1.196059 0.125743 2.195522 40 1 0 1.990761 1.683821 1.911718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6588597 0.3266970 0.2783441 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17558 -10.24408 -10.19818 -10.18584 -10.18528 Alpha occ. eigenvalues -- -10.18463 -10.18390 -10.18031 -10.17916 -10.17721 Alpha occ. eigenvalues -- -10.17293 -10.17204 -10.17069 -10.16846 -10.16788 Alpha occ. eigenvalues -- -10.16572 -1.05551 -0.85237 -0.81695 -0.78737 Alpha occ. eigenvalues -- -0.74344 -0.73430 -0.72335 -0.71318 -0.67286 Alpha occ. eigenvalues -- -0.63469 -0.61962 -0.60961 -0.59790 -0.55325 Alpha occ. eigenvalues -- -0.54040 -0.53905 -0.48128 -0.46006 -0.45528 Alpha occ. eigenvalues -- -0.44865 -0.43644 -0.42947 -0.42373 -0.41648 Alpha occ. eigenvalues -- -0.40807 -0.40363 -0.40223 -0.39925 -0.38574 Alpha occ. eigenvalues -- -0.37582 -0.37093 -0.36316 -0.35789 -0.35331 Alpha occ. eigenvalues -- -0.34368 -0.33630 -0.33234 -0.32273 -0.31981 Alpha occ. eigenvalues -- -0.31447 -0.30483 -0.29751 -0.29097 -0.24653 Alpha occ. eigenvalues -- -0.21246 Alpha virt. eigenvalues -- 0.00075 0.01686 0.07188 0.07997 0.09793 Alpha virt. eigenvalues -- 0.10679 0.11413 0.11952 0.13106 0.13837 Alpha virt. eigenvalues -- 0.14921 0.15136 0.15484 0.16273 0.16364 Alpha virt. eigenvalues -- 0.16484 0.17726 0.17906 0.18523 0.18754 Alpha virt. eigenvalues -- 0.19029 0.19696 0.20402 0.20647 0.21795 Alpha virt. eigenvalues -- 0.23206 0.24288 0.24325 0.24763 0.25354 Alpha virt. eigenvalues -- 0.26301 0.26470 0.27262 0.28107 0.28334 Alpha virt. eigenvalues -- 0.29281 0.31168 0.34146 0.35406 0.35721 Alpha virt. eigenvalues -- 0.38234 0.48169 0.49541 0.49950 0.50839 Alpha virt. eigenvalues -- 0.51632 0.51792 0.52830 0.54003 0.54216 Alpha virt. eigenvalues -- 0.54821 0.55699 0.57650 0.58394 0.59358 Alpha virt. eigenvalues -- 0.59879 0.60751 0.61156 0.61391 0.62406 Alpha virt. eigenvalues -- 0.62910 0.63697 0.64505 0.64837 0.66484 Alpha virt. eigenvalues -- 0.66785 0.67553 0.69806 0.71213 0.71499 Alpha virt. eigenvalues -- 0.74080 0.74428 0.76797 0.77808 0.79565 Alpha virt. eigenvalues -- 0.79908 0.81055 0.82170 0.82405 0.83392 Alpha virt. eigenvalues -- 0.84072 0.85155 0.85701 0.86275 0.86606 Alpha virt. eigenvalues -- 0.87012 0.87949 0.88180 0.88966 0.89776 Alpha virt. eigenvalues -- 0.89946 0.91449 0.91631 0.92230 0.93167 Alpha virt. eigenvalues -- 0.93526 0.94222 0.94571 0.95053 0.96789 Alpha virt. eigenvalues -- 0.97357 0.98036 0.99140 0.99948 1.00157 Alpha virt. eigenvalues -- 1.01035 1.03620 1.04238 1.05106 1.05893 Alpha virt. eigenvalues -- 1.06165 1.07764 1.10379 1.11840 1.15751 Alpha virt. eigenvalues -- 1.18547 1.19592 1.21813 1.22530 1.25817 Alpha virt. eigenvalues -- 1.27157 1.28913 1.31295 1.33591 1.35864 Alpha virt. eigenvalues -- 1.37689 1.39335 1.40014 1.41179 1.42241 Alpha virt. eigenvalues -- 1.43679 1.46125 1.47746 1.49742 1.53415 Alpha virt. eigenvalues -- 1.56216 1.58559 1.59184 1.59433 1.61719 Alpha virt. eigenvalues -- 1.65088 1.66404 1.68194 1.70409 1.71827 Alpha virt. eigenvalues -- 1.73898 1.76817 1.78352 1.79395 1.81002 Alpha virt. eigenvalues -- 1.82849 1.84117 1.84420 1.85447 1.86018 Alpha virt. eigenvalues -- 1.87447 1.88510 1.88759 1.89580 1.90305 Alpha virt. eigenvalues -- 1.91493 1.91889 1.93300 1.95030 1.95455 Alpha virt. eigenvalues -- 1.97243 1.99357 1.99624 2.00274 2.00609 Alpha virt. eigenvalues -- 2.01700 2.05283 2.05670 2.06221 2.06483 Alpha virt. eigenvalues -- 2.07076 2.07292 2.09222 2.10837 2.11458 Alpha virt. eigenvalues -- 2.12065 2.12466 2.13046 2.13875 2.14753 Alpha virt. eigenvalues -- 2.15758 2.16083 2.17861 2.18934 2.21076 Alpha virt. eigenvalues -- 2.21457 2.25023 2.25531 2.27564 2.28096 Alpha virt. eigenvalues -- 2.28604 2.29509 2.30677 2.31965 2.32367 Alpha virt. eigenvalues -- 2.34239 2.36168 2.36748 2.39302 2.39979 Alpha virt. eigenvalues -- 2.40593 2.41503 2.41698 2.43151 2.44080 Alpha virt. eigenvalues -- 2.46793 2.48088 2.48934 2.49559 2.51838 Alpha virt. eigenvalues -- 2.53081 2.54488 2.56430 2.57322 2.58558 Alpha virt. eigenvalues -- 2.60409 2.61193 2.63005 2.64152 2.64951 Alpha virt. eigenvalues -- 2.65965 2.69544 2.70371 2.71142 2.71588 Alpha virt. eigenvalues -- 2.73008 2.74260 2.74858 2.75386 2.76186 Alpha virt. eigenvalues -- 2.77343 2.78077 2.79324 2.80742 2.81772 Alpha virt. eigenvalues -- 2.83234 2.85069 2.85751 2.87668 2.88876 Alpha virt. eigenvalues -- 2.89894 2.90386 2.90433 2.92063 2.92355 Alpha virt. eigenvalues -- 2.93179 2.95362 2.95832 2.98454 3.02715 Alpha virt. eigenvalues -- 3.07068 3.09003 3.18610 3.20269 3.21511 Alpha virt. eigenvalues -- 3.22381 3.24201 3.26715 3.31285 3.32539 Alpha virt. eigenvalues -- 3.33688 3.35179 3.36690 3.38676 3.41542 Alpha virt. eigenvalues -- 3.43077 3.45727 3.46434 3.47032 3.47640 Alpha virt. eigenvalues -- 3.48584 3.50259 3.51711 3.52372 3.55413 Alpha virt. eigenvalues -- 3.57215 3.58178 3.83547 4.06151 4.16333 Alpha virt. eigenvalues -- 4.18884 4.28622 4.31128 4.36780 4.45114 Alpha virt. eigenvalues -- 4.46223 4.49420 4.53216 4.60132 4.62393 Alpha virt. eigenvalues -- 4.68134 4.76332 4.78728 4.87799 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059141 0.457288 -0.031265 -0.045428 -0.063520 0.502524 2 C 0.457288 4.934241 0.543722 -0.040953 -0.042303 -0.008253 3 C -0.031265 0.543722 4.781946 0.522059 -0.029083 -0.033445 4 C -0.045428 -0.040953 0.522059 4.919074 0.511650 -0.020406 5 C -0.063520 -0.042303 -0.029083 0.511650 4.910628 0.538250 6 C 0.502524 -0.008253 -0.033445 -0.020406 0.538250 4.538482 7 O -0.061789 0.004539 0.000258 0.002915 -0.051738 0.268190 8 C 0.006901 -0.052720 0.355420 -0.055588 0.005658 0.000254 9 C -0.000151 0.003714 -0.048072 -0.006335 0.000368 -0.000015 10 C -0.000079 -0.003155 -0.048551 -0.005381 -0.000017 0.000030 11 C 0.000022 -0.000174 -0.007892 -0.002135 -0.000286 0.000004 12 C 0.000004 0.000036 -0.006486 -0.001942 -0.000067 0.000005 13 C 0.000000 0.000008 0.000292 -0.001953 -0.000121 0.000003 14 C 0.000000 -0.000007 0.000022 0.000093 0.000002 0.000000 15 C 0.000000 0.000001 0.000015 -0.000001 0.000000 0.000000 16 C 0.000208 -0.010341 -0.047029 0.005129 -0.000139 -0.000010 17 H 0.353253 -0.029050 0.003811 0.000671 0.005062 -0.048000 18 H -0.039052 0.362368 -0.042791 0.006159 0.000558 0.003903 19 H 0.000512 0.006091 -0.045957 0.365874 -0.039986 0.004909 20 H 0.006715 0.000264 0.004029 -0.036935 0.356877 -0.037810 21 H -0.006513 0.000707 -0.000042 -0.000167 0.006277 -0.036800 22 H 0.000002 -0.000089 0.005532 0.000121 -0.000007 0.000000 23 H 0.000011 -0.000340 -0.012935 0.001737 0.000253 -0.000011 24 H 0.000003 0.000023 0.005945 0.000020 0.000003 0.000000 25 H -0.000074 0.003118 -0.006134 -0.000180 -0.000008 -0.000014 26 H -0.000001 0.000001 0.000248 0.000033 0.000003 0.000000 27 H -0.000068 0.000099 0.004509 0.006279 0.000470 -0.000018 28 H 0.000000 0.000000 -0.000555 0.000059 0.000011 -0.000001 29 H -0.000017 0.000805 0.006677 0.001463 -0.000174 -0.000025 30 H 0.000000 -0.000001 -0.000025 0.000052 0.000003 0.000000 31 H -0.000006 -0.000005 0.000287 0.001704 0.000328 0.000002 32 H 0.000000 0.000000 0.000010 0.000016 0.000000 0.000000 33 H 0.000000 0.000000 -0.000012 -0.000002 0.000000 0.000000 34 H 0.000000 -0.000005 0.000077 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.000001 -0.000012 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000223 0.001126 -0.008907 -0.000263 0.000005 -0.000006 39 H -0.000107 0.001299 -0.003658 0.000061 -0.000009 -0.000003 40 H -0.000007 0.000328 0.004700 -0.000103 0.000002 0.000000 7 8 9 10 11 12 1 C -0.061789 0.006901 -0.000151 -0.000079 0.000022 0.000004 2 C 0.004539 -0.052720 0.003714 -0.003155 -0.000174 0.000036 3 C 0.000258 0.355420 -0.048072 -0.048551 -0.007892 -0.006486 4 C 0.002915 -0.055588 -0.006335 -0.005381 -0.002135 -0.001942 5 C -0.051738 0.005658 0.000368 -0.000017 -0.000286 -0.000067 6 C 0.268190 0.000254 -0.000015 0.000030 0.000004 0.000005 7 O 8.111207 0.000001 0.000000 0.000000 0.000000 0.000000 8 C 0.000001 4.972557 0.366688 0.366185 -0.035334 -0.024305 9 C 0.000000 0.366688 5.027002 -0.048862 -0.006522 0.356042 10 C 0.000000 0.366185 -0.048862 4.943148 0.366477 0.004020 11 C 0.000000 -0.035334 -0.006522 0.366477 4.946429 0.000179 12 C 0.000000 -0.024305 0.356042 0.004020 0.000179 4.862814 13 C 0.000000 0.001852 -0.036553 -0.000140 -0.000010 0.373183 14 C 0.000000 -0.001423 -0.030179 -0.000048 -0.000001 0.384640 15 C 0.000000 -0.000011 0.004147 0.000001 0.000000 -0.041344 16 C 0.000000 0.359760 -0.057233 -0.051972 0.004909 -0.004172 17 H -0.006284 -0.000155 0.000002 0.000000 0.000000 0.000000 18 H -0.000062 -0.013792 0.000207 0.000239 0.000005 -0.000024 19 H -0.000065 -0.009988 0.001968 -0.000151 0.000067 -0.000437 20 H -0.001401 -0.000131 0.000007 0.000000 -0.000001 -0.000002 21 H 0.296443 -0.000001 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 -0.030129 0.363895 -0.004735 -0.000486 -0.042114 23 H 0.000000 -0.027992 0.368136 -0.006621 0.001557 -0.042008 24 H 0.000000 -0.035450 -0.007719 0.370706 -0.040599 0.000013 25 H 0.000000 -0.031149 0.005529 0.371990 -0.039576 -0.000131 26 H 0.000000 0.003948 0.000172 -0.026401 0.375745 -0.000002 27 H 0.000000 -0.005753 -0.000518 -0.033695 0.383267 -0.000014 28 H 0.000000 -0.005162 0.001943 -0.035113 0.384796 -0.000070 29 H 0.000000 -0.005587 -0.055729 0.000494 -0.000011 0.391595 30 H 0.000000 -0.000117 0.004643 0.000002 0.000000 -0.030175 31 H 0.000000 -0.000036 -0.005510 0.000000 -0.000006 -0.029280 32 H 0.000000 0.000070 -0.006935 0.000006 -0.000003 -0.034184 33 H 0.000000 0.000122 -0.006093 0.000007 0.000000 -0.036240 34 H 0.000000 -0.000683 -0.004211 -0.000083 -0.000001 -0.039085 35 H 0.000000 0.000000 -0.000139 0.000000 0.000000 0.004001 36 H 0.000000 0.000014 0.000003 0.000000 0.000000 -0.004892 37 H 0.000000 -0.000005 0.000036 0.000000 0.000000 -0.004557 38 H 0.000000 -0.022693 0.005731 -0.008095 0.000078 0.000010 39 H 0.000000 -0.025233 -0.005532 0.005105 -0.000171 0.002459 40 H 0.000000 -0.027946 -0.006632 -0.005127 -0.000020 -0.000933 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000208 0.353253 -0.039052 2 C 0.000008 -0.000007 0.000001 -0.010341 -0.029050 0.362368 3 C 0.000292 0.000022 0.000015 -0.047029 0.003811 -0.042791 4 C -0.001953 0.000093 -0.000001 0.005129 0.000671 0.006159 5 C -0.000121 0.000002 0.000000 -0.000139 0.005062 0.000558 6 C 0.000003 0.000000 0.000000 -0.000010 -0.048000 0.003903 7 O 0.000000 0.000000 0.000000 0.000000 -0.006284 -0.000062 8 C 0.001852 -0.001423 -0.000011 0.359760 -0.000155 -0.013792 9 C -0.036553 -0.030179 0.004147 -0.057233 0.000002 0.000207 10 C -0.000140 -0.000048 0.000001 -0.051972 0.000000 0.000239 11 C -0.000010 -0.000001 0.000000 0.004909 0.000000 0.000005 12 C 0.373183 0.384640 -0.041344 -0.004172 0.000000 -0.000024 13 C 4.969329 -0.051946 -0.004517 0.000121 0.000000 0.000001 14 C -0.051946 4.910900 0.364326 -0.001197 0.000000 -0.000001 15 C -0.004517 0.364326 4.932047 -0.000129 0.000000 0.000000 16 C 0.000121 -0.001197 -0.000129 5.014649 0.000010 0.004741 17 H 0.000000 0.000000 0.000000 0.000010 0.651344 -0.007126 18 H 0.000001 -0.000001 0.000000 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-0.000001 35 H 0.000111 -0.026384 0.377401 0.000004 0.000000 0.000000 36 H -0.000512 -0.036233 0.385570 -0.000016 0.000000 0.000000 37 H 0.001627 -0.033759 0.386988 0.000002 0.000000 0.000000 38 H 0.000000 0.000141 -0.000002 0.368671 0.000006 0.001408 39 H -0.000042 -0.001840 0.000207 0.374090 0.000000 0.001043 40 H -0.000009 -0.000929 0.000013 0.372783 0.000000 -0.000199 19 20 21 22 23 24 1 C 0.000512 0.006715 -0.006513 0.000002 0.000011 0.000003 2 C 0.006091 0.000264 0.000707 -0.000089 -0.000340 0.000023 3 C -0.045957 0.004029 -0.000042 0.005532 -0.012935 0.005945 4 C 0.365874 -0.036935 -0.000167 0.000121 0.001737 0.000020 5 C -0.039986 0.356877 0.006277 -0.000007 0.000253 0.000003 6 C 0.004909 -0.037810 -0.036800 0.000000 -0.000011 0.000000 7 O -0.000065 -0.001401 0.296443 0.000000 0.000000 0.000000 8 C -0.009988 -0.000131 -0.000001 -0.030129 -0.027992 -0.035450 9 C 0.001968 0.000007 0.000000 0.363895 0.368136 -0.007719 10 C -0.000151 0.000000 0.000000 -0.004735 -0.006621 0.370706 11 C 0.000067 -0.000001 0.000000 -0.000486 0.001557 -0.040599 12 C -0.000437 -0.000002 0.000000 -0.042114 -0.042008 0.000013 13 C 0.000089 0.000000 0.000000 0.001381 -0.008985 0.000000 14 C 0.000011 0.000000 0.000000 -0.009551 0.003423 -0.000026 15 C 0.000000 0.000000 0.000000 0.000324 -0.000189 0.000000 16 C 0.000090 0.000002 0.000000 -0.009105 0.006481 -0.005943 17 H 0.000016 -0.000198 0.006364 0.000000 0.000000 0.000000 18 H -0.000203 0.000017 -0.000014 -0.000007 -0.000005 -0.000040 19 H 0.638318 -0.007093 0.000006 -0.000183 0.001093 -0.000037 20 H -0.007093 0.623564 -0.000349 0.000000 0.000008 0.000000 21 H 0.000006 -0.000349 0.418367 0.000000 0.000000 0.000000 22 H -0.000183 0.000000 0.000000 0.656175 -0.036055 0.004975 23 H 0.001093 0.000008 0.000000 -0.036055 0.654351 -0.000258 24 H -0.000037 0.000000 0.000000 0.004975 -0.000258 0.657403 25 H 0.000038 0.000000 0.000000 0.000016 0.000010 -0.037020 26 H 0.000032 0.000000 0.000000 -0.000048 -0.000120 -0.003585 27 H 0.000377 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0.004509 -0.000555 0.006677 -0.000025 4 C -0.000180 0.000033 0.006279 0.000059 0.001463 0.000052 5 C -0.000008 0.000003 0.000470 0.000011 -0.000174 0.000003 6 C -0.000014 0.000000 -0.000018 -0.000001 -0.000025 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C -0.031149 0.003948 -0.005753 -0.005162 -0.005587 -0.000117 9 C 0.005529 0.000172 -0.000518 0.001943 -0.055729 0.004643 10 C 0.371990 -0.026401 -0.033695 -0.035113 0.000494 0.000002 11 C -0.039576 0.375745 0.383267 0.384796 -0.000011 0.000000 12 C -0.000131 -0.000002 -0.000014 -0.000070 0.391595 -0.030175 13 C 0.000002 0.000000 0.000002 -0.000002 -0.046216 0.377561 14 C 0.000001 0.000000 0.000000 0.000000 -0.047003 -0.004836 15 C 0.000000 0.000000 0.000000 0.000000 -0.005495 0.001511 16 C -0.007503 -0.000138 0.000092 0.000048 -0.002387 0.000005 17 H 0.000003 0.000000 0.000000 0.000000 -0.000002 0.000000 18 H 0.000148 0.000001 -0.000002 -0.000001 -0.000032 0.000000 19 H 0.000038 0.000032 0.000377 0.000056 -0.000261 -0.000032 20 H 0.000000 0.000000 -0.000010 0.000000 -0.000001 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000016 -0.000048 0.000054 0.000537 0.005629 -0.000230 23 H 0.000010 -0.000120 0.000176 0.003510 0.003034 0.000349 24 H -0.037020 -0.003585 0.005595 -0.004455 -0.000010 0.000000 25 H 0.648671 -0.003953 -0.004480 0.005491 -0.000008 0.000000 26 H -0.003953 0.616892 -0.029813 -0.032058 0.000000 0.000000 27 H -0.004480 -0.029813 0.591860 -0.033232 0.000000 0.000000 28 H 0.005491 -0.032058 -0.033232 0.612790 0.000002 0.000000 29 H -0.000008 0.000000 0.000000 0.000002 0.651962 -0.003331 30 H 0.000000 0.000000 0.000000 0.000000 -0.003331 0.616472 31 H 0.000000 0.000000 -0.000006 -0.000005 -0.003894 -0.030190 32 H 0.000000 0.000000 0.000000 0.000002 0.005963 -0.033612 33 H 0.000000 0.000000 0.000000 0.000000 0.006484 -0.000065 34 H 0.000004 0.000000 0.000000 0.000000 -0.003302 0.000010 35 H 0.000000 0.000000 0.000000 0.000000 0.000035 -0.000131 36 H 0.000000 0.000000 0.000000 0.000000 0.005693 0.000406 37 H 0.000000 0.000000 0.000000 0.000000 -0.000270 0.002885 38 H 0.006349 -0.000009 -0.000003 0.000006 -0.000134 0.000000 39 H -0.000046 0.000002 0.000002 0.000001 0.003025 0.000003 40 H -0.000256 -0.000002 0.000000 -0.000002 0.000248 0.000000 31 32 33 34 35 36 1 C -0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 2 C -0.000005 0.000000 0.000000 -0.000005 0.000000 -0.000001 3 C 0.000287 0.000010 -0.000012 0.000077 0.000000 -0.000012 4 C 0.001704 0.000016 -0.000002 0.000000 0.000000 0.000000 5 C 0.000328 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C -0.000036 0.000070 0.000122 -0.000683 0.000000 0.000014 9 C -0.005510 -0.006935 -0.006093 -0.004211 -0.000139 0.000003 10 C 0.000000 0.000006 0.000007 -0.000083 0.000000 0.000000 11 C -0.000006 -0.000003 0.000000 -0.000001 0.000000 0.000000 12 C -0.029280 -0.034184 -0.036240 -0.039085 0.004001 -0.004892 13 C 0.375379 0.378253 -0.009171 0.005717 0.000111 -0.000512 14 C 0.005058 -0.006168 0.375682 0.380764 -0.026384 -0.036233 15 C 0.000088 -0.000268 -0.039621 -0.038319 0.377401 0.385570 16 C 0.000008 -0.000010 -0.000007 0.001566 0.000004 -0.000016 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 19 H 0.002144 -0.000018 -0.000001 -0.000001 0.000000 0.000000 20 H 0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000018 0.001551 0.004563 0.001387 -0.000011 0.000019 23 H 0.002392 0.001986 0.000223 0.000010 0.000003 -0.000001 24 H -0.000001 0.000000 0.000000 -0.000010 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000004 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H -0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 28 H -0.000005 0.000002 0.000000 0.000000 0.000000 0.000000 29 H -0.003894 0.005963 0.006484 -0.003302 0.000035 0.005693 30 H -0.030190 -0.033612 -0.000065 0.000010 -0.000131 0.000406 31 H 0.615093 -0.032984 -0.000003 -0.000209 0.000001 -0.000023 32 H -0.032984 0.623819 0.006098 -0.000012 -0.000017 0.000064 33 H -0.000003 0.006098 0.653224 -0.039101 -0.002521 0.005571 34 H -0.000209 -0.000012 -0.039101 0.643775 -0.004125 -0.004455 35 H 0.000001 -0.000017 -0.002521 -0.004125 0.618065 -0.032219 36 H -0.000023 0.000064 0.005571 -0.004455 -0.032219 0.612957 37 H -0.000168 0.000243 -0.005222 0.005333 -0.032001 -0.033870 38 H 0.000000 0.000000 -0.000005 0.000004 0.000000 -0.000002 39 H -0.000002 0.000003 0.000063 0.000906 -0.000012 0.000281 40 H 0.000000 0.000001 0.000070 0.002719 -0.000002 0.000001 37 38 39 40 1 C 0.000000 0.000223 -0.000107 -0.000007 2 C 0.000000 0.001126 0.001299 0.000328 3 C 0.000000 -0.008907 -0.003658 0.004700 4 C 0.000000 -0.000263 0.000061 -0.000103 5 C 0.000000 0.000005 -0.000009 0.000002 6 C 0.000000 -0.000006 -0.000003 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 8 C -0.000005 -0.022693 -0.025233 -0.027946 9 C 0.000036 0.005731 -0.005532 -0.006632 10 C 0.000000 -0.008095 0.005105 -0.005127 11 C 0.000000 0.000078 -0.000171 -0.000020 12 C -0.004557 0.000010 0.002459 -0.000933 13 C 0.001627 0.000000 -0.000042 -0.000009 14 C -0.033759 0.000141 -0.001840 -0.000929 15 C 0.386988 -0.000002 0.000207 0.000013 16 C 0.000002 0.368671 0.374090 0.372783 17 H 0.000000 0.000006 0.000000 0.000000 18 H 0.000000 0.001408 0.001043 -0.000199 19 H 0.000000 0.000001 0.000003 -0.000007 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 -0.000003 -0.000045 0.004832 23 H 0.000003 -0.000190 -0.000073 0.000010 24 H 0.000000 -0.000125 0.000025 0.004217 25 H 0.000000 0.006349 -0.000046 -0.000256 26 H 0.000000 -0.000009 0.000002 -0.000002 27 H 0.000000 -0.000003 0.000002 0.000000 28 H 0.000000 0.000006 0.000001 -0.000002 29 H -0.000270 -0.000134 0.003025 0.000248 30 H 0.002885 0.000000 0.000003 0.000000 31 H -0.000168 0.000000 -0.000002 0.000000 32 H 0.000243 0.000000 0.000003 0.000001 33 H -0.005222 -0.000005 0.000063 0.000070 34 H 0.005333 0.000004 0.000906 0.002719 35 H -0.032001 0.000000 -0.000012 -0.000002 36 H -0.033870 -0.000002 0.000281 0.000001 37 H 0.607995 0.000000 -0.000006 0.000000 38 H 0.000000 0.625678 -0.034537 -0.031006 39 H -0.000006 -0.034537 0.606980 -0.031721 40 H 0.000000 -0.031006 -0.031721 0.617779 Mulliken atomic charges: 1 1 C -0.138731 2 C -0.132385 3 C 0.133291 4 C -0.127397 5 C -0.108947 6 C 0.328260 7 O -0.562215 8 C -0.028047 9 C -0.177294 10 C -0.150184 11 C -0.330307 12 C -0.036540 13 C -0.324737 14 C -0.173533 15 C -0.322746 16 C -0.316038 17 H 0.070274 18 H 0.078319 19 H 0.082725 20 H 0.092435 21 H 0.315722 22 H 0.081822 23 H 0.087027 24 H 0.086349 25 H 0.089163 26 H 0.099054 27 H 0.114828 28 H 0.101402 29 H 0.090777 30 H 0.098842 31 H 0.099851 32 H 0.096124 33 H 0.085954 34 H 0.091328 35 H 0.097941 36 H 0.101655 37 H 0.104744 38 H 0.096541 39 H 0.107477 40 H 0.097195 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.068457 2 C -0.054065 3 C 0.133291 4 C -0.044671 5 C -0.016512 6 C 0.328260 7 O -0.246493 8 C -0.028047 9 C -0.008446 10 C 0.025328 11 C -0.015023 12 C 0.054237 13 C -0.029920 14 C 0.003749 15 C -0.018406 16 C -0.014824 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 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4477.4749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2083 Y= 0.2097 Z= 1.3944 Tot= 1.4254 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.7643 YY= -101.5855 ZZ= -96.4949 XY= 2.9368 XZ= -7.3591 YZ= -2.2358 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5173 YY= -3.3039 ZZ= 1.7866 XY= 2.9368 XZ= -7.3591 YZ= -2.2358 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.2450 YYY= -3.8777 ZZZ= 1.4818 XYY= -6.5665 XXY= -16.2224 XXZ= 36.8731 XZZ= -17.5430 YZZ= -5.3918 YYZ= 5.8532 XYZ= 13.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3371.6696 YYYY= -1600.1185 ZZZZ= -857.3192 XXXY= 133.3862 XXXZ= -182.0608 YYYX= 38.8505 YYYZ= -7.8757 ZZZX= -5.2944 ZZZY= 2.0446 XXYY= -843.7813 XXZZ= -699.4857 YYZZ= -414.0725 XXYZ= -69.9192 YYXZ= -30.1400 ZZXY= 29.2229 N-N= 1.146311948269D+03 E-N=-3.824912558967D+03 KE= 6.548634933763D+02 1\1\GINC-CH-135-48\FOpt\RB3LYP\6-31G(d,p)\C15H24O1\CONDOR_JOB\02-Feb-2 009\0\\# b3lyp/6-31G(d,p) opt freq\\Geometry optimization and vibratio nal frequencies for literature compound\\0,1\C,-0.0104313763,-0.020930 6226,-0.0160981537\C,-0.0095708181,1.3747475948,-0.0124868727\C,1.1779 527899,2.1213768364,-0.0053967346\C,2.3769364651,1.3835160154,-0.00431 75695\C,2.396831397,-0.0080448354,-0.0069636\C,1.1961396541,-0.7221725 82,-0.0125713482\O,1.2666637961,-2.0884317963,-0.0111189028\C,1.172854 6352,3.6630092985,-0.0560349401\C,2.3263124925,4.2688824051,0.79695512 19\C,1.3172981592,4.1430751067,-1.5390659343\C,2.5982509964,3.77792429 93,-2.2955728891\C,2.3103430686,3.9607840138,2.3222630929\C,3.71064396 33,3.5487881954,2.8064313288\C,1.7664811837,5.1563320252,3.1366293553\ C,1.4843560942,4.8584209021,4.613469894\C,-0.1740233766,4.2326466967,0 .442909018\H,-0.9553616557,-0.5610799702,-0.0179016165\H,-0.969677979, 1.8775732482,-0.0130290727\H,3.3297012075,1.9004703181,0.001132095\H,3 .3343594984,-0.5543495617,-0.0017963865\H,0.3702633673,-2.4488740308,- 0.0134748014\H,2.306973227,5.357420687,0.6483615859\H,3.2839879091,3.9 439667617,0.3797040985\H,1.2054902378,5.2362570941,-1.5424474998\H,0.4 582576693,3.748240157,-2.0965804586\H,2.5509808762,4.1703046667,-3.316 8585806\H,2.735261677,2.6951859033,-2.3647172217\H,3.4925827498,4.2024 710425,-1.8284369726\H,1.6411529393,3.1059305639,2.4928400121\H,3.7235 150008,3.3088122129,3.8738495247\H,4.0659131642,2.6638046345,2.2691554 29\H,4.434859516,4.3557474459,2.6378204269\H,2.4830923005,5.9869586823 ,3.0597628753\H,0.8420515925,5.5160785236,2.6714751095\H,1.0496659287, 5.7310817023,5.1121581133\H,0.7751673756,4.0292298022,4.7202702254\H,2 .3919311725,4.5891308988,5.1622097272\H,-0.9966880992,3.9742486992,-0. 2312207828\H,-0.4335484492,3.8701680517,1.4416834537\H,-0.1253703508,5 .3254989136,0.4790098507\\Version=EM64L-G03RevE.01\State=1-A\HF=-661.3 142423\RMSD=6.331e-09\RMSF=5.155e-06\Thermal=0.\Dipole=-0.5581882,0.02 23747,-0.0490446\PG=C01 [X(C15H24O1)]\\@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 7 hours 24 minutes 12.1 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 2 22:12:20 2009. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 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=1,46=1/3; 99//99; ---------------------------------------------------------------------- Geometry optimization and vibrational frequencies for literature compo und ---------------------------------------------------------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.0104313763,-0.0209306226,-0.0160981537 C,0,-0.0095708181,1.3747475948,-0.0124868727 C,0,1.1779527899,2.1213768364,-0.0053967346 C,0,2.3769364651,1.3835160154,-0.0043175695 C,0,2.396831397,-0.0080448354,-0.0069636 C,0,1.1961396541,-0.722172582,-0.0125713482 O,0,1.2666637961,-2.0884317963,-0.0111189028 C,0,1.1728546352,3.6630092985,-0.0560349401 C,0,2.3263124925,4.2688824051,0.7969551219 C,0,1.3172981592,4.1430751067,-1.5390659343 C,0,2.5982509964,3.7779242993,-2.2955728891 C,0,2.3103430686,3.9607840138,2.3222630929 C,0,3.7106439633,3.5487881954,2.8064313288 C,0,1.7664811837,5.1563320252,3.1366293553 C,0,1.4843560942,4.8584209021,4.613469894 C,0,-0.1740233766,4.2326466967,0.442909018 H,0,-0.9553616557,-0.5610799702,-0.0179016165 H,0,-0.969677979,1.8775732482,-0.0130290727 H,0,3.3297012075,1.9004703181,0.001132095 H,0,3.3343594984,-0.5543495617,-0.0017963865 H,0,0.3702633673,-2.4488740308,-0.0134748014 H,0,2.306973227,5.357420687,0.6483615859 H,0,3.2839879091,3.9439667617,0.3797040985 H,0,1.2054902378,5.2362570941,-1.5424474998 H,0,0.4582576693,3.748240157,-2.0965804586 H,0,2.5509808762,4.1703046667,-3.3168585806 H,0,2.735261677,2.6951859033,-2.3647172217 H,0,3.4925827498,4.2024710425,-1.8284369726 H,0,1.6411529393,3.1059305639,2.4928400121 H,0,3.7235150008,3.3088122129,3.8738495247 H,0,4.0659131642,2.6638046345,2.269155429 H,0,4.434859516,4.3557474459,2.6378204269 H,0,2.4830923005,5.9869586823,3.0597628753 H,0,0.8420515925,5.5160785236,2.6714751095 H,0,1.0496659287,5.7310817023,5.1121581133 H,0,0.7751673756,4.0292298022,4.7202702254 H,0,2.3919311725,4.5891308988,5.1622097272 H,0,-0.9966880992,3.9742486992,-0.2312207828 H,0,-0.4335484492,3.8701680517,1.4416834537 H,0,-0.1253703508,5.3254989136,0.4790098507 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3957 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3956 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4028 calculate D2E/DX2 analytically ! ! R5 R(2,18) 1.0838 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4078 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.5425 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3917 calculate D2E/DX2 analytically ! ! R9 R(4,19) 1.084 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.397 calculate D2E/DX2 analytically ! ! R11 R(5,20) 1.0851 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3681 calculate D2E/DX2 analytically ! ! R13 R(7,21) 0.9662 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.5573 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.5655 calculate D2E/DX2 analytically ! ! R16 R(8,16) 1.5452 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.5562 calculate D2E/DX2 analytically ! ! R18 R(9,22) 1.0988 calculate D2E/DX2 analytically ! ! R19 R(9,23) 1.094 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.5318 calculate D2E/DX2 analytically ! ! R21 R(10,24) 1.0989 calculate D2E/DX2 analytically ! ! R22 R(10,25) 1.0976 calculate D2E/DX2 analytically ! ! R23 R(11,26) 1.0951 calculate D2E/DX2 analytically ! ! R24 R(11,27) 1.0936 calculate D2E/DX2 analytically ! ! R25 R(11,28) 1.0947 calculate D2E/DX2 analytically ! ! R26 R(12,13) 1.5379 calculate D2E/DX2 analytically ! ! R27 R(12,14) 1.5454 calculate D2E/DX2 analytically ! ! R28 R(12,29) 1.0989 calculate D2E/DX2 analytically ! ! R29 R(13,30) 1.0941 calculate D2E/DX2 analytically ! ! R30 R(13,31) 1.0946 calculate D2E/DX2 analytically ! ! R31 R(13,32) 1.0973 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.5328 calculate D2E/DX2 analytically ! ! R33 R(14,33) 1.0997 calculate D2E/DX2 analytically ! ! R34 R(14,34) 1.0956 calculate D2E/DX2 analytically ! ! R35 R(15,35) 1.0951 calculate D2E/DX2 analytically ! ! R36 R(15,36) 1.0963 calculate D2E/DX2 analytically ! ! R37 R(15,37) 1.0942 calculate D2E/DX2 analytically ! ! R38 R(16,38) 1.0945 calculate D2E/DX2 analytically ! ! R39 R(16,39) 1.0938 calculate D2E/DX2 analytically ! ! R40 R(16,40) 1.0945 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1286 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 119.789 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 120.0821 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1944 calculate D2E/DX2 analytically ! ! A5 A(1,2,18) 117.6064 calculate D2E/DX2 analytically ! ! A6 A(3,2,18) 120.1991 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 116.2328 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 121.9383 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 121.7804 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.4273 calculate D2E/DX2 analytically ! ! A11 A(3,4,19) 119.9079 calculate D2E/DX2 analytically ! ! A12 A(5,4,19) 117.6646 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.9237 calculate D2E/DX2 analytically ! ! A14 A(4,5,20) 121.0477 calculate D2E/DX2 analytically ! ! A15 A(6,5,20) 119.0283 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.0931 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 123.1195 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 117.7872 calculate D2E/DX2 analytically ! ! A19 A(6,7,21) 108.9499 calculate D2E/DX2 analytically ! ! A20 A(3,8,9) 111.6179 calculate D2E/DX2 analytically ! ! A21 A(3,8,10) 109.7117 calculate D2E/DX2 analytically ! ! A22 A(3,8,16) 111.1456 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 109.3444 calculate D2E/DX2 analytically ! ! A24 A(9,8,16) 108.986 calculate D2E/DX2 analytically ! ! A25 A(10,8,16) 105.8594 calculate D2E/DX2 analytically ! ! A26 A(8,9,12) 116.8877 calculate D2E/DX2 analytically ! ! A27 A(8,9,22) 107.3564 calculate D2E/DX2 analytically ! ! A28 A(8,9,23) 108.901 calculate D2E/DX2 analytically ! ! A29 A(12,9,22) 109.1777 calculate D2E/DX2 analytically ! ! A30 A(12,9,23) 108.906 calculate D2E/DX2 analytically ! ! A31 A(22,9,23) 104.9547 calculate D2E/DX2 analytically ! ! A32 A(8,10,11) 118.1583 calculate D2E/DX2 analytically ! ! A33 A(8,10,24) 107.3731 calculate D2E/DX2 analytically ! ! A34 A(8,10,25) 107.3777 calculate D2E/DX2 analytically ! ! A35 A(11,10,24) 108.7054 calculate D2E/DX2 analytically ! ! A36 A(11,10,25) 108.5349 calculate D2E/DX2 analytically ! ! A37 A(24,10,25) 106.0615 calculate D2E/DX2 analytically ! ! A38 A(10,11,26) 109.8201 calculate D2E/DX2 analytically ! ! A39 A(10,11,27) 111.8399 calculate D2E/DX2 analytically ! ! A40 A(10,11,28) 112.3332 calculate D2E/DX2 analytically ! ! A41 A(26,11,27) 107.5299 calculate D2E/DX2 analytically ! ! A42 A(26,11,28) 107.1144 calculate D2E/DX2 analytically ! ! A43 A(27,11,28) 107.9759 calculate D2E/DX2 analytically ! ! A44 A(9,12,13) 110.6269 calculate D2E/DX2 analytically ! ! A45 A(9,12,14) 111.5275 calculate D2E/DX2 analytically ! ! A46 A(9,12,29) 108.2035 calculate D2E/DX2 analytically ! ! A47 A(13,12,14) 111.2102 calculate D2E/DX2 analytically ! ! A48 A(13,12,29) 107.2898 calculate D2E/DX2 analytically ! ! A49 A(14,12,29) 107.7995 calculate D2E/DX2 analytically ! ! A50 A(12,13,30) 112.1242 calculate D2E/DX2 analytically ! ! A51 A(12,13,31) 110.9535 calculate D2E/DX2 analytically ! ! A52 A(12,13,32) 110.828 calculate D2E/DX2 analytically ! ! A53 A(30,13,31) 107.3207 calculate D2E/DX2 analytically ! ! A54 A(30,13,32) 107.664 calculate D2E/DX2 analytically ! ! A55 A(31,13,32) 107.7548 calculate D2E/DX2 analytically ! ! A56 A(12,14,15) 114.9698 calculate D2E/DX2 analytically ! ! A57 A(12,14,33) 108.5516 calculate D2E/DX2 analytically ! ! A58 A(12,14,34) 109.1005 calculate D2E/DX2 analytically ! ! A59 A(15,14,33) 109.5171 calculate D2E/DX2 analytically ! ! A60 A(15,14,34) 108.5169 calculate D2E/DX2 analytically ! ! A61 A(33,14,34) 105.7915 calculate D2E/DX2 analytically ! ! A62 A(14,15,35) 110.9131 calculate D2E/DX2 analytically ! ! A63 A(14,15,36) 111.096 calculate D2E/DX2 analytically ! ! A64 A(14,15,37) 112.2318 calculate D2E/DX2 analytically ! ! A65 A(35,15,36) 107.5527 calculate D2E/DX2 analytically ! ! A66 A(35,15,37) 107.2766 calculate D2E/DX2 analytically ! ! A67 A(36,15,37) 107.5507 calculate D2E/DX2 analytically ! ! A68 A(8,16,38) 111.6693 calculate D2E/DX2 analytically ! ! A69 A(8,16,39) 112.3041 calculate D2E/DX2 analytically ! ! A70 A(8,16,40) 109.8768 calculate D2E/DX2 analytically ! ! A71 A(38,16,39) 107.8088 calculate D2E/DX2 analytically ! ! A72 A(38,16,40) 106.8246 calculate D2E/DX2 analytically ! ! A73 A(39,16,40) 108.1393 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0046 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,18) -179.8564 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 179.7756 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,18) -0.0853 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0728 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.7664 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) -179.8432 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,7) -0.004 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1009 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 177.6094 calculate D2E/DX2 analytically ! ! D11 D(18,2,3,4) 179.9584 calculate D2E/DX2 analytically ! ! D12 D(18,2,3,8) -2.5332 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1442 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,19) -179.9942 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,5) -177.657 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,19) 2.4931 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,9) 144.4643 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,10) -94.1719 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,16) 22.5604 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,9) -38.1649 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) 83.199 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,16) -160.0687 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0814 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,20) -179.7372 calculate D2E/DX2 analytically ! ! D25 D(19,4,5,6) 179.9345 calculate D2E/DX2 analytically ! ! D26 D(19,4,5,20) 0.1159 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) 0.031 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,7) -179.8167 calculate D2E/DX2 analytically ! ! D29 D(20,5,6,1) 179.8533 calculate D2E/DX2 analytically ! ! D30 D(20,5,6,7) 0.0055 calculate D2E/DX2 analytically ! ! D31 D(1,6,7,21) 0.0354 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,21) 179.8766 calculate D2E/DX2 analytically ! ! D33 D(3,8,9,12) -61.4221 calculate D2E/DX2 analytically ! ! D34 D(3,8,9,22) 175.5966 calculate D2E/DX2 analytically ! ! D35 D(3,8,9,23) 62.4684 calculate D2E/DX2 analytically ! ! D36 D(10,8,9,12) 177.0013 calculate D2E/DX2 analytically ! ! D37 D(10,8,9,22) 54.02 calculate D2E/DX2 analytically ! ! D38 D(10,8,9,23) -59.1082 calculate D2E/DX2 analytically ! ! D39 D(16,8,9,12) 61.719 calculate D2E/DX2 analytically ! ! D40 D(16,8,9,22) -61.2623 calculate D2E/DX2 analytically ! ! D41 D(16,8,9,23) -174.3905 calculate D2E/DX2 analytically ! ! D42 D(3,8,10,11) -62.4437 calculate D2E/DX2 analytically ! ! D43 D(3,8,10,24) 174.2849 calculate D2E/DX2 analytically ! ! D44 D(3,8,10,25) 60.6022 calculate D2E/DX2 analytically ! ! D45 D(9,8,10,11) 60.2769 calculate D2E/DX2 analytically ! ! D46 D(9,8,10,24) -62.9944 calculate D2E/DX2 analytically ! ! D47 D(9,8,10,25) -176.6771 calculate D2E/DX2 analytically ! ! D48 D(16,8,10,11) 177.5469 calculate D2E/DX2 analytically ! ! D49 D(16,8,10,24) 54.2755 calculate D2E/DX2 analytically ! ! D50 D(16,8,10,25) -59.4072 calculate D2E/DX2 analytically ! ! D51 D(3,8,16,38) -66.4399 calculate D2E/DX2 analytically ! ! D52 D(3,8,16,39) 54.8053 calculate D2E/DX2 analytically ! ! D53 D(3,8,16,40) 175.2116 calculate D2E/DX2 analytically ! ! D54 D(9,8,16,38) 170.1373 calculate D2E/DX2 analytically ! ! D55 D(9,8,16,39) -68.6175 calculate D2E/DX2 analytically ! ! D56 D(9,8,16,40) 51.7888 calculate D2E/DX2 analytically ! ! D57 D(10,8,16,38) 52.6269 calculate D2E/DX2 analytically ! ! D58 D(10,8,16,39) 173.8722 calculate D2E/DX2 analytically ! ! D59 D(10,8,16,40) -65.7215 calculate D2E/DX2 analytically ! ! D60 D(8,9,12,13) 134.334 calculate D2E/DX2 analytically ! ! D61 D(8,9,12,14) -101.3303 calculate D2E/DX2 analytically ! ! D62 D(8,9,12,29) 17.0709 calculate D2E/DX2 analytically ! ! D63 D(22,9,12,13) -103.6282 calculate D2E/DX2 analytically ! ! D64 D(22,9,12,14) 20.7076 calculate D2E/DX2 analytically ! ! D65 D(22,9,12,29) 139.1088 calculate D2E/DX2 analytically ! ! D66 D(23,9,12,13) 10.4459 calculate D2E/DX2 analytically ! ! D67 D(23,9,12,14) 134.7816 calculate D2E/DX2 analytically ! ! D68 D(23,9,12,29) -106.8171 calculate D2E/DX2 analytically ! ! D69 D(8,10,11,26) 179.4177 calculate D2E/DX2 analytically ! ! D70 D(8,10,11,27) 60.1182 calculate D2E/DX2 analytically ! ! D71 D(8,10,11,28) -61.4885 calculate D2E/DX2 analytically ! ! D72 D(24,10,11,26) -57.9808 calculate D2E/DX2 analytically ! ! D73 D(24,10,11,27) -177.2802 calculate D2E/DX2 analytically ! ! D74 D(24,10,11,28) 61.1131 calculate D2E/DX2 analytically ! ! D75 D(25,10,11,26) 56.9546 calculate D2E/DX2 analytically ! ! D76 D(25,10,11,27) -62.3448 calculate D2E/DX2 analytically ! ! D77 D(25,10,11,28) 176.0485 calculate D2E/DX2 analytically ! ! D78 D(9,12,13,30) -178.9725 calculate D2E/DX2 analytically ! ! D79 D(9,12,13,31) -58.9843 calculate D2E/DX2 analytically ! ! D80 D(9,12,13,32) 60.6885 calculate D2E/DX2 analytically ! ! D81 D(14,12,13,30) 56.5106 calculate D2E/DX2 analytically ! ! D82 D(14,12,13,31) 176.4989 calculate D2E/DX2 analytically ! ! D83 D(14,12,13,32) -63.8284 calculate D2E/DX2 analytically ! ! D84 D(29,12,13,30) -61.1488 calculate D2E/DX2 analytically ! ! D85 D(29,12,13,31) 58.8395 calculate D2E/DX2 analytically ! ! D86 D(29,12,13,32) 178.5122 calculate D2E/DX2 analytically ! ! D87 D(9,12,14,15) 169.7555 calculate D2E/DX2 analytically ! ! D88 D(9,12,14,33) -67.219 calculate D2E/DX2 analytically ! ! D89 D(9,12,14,34) 47.615 calculate D2E/DX2 analytically ! ! D90 D(13,12,14,15) -66.2372 calculate D2E/DX2 analytically ! ! D91 D(13,12,14,33) 56.7882 calculate D2E/DX2 analytically ! ! D92 D(13,12,14,34) 171.6223 calculate D2E/DX2 analytically ! ! D93 D(29,12,14,15) 51.1127 calculate D2E/DX2 analytically ! ! D94 D(29,12,14,33) 174.1381 calculate D2E/DX2 analytically ! ! D95 D(29,12,14,34) -71.0278 calculate D2E/DX2 analytically ! ! D96 D(12,14,15,35) -176.776 calculate D2E/DX2 analytically ! ! D97 D(12,14,15,36) -57.2075 calculate D2E/DX2 analytically ! ! D98 D(12,14,15,37) 63.2471 calculate D2E/DX2 analytically ! ! D99 D(33,14,15,35) 60.7161 calculate D2E/DX2 analytically ! ! D100 D(33,14,15,36) -179.7154 calculate D2E/DX2 analytically ! ! D101 D(33,14,15,37) -59.2609 calculate D2E/DX2 analytically ! ! D102 D(34,14,15,35) -54.321 calculate D2E/DX2 analytically ! ! D103 D(34,14,15,36) 65.2475 calculate D2E/DX2 analytically ! ! D104 D(34,14,15,37) -174.298 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 -0.010431 -0.020931 -0.016098 2 6 0 -0.009571 1.374748 -0.012487 3 6 0 1.177953 2.121377 -0.005397 4 6 0 2.376936 1.383516 -0.004318 5 6 0 2.396831 -0.008045 -0.006964 6 6 0 1.196140 -0.722173 -0.012571 7 8 0 1.266664 -2.088432 -0.011119 8 6 0 1.172855 3.663009 -0.056035 9 6 0 2.326312 4.268882 0.796955 10 6 0 1.317298 4.143075 -1.539066 11 6 0 2.598251 3.777924 -2.295573 12 6 0 2.310343 3.960784 2.322263 13 6 0 3.710644 3.548788 2.806431 14 6 0 1.766481 5.156332 3.136629 15 6 0 1.484356 4.858421 4.613470 16 6 0 -0.174023 4.232647 0.442909 17 1 0 -0.955362 -0.561080 -0.017902 18 1 0 -0.969678 1.877573 -0.013029 19 1 0 3.329701 1.900470 0.001132 20 1 0 3.334359 -0.554350 -0.001796 21 1 0 0.370263 -2.448874 -0.013475 22 1 0 2.306973 5.357421 0.648362 23 1 0 3.283988 3.943967 0.379704 24 1 0 1.205490 5.236257 -1.542447 25 1 0 0.458258 3.748240 -2.096580 26 1 0 2.550981 4.170305 -3.316859 27 1 0 2.735262 2.695186 -2.364717 28 1 0 3.492583 4.202471 -1.828437 29 1 0 1.641153 3.105931 2.492840 30 1 0 3.723515 3.308812 3.873850 31 1 0 4.065913 2.663805 2.269155 32 1 0 4.434860 4.355747 2.637820 33 1 0 2.483092 5.986959 3.059763 34 1 0 0.842052 5.516079 2.671475 35 1 0 1.049666 5.731082 5.112158 36 1 0 0.775167 4.029230 4.720270 37 1 0 2.391931 4.589131 5.162210 38 1 0 -0.996688 3.974249 -0.231221 39 1 0 -0.433548 3.870168 1.441683 40 1 0 -0.125370 5.325499 0.479010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395683 0.000000 3 C 2.449868 1.402754 0.000000 4 C 2.769862 2.386537 1.407836 0.000000 5 C 2.407315 2.775413 2.453590 1.391706 0.000000 6 C 1.395552 2.418845 2.843617 2.414182 1.397022 7 O 2.430135 3.690852 4.210747 3.645158 2.367553 8 C 3.869519 2.576076 1.542472 2.578484 3.870034 9 C 4.952164 3.806253 2.564036 2.994986 4.352398 10 C 4.628309 3.428507 2.541421 3.330683 4.554616 11 C 5.141257 4.217639 3.163274 3.321449 4.428528 12 C 5.167976 4.185767 3.175488 3.472711 4.602649 13 C 5.878432 5.149053 4.044552 3.790447 4.721478 14 C 6.316736 5.231795 4.407907 4.946953 6.078676 15 C 6.890237 5.980575 5.377660 5.847703 6.772260 16 C 4.281398 2.898623 2.546817 3.850319 4.979472 17 H 1.088420 2.154525 3.427355 3.858218 3.397523 18 H 2.127083 1.083808 2.161438 3.382898 3.858624 19 H 3.853383 3.380430 2.163068 1.083989 2.124321 20 H 3.387088 3.860492 3.436512 2.161478 1.085097 21 H 2.457610 3.842442 4.641080 4.325972 3.172486 22 H 5.893940 4.654544 3.489136 4.027754 5.406084 23 H 5.170132 4.195501 2.811676 2.743378 4.068778 24 H 5.607694 4.327633 3.473581 4.310655 5.592826 25 H 4.330673 3.193083 2.745486 3.694701 4.715320 26 H 5.917965 5.028960 4.129054 4.332368 5.332708 27 H 4.520191 3.848461 2.884590 2.724034 3.602915 28 H 5.778650 4.853738 3.607207 3.538161 4.716660 29 H 4.335869 3.463892 2.724901 3.121520 4.064100 30 H 6.337289 5.725395 4.789409 4.534338 5.274689 31 H 5.389506 4.845320 3.715929 3.108128 3.886558 32 H 6.779322 5.971888 4.752520 4.477734 5.494645 33 H 7.195368 6.076560 5.103069 5.530962 6.734413 34 H 6.213554 5.007947 4.336182 5.156919 6.333033 35 H 7.778719 6.808936 6.263848 6.844070 7.807550 36 H 6.281254 5.482799 5.112149 5.646875 6.424649 37 H 7.337499 6.548050 5.853863 6.080230 6.917688 38 H 4.120733 2.789203 2.865867 4.259662 5.236881 39 H 4.176698 2.919159 2.783747 4.021590 5.014994 40 H 5.370536 3.982890 3.492807 4.694079 5.919828 6 7 8 9 10 6 C 0.000000 7 O 1.368079 0.000000 8 C 4.385459 5.752381 0.000000 9 C 5.181048 6.495482 1.557286 0.000000 10 C 5.100539 6.416297 1.565474 2.547731 0.000000 11 C 5.237259 6.434749 2.657158 3.143043 1.531822 12 C 5.350045 6.567111 2.653083 1.556195 3.991144 13 C 5.701808 6.759429 3.827157 2.544190 4.996462 14 C 6.693248 7.914843 3.574285 2.564187 4.805266 15 C 7.254402 8.348232 4.830147 3.952497 6.196235 16 C 5.160915 6.499058 1.545158 2.525538 2.481993 17 H 2.157530 2.696340 4.730083 5.895923 5.441323 18 H 3.383703 4.553068 2.789279 4.151865 3.562520 19 H 3.380906 4.490837 2.786001 2.692489 3.383970 20 H 2.144823 2.574657 4.739321 4.991766 5.338308 21 H 1.914046 0.966156 6.164502 7.043520 6.832137 22 H 6.215484 7.547044 2.157181 1.098804 2.690526 23 H 5.126972 6.372768 2.173865 1.093988 2.754849 24 H 6.151706 7.483300 2.164624 2.768549 1.098890 25 H 4.987199 6.250553 2.163733 3.483281 1.097574 26 H 6.057247 7.193689 3.576248 4.121123 2.164084 27 H 4.424910 5.529847 2.950900 3.555268 2.188311 28 H 5.729148 6.916127 2.968765 2.873548 2.195251 29 H 4.596683 5.778534 2.650736 2.167470 4.175741 30 H 6.143349 7.089382 4.698438 3.513003 5.982101 31 H 4.990663 5.968182 3.843788 2.787447 4.923990 32 H 6.580209 7.653874 4.286889 2.800411 5.216397 33 H 7.490522 8.724789 4.101909 2.845464 5.090011 34 H 6.800387 8.074973 3.314002 2.696730 4.454173 35 H 8.241893 9.350928 5.567973 4.731684 6.843404 36 H 6.719586 7.749413 4.806804 4.225623 6.283801 37 H 7.511206 8.521702 5.438191 4.377478 6.801536 38 H 5.187743 6.475129 2.198744 3.490886 2.663361 39 H 5.085306 6.364454 2.206039 2.862076 3.467681 40 H 6.209861 7.559388 2.176128 2.688545 2.748099 11 12 13 14 15 11 C 0.000000 12 C 4.630414 0.000000 13 C 5.226889 1.537856 0.000000 14 C 5.665745 1.545417 2.544208 0.000000 15 C 7.081180 2.595695 3.152282 1.532776 0.000000 16 C 3.923208 3.126973 4.598319 3.445995 4.531599 17 H 6.053339 6.048839 6.829310 7.074482 7.534774 18 H 4.642355 4.533420 5.713819 5.306333 6.025963 19 H 3.055275 3.266746 3.275938 4.782848 5.781732 20 H 4.957001 5.180376 4.986329 6.702227 7.349917 21 H 6.996064 7.092482 7.421723 8.349356 8.720458 22 H 3.353566 2.180035 3.146221 2.554221 4.080170 23 H 2.766751 2.172971 2.495437 3.372431 4.690381 24 H 2.152607 4.217051 5.294912 4.713264 6.173803 25 H 2.149430 4.795996 5.887047 5.575003 6.878238 26 H 1.095090 5.648141 6.263049 6.575348 8.031270 27 H 1.093561 4.873405 5.331115 6.104145 7.412115 28 H 1.094662 4.322547 4.685814 5.342393 6.779484 29 H 4.929149 1.098948 2.139452 2.152747 2.755518 30 H 6.288725 2.197622 1.094137 2.790485 2.821730 31 H 4.922605 2.183347 1.094567 3.500370 4.120265 32 H 5.295789 2.183837 1.097315 2.830192 3.586271 33 H 5.794197 2.163130 2.741484 1.099718 2.164504 34 H 5.547701 2.167203 3.480986 1.095608 2.148584 35 H 7.815844 3.536492 4.142413 2.178732 1.095072 36 H 7.253195 2.848138 3.537036 2.181967 1.096318 37 H 7.504608 2.909772 2.893269 2.194511 1.094223 38 H 4.150142 4.178147 5.618480 4.513850 5.514378 39 H 4.813253 2.883153 4.374946 3.060587 3.836044 40 H 4.184664 3.345554 4.825826 3.266598 4.461294 16 17 18 19 20 16 C 0.000000 17 H 4.878796 0.000000 18 H 2.527314 2.438700 0.000000 19 H 4.232056 4.941797 4.299463 0.000000 20 H 5.951626 4.289757 4.943593 2.454826 0.000000 21 H 6.719171 2.306744 4.529193 5.260730 3.517844 22 H 2.731789 6.790831 4.825269 3.662702 6.035500 23 H 3.470616 6.198840 4.745302 2.078770 4.514746 24 H 2.617620 6.372020 4.283834 4.245278 6.358995 25 H 2.661472 4.988934 3.143180 4.007473 5.583221 26 H 4.643855 6.750078 5.344805 4.094828 5.824575 27 H 4.325562 5.452661 4.463799 2.565575 4.062240 28 H 4.313227 6.764146 5.349077 2.945006 5.097940 29 H 2.960840 5.147104 3.821607 3.242366 4.742131 30 H 5.274052 7.212051 6.259579 4.139620 5.485991 31 H 4.875808 6.390909 5.584237 2.503721 4.006109 32 H 5.106329 7.764183 6.509791 3.768539 5.682229 33 H 4.121383 8.010730 6.184717 5.174104 7.272311 34 H 2.765160 6.884424 4.871103 5.137291 7.085766 35 H 5.054168 8.362353 6.722709 6.781942 8.418967 36 H 4.386133 6.820260 5.484363 5.773000 7.060919 37 H 5.383586 8.035085 6.740627 5.894492 7.349185 38 H 1.094531 4.540531 2.108171 4.803352 6.270471 39 H 1.093752 4.694533 2.524690 4.485192 5.988082 40 H 1.094530 5.965536 3.583734 4.888426 6.839117 21 22 23 24 25 21 H 0.000000 22 H 8.070137 0.000000 23 H 7.036533 1.739134 0.000000 24 H 7.880140 2.455115 3.112047 0.000000 25 H 6.538448 3.679935 3.762319 1.754883 0.000000 26 H 7.712419 4.146294 3.775328 2.468833 2.459005 27 H 6.130490 4.043460 3.064703 3.077884 2.523008 28 H 7.568577 2.978944 2.232985 2.526123 3.079830 29 H 6.225161 2.985737 2.804738 4.583845 4.782738 30 H 7.714048 4.075188 3.578499 6.276286 6.819167 31 H 6.708779 3.602278 2.412519 5.415519 5.766353 32 H 8.357822 3.080454 2.567715 5.355256 6.212647 33 H 9.223454 2.498438 3.463808 4.834890 5.974922 34 H 8.418551 2.502830 3.699568 4.238813 5.099696 35 H 9.677054 4.652518 5.530108 6.674797 7.499822 36 H 8.033562 4.548732 5.014176 6.392474 6.829996 37 H 8.967071 4.579554 4.907582 6.839506 7.558851 38 H 6.570576 3.687954 4.324157 2.856846 2.376450 39 H 6.534056 3.217412 3.866953 3.668472 3.650958 40 H 7.805707 2.438441 3.679975 2.421868 3.076042 26 27 28 29 30 26 H 0.000000 27 H 1.765363 0.000000 28 H 1.761547 1.770040 0.000000 29 H 5.976059 4.996163 4.827383 0.000000 30 H 7.336436 6.346093 5.776506 2.506906 0.000000 31 H 5.980645 4.821244 4.414348 2.474868 1.763041 32 H 6.248327 5.538184 4.567147 3.063961 1.769139 33 H 6.630697 6.350145 5.300751 3.054601 3.061675 34 H 6.371161 6.074941 5.385173 2.545444 3.823684 35 H 8.702775 8.243880 7.515075 3.755277 3.814481 36 H 8.232184 7.471191 7.092244 2.562003 3.150902 37 H 8.490896 7.769140 7.087318 3.144692 2.252155 38 H 4.705906 4.485004 4.770402 3.890076 6.290845 39 H 5.625053 5.090248 5.120412 2.448137 4.848889 40 H 4.786016 4.815449 4.435661 3.478879 5.514153 31 32 33 34 35 31 H 0.000000 32 H 1.770510 0.000000 33 H 3.764802 2.578426 0.000000 34 H 4.323264 3.775681 1.750860 0.000000 35 H 5.156414 4.412871 2.516448 2.458915 0.000000 36 H 4.324507 4.223335 3.083341 2.532342 1.767831 37 H 3.857313 3.255851 2.526364 3.076543 1.763018 38 H 5.796471 6.154563 5.195233 3.766145 5.985459 39 H 4.731298 5.036658 3.950415 2.418381 4.374392 40 H 5.277887 5.137760 3.728524 2.403982 4.797006 36 37 38 39 40 36 H 0.000000 37 H 1.767123 0.000000 38 H 5.259255 6.399212 0.000000 39 H 3.497917 4.726792 1.768210 0.000000 40 H 4.525436 5.367626 1.757697 1.771920 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.797885 -0.658011 1.258001 2 6 0 -1.607154 0.059130 1.383702 3 6 0 -0.805535 0.376610 0.277207 4 6 0 -1.269827 -0.067472 -0.975480 5 6 0 -2.453730 -0.784393 -1.121232 6 6 0 -3.228712 -1.085683 0.001397 7 8 0 -4.382080 -1.795683 -0.191684 8 6 0 0.481259 1.215765 0.415770 9 6 0 1.586225 0.739164 -0.572684 10 6 0 0.159703 2.723938 0.146093 11 6 0 -0.359156 3.115645 -1.240928 12 6 0 2.093177 -0.723089 -0.409710 13 6 0 2.178287 -1.422496 -1.776673 14 6 0 3.449207 -0.774060 0.329814 15 6 0 3.903993 -2.175773 0.751448 16 6 0 1.035009 1.153224 1.856937 17 1 0 -3.387846 -0.886072 2.143772 18 1 0 -1.310182 0.369032 2.378895 19 1 0 -0.696708 0.145094 -1.870680 20 1 0 -2.788478 -1.119513 -2.097487 21 1 0 -4.812630 -1.933054 0.662257 22 1 0 2.435598 1.428978 -0.472222 23 1 0 1.229123 0.878401 -1.597331 24 1 0 1.073864 3.296807 0.355114 25 1 0 -0.575862 3.041514 0.896265 26 1 0 -0.547997 4.193763 -1.275890 27 1 0 -1.297667 2.608861 -1.482259 28 1 0 0.360817 2.888837 -2.033698 29 1 0 1.359993 -1.275283 0.194616 30 1 0 2.515581 -2.459614 -1.688614 31 1 0 1.201206 -1.438343 -2.269765 32 1 0 2.879181 -0.899562 -2.439537 33 1 0 4.215630 -0.316955 -0.312861 34 1 0 3.394161 -0.142627 1.223469 35 1 0 4.840219 -2.129164 1.317568 36 1 0 3.154948 -2.658116 1.390345 37 1 0 4.076067 -2.831109 -0.107766 38 1 0 0.361632 1.639022 2.570072 39 1 0 1.196059 0.125743 2.195522 40 1 0 1.990761 1.683821 1.911718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6588597 0.3266970 0.2783441 Standard basis: 6-31G(d,p) (6D, 7F) There are 360 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. 360 basis functions, 616 primitive gaussians, 360 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1146.3119482686 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 360 RedAO= T NBF= 360 NBsUse= 360 1.00D-06 NBFU= 360 Initial guess read from the checkpoint file: chk.chk 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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(RB+HF-LYP) = -661.314242296 A.U. after 1 cycles Convg = 0.6013D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 360 NBasis= 360 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 360 NOA= 61 NOB= 61 NVA= 299 NVB= 299 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 41 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 123 IRICut= 123 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 123 degrees of freedom in the 1st order CPHF. 120 vectors were produced by pass 0. AX will form 120 AO Fock derivatives at one time. 120 vectors were produced by pass 1. 120 vectors were produced by pass 2. 120 vectors were produced by pass 3. 120 vectors were produced by pass 4. 65 vectors were produced by pass 5. 6 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.88D-15 Conv= 1.00D-12. Inverted reduced A of dimension 673 with in-core refinement. Isotropic polarizability for W= 0.000000 159.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17558 -10.24408 -10.19819 -10.18585 -10.18528 Alpha occ. eigenvalues -- -10.18463 -10.18390 -10.18031 -10.17916 -10.17721 Alpha occ. eigenvalues -- -10.17293 -10.17204 -10.17069 -10.16846 -10.16788 Alpha occ. eigenvalues -- -10.16572 -1.05551 -0.85237 -0.81695 -0.78737 Alpha occ. eigenvalues -- -0.74344 -0.73430 -0.72335 -0.71318 -0.67286 Alpha occ. eigenvalues -- -0.63469 -0.61962 -0.60961 -0.59790 -0.55325 Alpha occ. eigenvalues -- -0.54040 -0.53905 -0.48128 -0.46006 -0.45528 Alpha occ. eigenvalues -- -0.44865 -0.43644 -0.42947 -0.42373 -0.41648 Alpha occ. eigenvalues -- -0.40807 -0.40363 -0.40223 -0.39925 -0.38574 Alpha occ. eigenvalues -- -0.37582 -0.37093 -0.36316 -0.35789 -0.35331 Alpha occ. eigenvalues -- -0.34368 -0.33630 -0.33234 -0.32273 -0.31981 Alpha occ. eigenvalues -- -0.31447 -0.30483 -0.29751 -0.29097 -0.24653 Alpha occ. eigenvalues -- -0.21246 Alpha virt. eigenvalues -- 0.00075 0.01686 0.07188 0.07997 0.09793 Alpha virt. eigenvalues -- 0.10679 0.11413 0.11952 0.13106 0.13837 Alpha virt. eigenvalues -- 0.14921 0.15136 0.15484 0.16273 0.16364 Alpha virt. eigenvalues -- 0.16484 0.17726 0.17906 0.18523 0.18754 Alpha virt. eigenvalues -- 0.19029 0.19696 0.20402 0.20647 0.21795 Alpha virt. eigenvalues -- 0.23206 0.24288 0.24325 0.24763 0.25354 Alpha virt. eigenvalues -- 0.26301 0.26470 0.27262 0.28107 0.28334 Alpha virt. eigenvalues -- 0.29281 0.31168 0.34146 0.35406 0.35721 Alpha virt. eigenvalues -- 0.38234 0.48169 0.49541 0.49950 0.50839 Alpha virt. eigenvalues -- 0.51632 0.51792 0.52830 0.54003 0.54216 Alpha virt. eigenvalues -- 0.54821 0.55699 0.57650 0.58394 0.59358 Alpha virt. eigenvalues -- 0.59879 0.60751 0.61156 0.61391 0.62406 Alpha virt. eigenvalues -- 0.62910 0.63697 0.64505 0.64837 0.66484 Alpha virt. eigenvalues -- 0.66785 0.67553 0.69806 0.71213 0.71499 Alpha virt. eigenvalues -- 0.74080 0.74428 0.76797 0.77808 0.79565 Alpha virt. eigenvalues -- 0.79908 0.81055 0.82170 0.82405 0.83392 Alpha virt. eigenvalues -- 0.84072 0.85155 0.85701 0.86275 0.86606 Alpha virt. eigenvalues -- 0.87012 0.87949 0.88180 0.88966 0.89776 Alpha virt. eigenvalues -- 0.89946 0.91449 0.91631 0.92230 0.93167 Alpha virt. eigenvalues -- 0.93526 0.94222 0.94571 0.95053 0.96789 Alpha virt. eigenvalues -- 0.97357 0.98036 0.99140 0.99948 1.00157 Alpha virt. eigenvalues -- 1.01035 1.03620 1.04238 1.05106 1.05893 Alpha virt. eigenvalues -- 1.06165 1.07764 1.10379 1.11840 1.15751 Alpha virt. eigenvalues -- 1.18547 1.19592 1.21813 1.22530 1.25817 Alpha virt. eigenvalues -- 1.27157 1.28913 1.31295 1.33591 1.35864 Alpha virt. eigenvalues -- 1.37689 1.39335 1.40014 1.41179 1.42241 Alpha virt. eigenvalues -- 1.43679 1.46125 1.47746 1.49742 1.53415 Alpha virt. eigenvalues -- 1.56216 1.58559 1.59184 1.59433 1.61719 Alpha virt. eigenvalues -- 1.65088 1.66404 1.68194 1.70409 1.71827 Alpha virt. eigenvalues -- 1.73898 1.76817 1.78352 1.79395 1.81002 Alpha virt. eigenvalues -- 1.82849 1.84117 1.84420 1.85447 1.86018 Alpha virt. eigenvalues -- 1.87447 1.88510 1.88759 1.89580 1.90305 Alpha virt. eigenvalues -- 1.91493 1.91889 1.93300 1.95030 1.95455 Alpha virt. eigenvalues -- 1.97243 1.99357 1.99624 2.00274 2.00609 Alpha virt. eigenvalues -- 2.01700 2.05283 2.05670 2.06221 2.06483 Alpha virt. eigenvalues -- 2.07076 2.07292 2.09222 2.10837 2.11458 Alpha virt. eigenvalues -- 2.12065 2.12466 2.13046 2.13875 2.14753 Alpha virt. eigenvalues -- 2.15758 2.16083 2.17860 2.18934 2.21076 Alpha virt. eigenvalues -- 2.21457 2.25023 2.25531 2.27564 2.28096 Alpha virt. eigenvalues -- 2.28604 2.29509 2.30677 2.31965 2.32367 Alpha virt. eigenvalues -- 2.34239 2.36168 2.36748 2.39302 2.39979 Alpha virt. eigenvalues -- 2.40593 2.41503 2.41698 2.43151 2.44080 Alpha virt. eigenvalues -- 2.46793 2.48088 2.48934 2.49559 2.51838 Alpha virt. eigenvalues -- 2.53081 2.54488 2.56430 2.57322 2.58558 Alpha virt. eigenvalues -- 2.60409 2.61193 2.63005 2.64152 2.64951 Alpha virt. eigenvalues -- 2.65965 2.69544 2.70371 2.71142 2.71588 Alpha virt. eigenvalues -- 2.73008 2.74260 2.74858 2.75386 2.76186 Alpha virt. eigenvalues -- 2.77343 2.78077 2.79324 2.80742 2.81772 Alpha virt. eigenvalues -- 2.83234 2.85069 2.85751 2.87668 2.88876 Alpha virt. eigenvalues -- 2.89894 2.90386 2.90433 2.92063 2.92355 Alpha virt. eigenvalues -- 2.93179 2.95362 2.95832 2.98454 3.02715 Alpha virt. eigenvalues -- 3.07068 3.09003 3.18610 3.20269 3.21511 Alpha virt. eigenvalues -- 3.22381 3.24201 3.26715 3.31285 3.32539 Alpha virt. eigenvalues -- 3.33688 3.35179 3.36690 3.38676 3.41542 Alpha virt. eigenvalues -- 3.43077 3.45727 3.46434 3.47032 3.47640 Alpha virt. eigenvalues -- 3.48584 3.50259 3.51711 3.52372 3.55413 Alpha virt. eigenvalues -- 3.57215 3.58178 3.83547 4.06151 4.16333 Alpha virt. eigenvalues -- 4.18884 4.28622 4.31128 4.36780 4.45114 Alpha virt. eigenvalues -- 4.46223 4.49420 4.53216 4.60132 4.62393 Alpha virt. eigenvalues -- 4.68134 4.76332 4.78728 4.87799 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059142 0.457288 -0.031265 -0.045428 -0.063520 0.502524 2 C 0.457288 4.934244 0.543721 -0.040953 -0.042303 -0.008253 3 C -0.031265 0.543721 4.781948 0.522059 -0.029083 -0.033445 4 C -0.045428 -0.040953 0.522059 4.919071 0.511650 -0.020406 5 C -0.063520 -0.042303 -0.029083 0.511650 4.910626 0.538250 6 C 0.502524 -0.008253 -0.033445 -0.020406 0.538250 4.538481 7 O -0.061789 0.004539 0.000258 0.002915 -0.051738 0.268190 8 C 0.006901 -0.052720 0.355419 -0.055588 0.005658 0.000254 9 C -0.000151 0.003714 -0.048072 -0.006335 0.000368 -0.000015 10 C -0.000079 -0.003155 -0.048551 -0.005381 -0.000017 0.000030 11 C 0.000022 -0.000174 -0.007892 -0.002135 -0.000286 0.000004 12 C 0.000004 0.000036 -0.006486 -0.001942 -0.000067 0.000005 13 C 0.000000 0.000008 0.000292 -0.001953 -0.000121 0.000003 14 C 0.000000 -0.000007 0.000022 0.000093 0.000002 0.000000 15 C 0.000000 0.000001 0.000015 -0.000001 0.000000 0.000000 16 C 0.000208 -0.010341 -0.047029 0.005129 -0.000139 -0.000010 17 H 0.353253 -0.029050 0.003811 0.000671 0.005062 -0.048000 18 H -0.039052 0.362368 -0.042791 0.006159 0.000558 0.003903 19 H 0.000512 0.006091 -0.045957 0.365874 -0.039986 0.004909 20 H 0.006715 0.000264 0.004029 -0.036935 0.356877 -0.037810 21 H -0.006513 0.000707 -0.000042 -0.000167 0.006277 -0.036800 22 H 0.000002 -0.000089 0.005532 0.000121 -0.000007 0.000000 23 H 0.000011 -0.000340 -0.012935 0.001737 0.000253 -0.000011 24 H 0.000003 0.000023 0.005945 0.000020 0.000003 0.000000 25 H -0.000074 0.003118 -0.006134 -0.000180 -0.000008 -0.000014 26 H -0.000001 0.000001 0.000248 0.000033 0.000003 0.000000 27 H -0.000068 0.000099 0.004509 0.006279 0.000470 -0.000018 28 H 0.000000 0.000000 -0.000555 0.000059 0.000011 -0.000001 29 H -0.000017 0.000805 0.006677 0.001463 -0.000174 -0.000025 30 H 0.000000 -0.000001 -0.000025 0.000052 0.000003 0.000000 31 H -0.000006 -0.000005 0.000287 0.001704 0.000328 0.000002 32 H 0.000000 0.000000 0.000010 0.000016 0.000000 0.000000 33 H 0.000000 0.000000 -0.000012 -0.000002 0.000000 0.000000 34 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0.366185 -0.048862 4.943148 0.366477 0.004020 11 C 0.000000 -0.035334 -0.006522 0.366477 4.946429 0.000179 12 C 0.000000 -0.024305 0.356042 0.004020 0.000179 4.862814 13 C 0.000000 0.001852 -0.036553 -0.000140 -0.000010 0.373183 14 C 0.000000 -0.001423 -0.030179 -0.000048 -0.000001 0.384640 15 C 0.000000 -0.000011 0.004147 0.000001 0.000000 -0.041344 16 C 0.000000 0.359760 -0.057233 -0.051972 0.004909 -0.004172 17 H -0.006284 -0.000155 0.000002 0.000000 0.000000 0.000000 18 H -0.000062 -0.013792 0.000207 0.000239 0.000005 -0.000024 19 H -0.000065 -0.009988 0.001968 -0.000151 0.000067 -0.000437 20 H -0.001401 -0.000131 0.000007 0.000000 -0.000001 -0.000002 21 H 0.296443 -0.000001 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 -0.030129 0.363895 -0.004735 -0.000486 -0.042114 23 H 0.000000 -0.027992 0.368136 -0.006621 0.001557 -0.042008 24 H 0.000000 -0.035450 -0.007719 0.370706 -0.040599 0.000013 25 H 0.000000 -0.031149 0.005529 0.371990 -0.039576 -0.000131 26 H 0.000000 0.003948 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-0.000007 0.000001 -0.010341 -0.029050 0.362368 3 C 0.000292 0.000022 0.000015 -0.047029 0.003811 -0.042791 4 C -0.001953 0.000093 -0.000001 0.005129 0.000671 0.006159 5 C -0.000121 0.000002 0.000000 -0.000139 0.005062 0.000558 6 C 0.000003 0.000000 0.000000 -0.000010 -0.048000 0.003903 7 O 0.000000 0.000000 0.000000 0.000000 -0.006284 -0.000062 8 C 0.001852 -0.001423 -0.000011 0.359760 -0.000155 -0.013792 9 C -0.036553 -0.030179 0.004147 -0.057233 0.000002 0.000207 10 C -0.000140 -0.000048 0.000001 -0.051972 0.000000 0.000239 11 C -0.000010 -0.000001 0.000000 0.004909 0.000000 0.000005 12 C 0.373183 0.384640 -0.041344 -0.004172 0.000000 -0.000024 13 C 4.969329 -0.051946 -0.004517 0.000121 0.000000 0.000001 14 C -0.051946 4.910900 0.364326 -0.001197 0.000000 -0.000001 15 C -0.004517 0.364326 4.932047 -0.000129 0.000000 0.000000 16 C 0.000121 -0.001197 -0.000129 5.014649 0.000010 0.004741 17 H 0.000000 0.000000 0.000000 0.000010 0.651344 -0.007126 18 H 0.000001 -0.000001 0.000000 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11 C 0.000067 -0.000001 0.000000 -0.000486 0.001557 -0.040599 12 C -0.000437 -0.000002 0.000000 -0.042114 -0.042008 0.000013 13 C 0.000089 0.000000 0.000000 0.001381 -0.008985 0.000000 14 C 0.000011 0.000000 0.000000 -0.009551 0.003423 -0.000026 15 C 0.000000 0.000000 0.000000 0.000324 -0.000189 0.000000 16 C 0.000090 0.000002 0.000000 -0.009105 0.006481 -0.005943 17 H 0.000016 -0.000198 0.006364 0.000000 0.000000 0.000000 18 H -0.000203 0.000017 -0.000014 -0.000007 -0.000005 -0.000040 19 H 0.638318 -0.007093 0.000006 -0.000183 0.001093 -0.000037 20 H -0.007093 0.623564 -0.000349 0.000000 0.000008 0.000000 21 H 0.000006 -0.000349 0.418367 0.000000 0.000000 0.000000 22 H -0.000183 0.000000 0.000000 0.656175 -0.036055 0.004975 23 H 0.001093 0.000008 0.000000 -0.036055 0.654350 -0.000258 24 H -0.000037 0.000000 0.000000 0.004975 -0.000258 0.657403 25 H 0.000038 0.000000 0.000000 0.000016 0.000010 -0.037020 26 H 0.000032 0.000000 0.000000 -0.000048 -0.000120 -0.003585 27 H 0.000377 -0.000010 0.000000 0.000054 0.000176 0.005595 28 H 0.000056 0.000000 0.000000 0.000537 0.003510 -0.004455 29 H -0.000261 -0.000001 0.000000 0.005629 0.003034 -0.000010 30 H -0.000032 0.000000 0.000000 -0.000230 0.000349 0.000000 31 H 0.002144 0.000012 0.000000 -0.000018 0.002392 -0.000001 32 H -0.000018 0.000000 0.000000 0.001551 0.001986 0.000000 33 H -0.000001 0.000000 0.000000 0.004563 0.000223 0.000000 34 H -0.000001 0.000000 0.000000 0.001387 0.000010 -0.000010 35 H 0.000000 0.000000 0.000000 -0.000011 0.000003 0.000000 36 H 0.000000 0.000000 0.000000 0.000019 -0.000001 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 38 H 0.000001 0.000000 0.000000 -0.000003 -0.000190 -0.000125 39 H 0.000003 0.000000 0.000000 -0.000045 -0.000073 0.000025 40 H -0.000007 0.000000 0.000000 0.004832 0.000010 0.004217 25 26 27 28 29 30 1 C -0.000074 -0.000001 -0.000068 0.000000 -0.000017 0.000000 2 C 0.003118 0.000001 0.000099 0.000000 0.000805 -0.000001 3 C -0.006134 0.000248 0.004509 -0.000555 0.006677 -0.000025 4 C -0.000180 0.000033 0.006279 0.000059 0.001463 0.000052 5 C -0.000008 0.000003 0.000470 0.000011 -0.000174 0.000003 6 C -0.000014 0.000000 -0.000018 -0.000001 -0.000025 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C -0.031149 0.003948 -0.005753 -0.005162 -0.005587 -0.000117 9 C 0.005529 0.000172 -0.000518 0.001943 -0.055729 0.004643 10 C 0.371990 -0.026401 -0.033695 -0.035113 0.000494 0.000002 11 C -0.039576 0.375745 0.383267 0.384796 -0.000011 0.000000 12 C -0.000131 -0.000002 -0.000014 -0.000070 0.391595 -0.030175 13 C 0.000002 0.000000 0.000002 -0.000002 -0.046216 0.377561 14 C 0.000001 0.000000 0.000000 0.000000 -0.047003 -0.004836 15 C 0.000000 0.000000 0.000000 0.000000 -0.005495 0.001511 16 C -0.007503 -0.000138 0.000092 0.000048 -0.002387 0.000005 17 H 0.000003 0.000000 0.000000 0.000000 -0.000002 0.000000 18 H 0.000148 0.000001 -0.000002 -0.000001 -0.000032 0.000000 19 H 0.000038 0.000032 0.000377 0.000056 -0.000261 -0.000032 20 H 0.000000 0.000000 -0.000010 0.000000 -0.000001 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000016 -0.000048 0.000054 0.000537 0.005629 -0.000230 23 H 0.000010 -0.000120 0.000176 0.003510 0.003034 0.000349 24 H -0.037020 -0.003585 0.005595 -0.004455 -0.000010 0.000000 25 H 0.648671 -0.003953 -0.004480 0.005491 -0.000008 0.000000 26 H -0.003953 0.616892 -0.029813 -0.032058 0.000000 0.000000 27 H -0.004480 -0.029813 0.591860 -0.033232 0.000000 0.000000 28 H 0.005491 -0.032058 -0.033232 0.612790 0.000002 0.000000 29 H -0.000008 0.000000 0.000000 0.000002 0.651963 -0.003331 30 H 0.000000 0.000000 0.000000 0.000000 -0.003331 0.616472 31 H 0.000000 0.000000 -0.000006 -0.000005 -0.003894 -0.030190 32 H 0.000000 0.000000 0.000000 0.000002 0.005963 -0.033612 33 H 0.000000 0.000000 0.000000 0.000000 0.006484 -0.000065 34 H 0.000004 0.000000 0.000000 0.000000 -0.003302 0.000010 35 H 0.000000 0.000000 0.000000 0.000000 0.000035 -0.000131 36 H 0.000000 0.000000 0.000000 0.000000 0.005693 0.000406 37 H 0.000000 0.000000 0.000000 0.000000 -0.000270 0.002885 38 H 0.006349 -0.000009 -0.000003 0.000006 -0.000134 0.000000 39 H -0.000046 0.000002 0.000002 0.000001 0.003025 0.000003 40 H -0.000256 -0.000002 0.000000 -0.000002 0.000248 0.000000 31 32 33 34 35 36 1 C -0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 2 C -0.000005 0.000000 0.000000 -0.000005 0.000000 -0.000001 3 C 0.000287 0.000010 -0.000012 0.000077 0.000000 -0.000012 4 C 0.001704 0.000016 -0.000002 0.000000 0.000000 0.000000 5 C 0.000328 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C -0.000036 0.000070 0.000122 -0.000683 0.000000 0.000014 9 C -0.005510 -0.006935 -0.006093 -0.004211 -0.000139 0.000003 10 C 0.000000 0.000006 0.000007 -0.000083 0.000000 0.000000 11 C -0.000006 -0.000003 0.000000 -0.000001 0.000000 0.000000 12 C -0.029280 -0.034184 -0.036240 -0.039085 0.004001 -0.004892 13 C 0.375379 0.378253 -0.009171 0.005717 0.000111 -0.000512 14 C 0.005058 -0.006168 0.375682 0.380764 -0.026384 -0.036233 15 C 0.000088 -0.000268 -0.039621 -0.038319 0.377401 0.385570 16 C 0.000008 -0.000010 -0.000007 0.001566 0.000004 -0.000016 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 19 H 0.002144 -0.000018 -0.000001 -0.000001 0.000000 0.000000 20 H 0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000018 0.001551 0.004563 0.001387 -0.000011 0.000019 23 H 0.002392 0.001986 0.000223 0.000010 0.000003 -0.000001 24 H -0.000001 0.000000 0.000000 -0.000010 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000004 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H -0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 28 H -0.000005 0.000002 0.000000 0.000000 0.000000 0.000000 29 H -0.003894 0.005963 0.006484 -0.003302 0.000035 0.005693 30 H -0.030190 -0.033612 -0.000065 0.000010 -0.000131 0.000406 31 H 0.615092 -0.032984 -0.000003 -0.000209 0.000001 -0.000023 32 H -0.032984 0.623819 0.006098 -0.000012 -0.000017 0.000064 33 H -0.000003 0.006098 0.653224 -0.039101 -0.002521 0.005571 34 H -0.000209 -0.000012 -0.039101 0.643775 -0.004125 -0.004455 35 H 0.000001 -0.000017 -0.002521 -0.004125 0.618065 -0.032219 36 H -0.000023 0.000064 0.005571 -0.004455 -0.032219 0.612957 37 H -0.000168 0.000243 -0.005222 0.005333 -0.032001 -0.033870 38 H 0.000000 0.000000 -0.000005 0.000004 0.000000 -0.000002 39 H -0.000002 0.000003 0.000063 0.000906 -0.000012 0.000281 40 H 0.000000 0.000001 0.000070 0.002719 -0.000002 0.000001 37 38 39 40 1 C 0.000000 0.000223 -0.000107 -0.000007 2 C 0.000000 0.001126 0.001299 0.000328 3 C 0.000000 -0.008907 -0.003658 0.004700 4 C 0.000000 -0.000263 0.000061 -0.000103 5 C 0.000000 0.000005 -0.000009 0.000002 6 C 0.000000 -0.000006 -0.000003 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 8 C -0.000005 -0.022693 -0.025233 -0.027946 9 C 0.000036 0.005731 -0.005532 -0.006632 10 C 0.000000 -0.008095 0.005105 -0.005127 11 C 0.000000 0.000078 -0.000171 -0.000020 12 C -0.004557 0.000010 0.002459 -0.000933 13 C 0.001627 0.000000 -0.000042 -0.000009 14 C -0.033759 0.000141 -0.001840 -0.000929 15 C 0.386988 -0.000002 0.000207 0.000013 16 C 0.000002 0.368671 0.374090 0.372783 17 H 0.000000 0.000006 0.000000 0.000000 18 H 0.000000 0.001408 0.001043 -0.000199 19 H 0.000000 0.000001 0.000003 -0.000007 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 -0.000003 -0.000045 0.004832 23 H 0.000003 -0.000190 -0.000073 0.000010 24 H 0.000000 -0.000125 0.000025 0.004217 25 H 0.000000 0.006349 -0.000046 -0.000256 26 H 0.000000 -0.000009 0.000002 -0.000002 27 H 0.000000 -0.000003 0.000002 0.000000 28 H 0.000000 0.000006 0.000001 -0.000002 29 H -0.000270 -0.000134 0.003025 0.000248 30 H 0.002885 0.000000 0.000003 0.000000 31 H -0.000168 0.000000 -0.000002 0.000000 32 H 0.000243 0.000000 0.000003 0.000001 33 H -0.005222 -0.000005 0.000063 0.000070 34 H 0.005333 0.000004 0.000906 0.002719 35 H -0.032001 0.000000 -0.000012 -0.000002 36 H -0.033870 -0.000002 0.000281 0.000001 37 H 0.607995 0.000000 -0.000006 0.000000 38 H 0.000000 0.625678 -0.034537 -0.031006 39 H -0.000006 -0.034537 0.606980 -0.031721 40 H 0.000000 -0.031006 -0.031721 0.617779 Mulliken atomic charges: 1 1 C -0.138732 2 C -0.132387 3 C 0.133289 4 C -0.127395 5 C -0.108945 6 C 0.328261 7 O -0.562214 8 C -0.028048 9 C -0.177294 10 C -0.150184 11 C -0.330307 12 C -0.036540 13 C -0.324737 14 C -0.173532 15 C -0.322746 16 C -0.316038 17 H 0.070274 18 H 0.078320 19 H 0.082725 20 H 0.092435 21 H 0.315722 22 H 0.081822 23 H 0.087027 24 H 0.086349 25 H 0.089163 26 H 0.099054 27 H 0.114828 28 H 0.101402 29 H 0.090777 30 H 0.098842 31 H 0.099851 32 H 0.096124 33 H 0.085954 34 H 0.091328 35 H 0.097941 36 H 0.101655 37 H 0.104744 38 H 0.096541 39 H 0.107477 40 H 0.097195 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.068458 2 C -0.054067 3 C 0.133289 4 C -0.044670 5 C -0.016511 6 C 0.328261 7 O -0.246493 8 C -0.028048 9 C -0.008446 10 C 0.025328 11 C -0.015023 12 C 0.054237 13 C -0.029920 14 C 0.003750 15 C -0.018406 16 C -0.014824 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 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.123474 2 C 0.023146 3 C -0.096268 4 C 0.014260 5 C -0.112773 6 C 0.590116 7 O -0.751062 8 C 0.172170 9 C 0.030536 10 C 0.092197 11 C 0.047366 12 C 0.099978 13 C 0.063244 14 C 0.120913 15 C 0.071987 16 C 0.007339 17 H -0.001000 18 H 0.034313 19 H 0.035826 20 H 0.033359 21 H 0.285973 22 H -0.049676 23 H -0.031735 24 H -0.065530 25 H -0.051776 26 H -0.040920 27 H -0.004263 28 H -0.017049 29 H -0.047262 30 H -0.030658 31 H -0.020987 32 H -0.030306 33 H -0.060672 34 H -0.043730 35 H -0.042450 36 H -0.024759 37 H -0.021637 38 H -0.020746 39 H -0.015150 40 H -0.018839 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.124474 2 C 0.057459 3 C -0.096268 4 C 0.050086 5 C -0.079414 6 C 0.590116 7 O -0.465089 8 C 0.172170 9 C -0.050875 10 C -0.025109 11 C -0.014867 12 C 0.052716 13 C -0.018708 14 C 0.016510 15 C -0.016858 16 C -0.047395 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 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4477.4748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2083 Y= 0.2097 Z= 1.3944 Tot= 1.4253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.7643 YY= -101.5854 ZZ= -96.4949 XY= 2.9369 XZ= -7.3590 YZ= -2.2358 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5173 YY= -3.3039 ZZ= 1.7866 XY= 2.9369 XZ= -7.3590 YZ= -2.2358 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.2451 YYY= -3.8777 ZZZ= 1.4818 XYY= -6.5665 XXY= -16.2225 XXZ= 36.8730 XZZ= -17.5429 YZZ= -5.3918 YYZ= 5.8532 XYZ= 13.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3371.6693 YYYY= -1600.1183 ZZZZ= -857.3191 XXXY= 133.3864 XXXZ= -182.0606 YYYX= 38.8505 YYYZ= -7.8757 ZZZX= -5.2944 ZZZY= 2.0446 XXYY= -843.7813 XXZZ= -699.4857 YYZZ= -414.0725 XXYZ= -69.9191 YYXZ= -30.1400 ZZXY= 29.2229 N-N= 1.146311948269D+03 E-N=-3.824912565147D+03 KE= 6.548634933247D+02 Exact polarizability: 183.429 21.010 142.991 -2.022 2.503 152.507 Approx polarizability: 252.723 46.562 200.868 -5.265 8.436 252.012 Full mass-weighted force constant matrix: Low frequencies --- -10.0927 -0.0003 0.0006 0.0007 7.5681 15.5010 Low frequencies --- 33.1640 39.2116 61.4458 Diagonal vibrational polarizability: 20.3348660 32.9879076 2.1159560 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 32.9798 39.1361 61.4081 Red. masses -- 3.3083 3.4579 3.9213 Frc consts -- 0.0021 0.0031 0.0087 IR Inten -- 0.3559 0.0030 0.1561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.16 0.00 -0.06 0.03 -0.02 0.06 -0.12 0.04 2 6 -0.09 0.13 -0.01 -0.04 -0.02 -0.01 0.09 -0.17 0.02 3 6 0.00 -0.04 0.01 -0.02 -0.04 0.00 0.01 -0.06 -0.01 4 6 0.06 -0.16 0.03 -0.02 -0.02 0.00 -0.09 0.06 -0.02 5 6 0.04 -0.13 0.04 -0.04 0.02 -0.02 -0.13 0.12 0.00 6 6 -0.05 0.03 0.02 -0.07 0.05 -0.03 -0.06 0.05 0.02 7 8 -0.07 0.06 0.03 -0.10 0.10 -0.05 -0.12 0.14 0.03 8 6 0.00 -0.04 0.01 -0.01 -0.05 0.01 0.00 -0.05 -0.03 9 6 0.00 0.00 -0.01 -0.01 -0.04 0.02 -0.01 -0.03 -0.05 10 6 -0.02 -0.04 0.03 -0.01 -0.04 0.02 -0.02 -0.06 -0.03 11 6 -0.03 -0.05 0.04 0.02 -0.03 0.02 -0.04 -0.05 -0.03 12 6 0.05 0.01 -0.06 0.04 -0.02 0.07 0.06 0.00 -0.04 13 6 0.18 0.10 -0.10 -0.08 -0.12 0.11 0.21 0.04 -0.06 14 6 0.00 0.01 0.02 0.12 0.09 -0.07 0.01 0.04 0.06 15 6 0.03 0.01 -0.03 0.26 0.13 -0.07 -0.01 0.06 0.14 16 6 0.01 -0.07 0.01 -0.01 -0.06 0.01 0.02 -0.03 -0.04 17 1 -0.18 0.29 -0.01 -0.08 0.04 -0.03 0.12 -0.20 0.06 18 1 -0.14 0.23 -0.03 -0.04 -0.03 0.00 0.18 -0.29 0.03 19 1 0.12 -0.29 0.04 0.00 -0.03 0.00 -0.14 0.12 -0.04 20 1 0.09 -0.23 0.05 -0.04 0.04 -0.02 -0.21 0.23 -0.01 21 1 -0.13 0.18 0.02 -0.11 0.11 -0.05 -0.07 0.08 0.05 22 1 -0.02 0.02 -0.01 -0.03 -0.01 0.00 -0.03 0.00 -0.10 23 1 -0.02 0.01 -0.01 -0.01 -0.08 0.01 -0.05 -0.07 -0.04 24 1 -0.03 -0.03 0.04 -0.01 -0.05 0.05 -0.03 -0.04 -0.04 25 1 -0.02 -0.07 0.04 -0.02 -0.05 0.02 -0.02 -0.07 -0.03 26 1 -0.10 -0.06 0.06 0.02 -0.03 0.02 -0.01 -0.04 -0.02 27 1 0.00 -0.10 0.02 0.02 -0.03 0.00 -0.06 -0.02 -0.01 28 1 -0.01 0.01 0.04 0.03 -0.03 0.03 -0.06 -0.07 -0.04 29 1 0.03 -0.06 -0.15 0.12 0.00 0.18 0.04 -0.06 -0.12 30 1 0.22 0.11 -0.15 -0.06 -0.11 0.16 0.28 0.06 -0.07 31 1 0.22 0.08 -0.18 -0.13 -0.17 0.21 0.25 0.00 -0.13 32 1 0.20 0.18 -0.02 -0.15 -0.16 0.00 0.23 0.11 0.01 33 1 0.03 0.08 0.10 0.03 0.12 -0.16 0.05 0.03 0.10 34 1 -0.07 -0.04 0.05 0.17 0.11 -0.08 -0.06 0.07 0.04 35 1 -0.01 0.01 0.03 0.31 0.22 -0.15 -0.04 0.09 0.19 36 1 0.00 -0.06 -0.10 0.36 0.10 0.02 -0.04 0.08 0.12 37 1 0.10 0.06 -0.05 0.24 0.12 -0.06 0.04 0.03 0.18 38 1 0.02 -0.06 0.01 -0.02 -0.08 0.02 0.01 -0.04 -0.04 39 1 -0.02 -0.08 -0.01 -0.01 -0.07 0.00 0.05 -0.02 -0.03 40 1 0.02 -0.09 0.01 -0.02 -0.06 0.02 0.01 0.00 -0.05 4 5 6 A A A Frequencies -- 78.3708 86.8448 115.0259 Red. masses -- 2.1196 2.6592 2.5560 Frc consts -- 0.0077 0.0118 0.0199 IR Inten -- 0.0408 0.0604 0.1735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 -0.02 -0.01 0.01 -0.02 0.04 -0.01 2 6 0.01 0.02 -0.02 -0.04 0.02 -0.01 -0.04 0.08 -0.03 3 6 0.02 -0.01 -0.01 -0.04 0.01 -0.02 -0.05 0.07 -0.04 4 6 0.04 -0.03 -0.01 -0.06 0.00 -0.01 -0.07 0.08 -0.04 5 6 0.03 -0.02 -0.01 -0.05 -0.02 0.01 -0.05 0.04 -0.02 6 6 0.01 0.01 -0.02 -0.02 -0.04 0.02 -0.01 -0.01 0.00 7 8 0.01 0.01 -0.02 0.00 -0.09 0.05 0.05 -0.11 0.04 8 6 0.03 -0.01 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 -0.04 9 6 0.01 0.01 -0.05 -0.05 -0.01 -0.04 -0.03 -0.06 -0.05 10 6 0.01 -0.01 0.05 0.02 0.00 0.05 0.12 0.02 0.01 11 6 -0.11 0.02 0.10 0.28 0.10 -0.02 -0.07 0.08 0.10 12 6 0.01 0.01 -0.04 -0.01 0.01 -0.04 -0.01 -0.05 0.00 13 6 -0.06 -0.04 -0.01 0.01 0.01 -0.04 0.09 -0.08 0.02 14 6 0.04 0.02 -0.10 -0.01 0.05 -0.04 -0.04 0.01 0.07 15 6 -0.09 0.06 0.16 -0.02 0.08 0.07 0.07 0.02 0.01 16 6 0.06 -0.06 -0.03 -0.01 -0.08 -0.02 0.01 -0.08 -0.04 17 1 -0.01 0.06 -0.02 -0.01 -0.01 0.02 0.00 0.03 0.00 18 1 0.00 0.04 -0.02 -0.03 0.03 -0.01 -0.04 0.10 -0.04 19 1 0.04 -0.05 -0.01 -0.07 0.00 -0.02 -0.09 0.09 -0.05 20 1 0.04 -0.04 -0.01 -0.05 -0.04 0.02 -0.06 0.03 -0.01 21 1 0.00 0.04 -0.02 0.02 -0.09 0.06 0.08 -0.14 0.05 22 1 0.00 0.01 -0.06 -0.06 0.01 -0.09 -0.02 -0.06 -0.11 23 1 -0.01 0.01 -0.04 -0.09 -0.03 -0.03 -0.06 -0.11 -0.05 24 1 0.03 -0.02 -0.02 -0.01 -0.01 0.25 0.21 -0.08 -0.14 25 1 0.08 -0.02 0.12 -0.11 -0.06 -0.05 0.27 0.11 0.12 26 1 -0.09 0.02 0.13 0.17 0.08 0.05 0.12 0.11 0.10 27 1 -0.14 0.04 0.18 0.38 0.03 -0.27 -0.21 0.24 0.30 28 1 -0.19 0.01 0.03 0.47 0.25 0.12 -0.27 -0.08 -0.04 29 1 0.03 0.04 0.02 0.01 -0.01 -0.04 -0.03 -0.06 -0.03 30 1 0.00 -0.02 0.01 0.07 0.03 -0.04 0.07 -0.08 0.06 31 1 -0.09 -0.11 0.05 0.01 -0.05 -0.03 0.12 -0.08 -0.05 32 1 -0.12 -0.04 -0.08 -0.02 0.05 -0.05 0.14 -0.10 0.06 33 1 0.06 -0.18 -0.23 0.00 -0.01 -0.08 -0.05 0.11 0.13 34 1 0.16 0.20 -0.22 0.01 0.12 -0.09 -0.13 -0.05 0.10 35 1 -0.01 0.05 0.03 0.00 0.11 0.02 0.00 0.09 0.11 36 1 -0.08 0.31 0.37 -0.01 0.16 0.15 0.06 -0.11 -0.11 37 1 -0.30 -0.17 0.29 -0.09 -0.01 0.13 0.24 0.11 -0.02 38 1 0.07 -0.10 0.01 0.01 -0.07 0.00 0.04 -0.06 -0.03 39 1 0.09 -0.07 -0.07 -0.06 -0.10 -0.04 -0.04 -0.09 -0.07 40 1 0.05 -0.05 -0.03 0.01 -0.13 -0.01 0.04 -0.13 -0.03 7 8 9 A A A Frequencies -- 158.6295 191.2209 209.4784 Red. masses -- 2.1751 3.3787 2.4037 Frc consts -- 0.0322 0.0728 0.0621 IR Inten -- 0.1147 0.4710 0.4173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.01 0.01 0.04 -0.02 -0.04 0.09 0.00 2 6 -0.07 0.03 0.03 0.02 0.03 -0.09 -0.02 0.06 0.03 3 6 -0.04 0.03 0.04 -0.01 -0.01 -0.12 0.02 0.00 0.04 4 6 -0.04 0.07 0.03 -0.07 0.00 -0.10 -0.01 0.09 0.02 5 6 -0.04 0.07 0.01 -0.10 0.00 -0.03 -0.03 0.15 -0.01 6 6 -0.03 0.01 0.00 -0.04 0.00 0.01 0.00 0.07 -0.01 7 8 0.03 -0.07 -0.02 -0.03 -0.05 0.13 0.10 -0.08 -0.03 8 6 -0.01 -0.01 0.05 -0.01 0.00 -0.06 0.02 -0.03 0.02 9 6 0.01 -0.03 0.07 0.11 0.07 0.05 0.00 -0.01 -0.03 10 6 0.06 -0.01 -0.05 -0.08 0.01 0.01 -0.12 -0.06 0.03 11 6 0.01 -0.10 -0.06 -0.05 0.08 0.02 -0.05 -0.12 -0.01 12 6 0.04 -0.03 -0.01 0.12 0.06 0.08 0.01 0.00 -0.02 13 6 0.03 0.09 -0.07 0.04 0.04 0.08 0.02 -0.05 0.01 14 6 0.08 -0.04 -0.07 0.16 -0.06 0.01 0.01 0.00 -0.01 15 6 0.04 -0.02 0.02 0.00 -0.14 -0.02 -0.01 -0.01 0.00 16 6 -0.05 0.02 0.06 -0.08 -0.04 -0.03 0.09 -0.03 -0.01 17 1 -0.06 0.00 0.00 0.05 0.07 0.01 -0.05 0.08 -0.01 18 1 -0.08 0.02 0.04 0.05 0.05 -0.11 -0.02 0.05 0.03 19 1 -0.04 0.09 0.04 -0.11 -0.01 -0.13 0.00 0.10 0.03 20 1 -0.02 0.08 0.00 -0.15 -0.01 -0.01 -0.04 0.18 -0.02 21 1 0.03 -0.12 -0.03 0.05 -0.03 0.18 0.11 -0.16 -0.03 22 1 0.00 -0.03 0.10 0.08 0.09 0.17 -0.01 0.01 -0.07 23 1 0.02 0.00 0.07 0.22 0.07 0.01 -0.04 -0.03 -0.02 24 1 0.11 -0.05 -0.15 -0.12 0.05 0.09 -0.23 0.07 0.13 25 1 0.12 0.10 -0.04 -0.13 -0.09 0.00 -0.25 -0.19 -0.03 26 1 0.18 -0.08 -0.18 -0.16 0.06 0.11 -0.39 -0.18 0.04 27 1 -0.09 0.01 0.08 0.01 0.01 -0.07 0.16 -0.40 -0.21 28 1 -0.09 -0.31 -0.10 0.01 0.22 0.04 0.16 0.18 0.08 29 1 0.07 -0.09 -0.02 0.13 0.09 0.11 0.01 0.01 -0.01 30 1 0.18 0.13 -0.19 -0.05 0.01 0.08 -0.02 -0.06 0.06 31 1 0.00 0.01 -0.01 0.03 0.13 0.10 0.03 -0.03 -0.02 32 1 -0.08 0.25 -0.07 0.08 -0.03 0.07 0.06 -0.10 0.01 33 1 0.06 -0.12 -0.14 0.19 -0.16 -0.02 0.02 -0.01 0.00 34 1 0.15 0.03 -0.11 0.28 -0.06 0.02 0.01 0.00 -0.01 35 1 0.18 -0.04 -0.22 0.07 -0.28 -0.13 -0.08 0.00 0.13 36 1 0.14 0.15 0.28 0.00 -0.01 0.07 -0.08 -0.04 -0.11 37 1 -0.25 -0.17 0.07 -0.20 -0.17 -0.04 0.11 0.03 0.01 38 1 -0.07 0.03 0.04 -0.09 -0.04 -0.04 0.12 -0.04 0.03 39 1 -0.05 0.02 0.08 -0.10 -0.05 -0.05 0.12 -0.03 -0.03 40 1 -0.05 0.02 0.08 -0.07 -0.05 0.01 0.09 -0.02 -0.06 10 11 12 A A A Frequencies -- 227.2859 239.2361 249.6534 Red. masses -- 1.3130 1.3966 2.4010 Frc consts -- 0.0400 0.0471 0.0882 IR Inten -- 0.0371 0.0053 0.2337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.08 -0.04 0.02 2 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.07 -0.03 0.07 3 6 0.00 0.01 0.02 -0.01 0.00 0.01 -0.04 0.00 0.08 4 6 0.01 0.00 0.01 0.00 0.00 0.01 -0.02 -0.01 0.08 5 6 0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.04 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 0.01 7 8 0.01 0.01 -0.02 0.00 0.00 -0.02 -0.04 -0.03 -0.09 8 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 9 6 -0.02 -0.03 -0.01 -0.02 -0.05 0.00 -0.01 0.01 -0.03 10 6 -0.03 0.01 0.00 -0.03 0.02 -0.01 0.00 0.03 -0.02 11 6 -0.03 0.06 0.01 -0.03 0.10 0.02 0.01 0.09 -0.01 12 6 -0.04 -0.05 0.00 0.01 -0.06 0.00 0.08 0.03 -0.01 13 6 0.06 -0.03 -0.01 0.01 -0.01 -0.02 0.09 -0.07 0.04 14 6 -0.05 -0.04 0.02 0.02 -0.06 0.00 0.12 0.01 -0.08 15 6 0.05 -0.01 -0.01 0.05 -0.05 0.03 -0.06 -0.04 -0.03 16 6 0.01 0.05 -0.01 0.00 0.08 -0.01 0.05 0.09 -0.02 17 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.10 -0.05 0.01 18 1 0.00 0.00 0.02 -0.01 0.00 0.01 -0.10 -0.04 0.08 19 1 0.01 0.00 0.02 0.01 0.00 0.01 -0.01 0.01 0.09 20 1 0.02 0.00 0.00 0.01 -0.01 0.00 0.03 -0.01 0.03 21 1 -0.01 0.01 -0.03 -0.02 0.00 -0.03 -0.10 -0.06 -0.13 22 1 -0.01 -0.05 -0.04 -0.01 -0.05 -0.04 -0.05 0.06 -0.07 23 1 -0.03 -0.04 -0.01 -0.03 -0.07 0.00 -0.04 -0.04 -0.03 24 1 -0.05 0.03 0.03 -0.04 0.03 0.02 0.02 0.00 -0.02 25 1 -0.05 -0.03 0.00 -0.03 -0.02 0.00 0.02 0.05 -0.01 26 1 -0.16 0.04 0.10 -0.17 0.08 0.14 0.14 0.12 0.01 27 1 0.05 -0.03 -0.07 0.04 0.01 -0.08 -0.05 0.20 0.01 28 1 0.04 0.22 0.02 0.03 0.29 0.02 -0.03 0.02 -0.03 29 1 -0.07 -0.06 -0.04 0.03 -0.08 0.00 0.12 0.03 0.03 30 1 -0.13 -0.09 0.01 0.48 0.13 -0.11 -0.16 -0.14 0.16 31 1 0.13 0.14 -0.17 -0.09 -0.42 0.19 0.16 0.11 -0.10 32 1 0.25 -0.13 0.12 -0.35 0.29 -0.17 0.31 -0.29 0.09 33 1 -0.07 0.01 0.02 0.02 -0.06 -0.01 0.14 -0.12 -0.14 34 1 -0.06 -0.05 0.03 0.02 -0.04 -0.01 0.22 0.06 -0.11 35 1 0.30 0.01 -0.42 -0.01 0.00 0.11 -0.18 -0.15 0.17 36 1 0.31 0.10 0.37 0.01 -0.09 -0.04 -0.24 0.00 -0.21 37 1 -0.34 -0.12 0.00 0.16 -0.04 0.04 0.07 -0.03 -0.02 38 1 0.01 0.07 -0.02 0.00 0.11 -0.03 0.04 0.04 0.00 39 1 0.02 0.06 0.02 0.02 0.10 0.04 0.17 0.11 -0.01 40 1 0.01 0.06 -0.04 -0.01 0.10 -0.04 0.01 0.18 -0.08 13 14 15 A A A Frequencies -- 272.2339 292.2638 308.6318 Red. masses -- 1.7459 1.5017 2.3809 Frc consts -- 0.0762 0.0756 0.1336 IR Inten -- 0.1228 0.5318 0.0238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.05 -0.01 0.06 -0.01 0.02 2 6 -0.01 0.00 0.01 0.02 0.00 0.00 0.02 0.03 0.02 3 6 -0.01 0.00 0.01 0.03 -0.05 -0.01 -0.02 0.04 0.00 4 6 0.00 0.00 0.01 0.02 -0.01 -0.01 0.03 0.04 -0.01 5 6 0.00 -0.01 0.00 0.00 0.02 -0.01 0.06 0.00 0.00 6 6 -0.01 -0.01 0.00 0.01 0.03 0.00 0.08 0.02 0.01 7 8 0.00 0.00 -0.03 0.04 -0.01 0.02 0.05 0.06 0.01 8 6 0.00 0.01 -0.02 -0.01 -0.02 0.00 -0.04 0.00 0.02 9 6 -0.05 0.02 -0.05 0.01 -0.01 0.00 -0.06 -0.02 -0.02 10 6 -0.03 0.00 0.01 -0.14 -0.04 0.04 -0.04 0.00 0.02 11 6 0.02 -0.02 -0.01 0.02 0.05 0.00 -0.01 -0.02 0.00 12 6 0.00 0.06 0.07 -0.01 -0.03 -0.02 0.01 -0.01 -0.02 13 6 0.03 0.03 0.09 -0.01 -0.02 -0.03 0.12 -0.12 0.03 14 6 0.00 0.04 0.08 -0.01 -0.03 -0.01 0.02 0.04 -0.07 15 6 -0.06 -0.02 -0.08 0.04 -0.01 0.03 -0.08 0.01 -0.08 16 6 0.12 -0.05 -0.07 0.00 0.04 0.00 -0.17 -0.04 0.07 17 1 -0.02 0.00 0.00 -0.03 0.08 -0.01 0.06 -0.04 0.02 18 1 -0.01 0.00 0.01 0.03 0.01 -0.01 0.02 0.05 0.01 19 1 -0.01 0.00 0.01 0.02 0.01 -0.01 0.04 0.04 0.00 20 1 0.01 0.00 0.00 -0.01 0.03 -0.01 0.05 -0.01 0.01 21 1 -0.03 -0.01 -0.04 0.05 -0.01 0.03 0.04 0.09 0.01 22 1 -0.07 0.06 -0.15 0.01 -0.02 0.02 -0.07 0.00 -0.10 23 1 -0.10 -0.10 -0.04 0.02 0.01 0.00 -0.13 -0.06 0.00 24 1 -0.04 0.01 0.04 -0.22 0.04 0.21 -0.06 0.02 0.05 25 1 -0.05 -0.01 -0.01 -0.27 -0.17 -0.03 -0.08 -0.02 -0.01 26 1 0.20 0.01 -0.11 0.53 0.13 -0.11 0.03 -0.01 -0.04 27 1 -0.07 0.11 0.04 -0.21 0.45 0.07 -0.03 0.01 0.01 28 1 -0.03 -0.21 0.00 -0.09 -0.37 0.02 -0.02 -0.08 0.01 29 1 0.00 0.07 0.07 -0.02 -0.03 -0.03 0.05 -0.03 0.00 30 1 0.31 0.12 0.07 -0.02 -0.02 -0.03 0.26 -0.06 0.16 31 1 -0.03 -0.23 0.21 0.00 0.00 -0.05 0.14 -0.31 0.00 32 1 -0.19 0.19 0.00 0.01 -0.02 -0.02 0.07 -0.10 0.00 33 1 0.00 0.08 0.11 -0.02 -0.02 -0.01 0.02 -0.01 -0.11 34 1 0.02 -0.04 0.14 -0.03 -0.02 -0.02 0.08 0.06 -0.08 35 1 0.09 -0.17 -0.32 0.02 0.06 0.05 -0.06 -0.10 -0.10 36 1 0.04 0.04 0.09 0.05 -0.03 0.03 -0.12 0.09 -0.06 37 1 -0.36 -0.01 -0.15 0.09 -0.02 0.05 -0.17 -0.01 -0.08 38 1 0.19 -0.08 0.02 0.00 0.05 -0.02 -0.12 0.20 -0.05 39 1 0.15 -0.06 -0.13 0.03 0.06 0.04 -0.50 -0.06 0.16 40 1 0.13 -0.05 -0.14 -0.01 0.07 -0.03 -0.03 -0.30 0.14 16 17 18 A A A Frequencies -- 326.6179 342.6417 349.2573 Red. masses -- 2.5506 1.1803 1.1333 Frc consts -- 0.1603 0.0816 0.0814 IR Inten -- 0.5864 0.8271 104.2722 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.05 -0.02 0.01 0.00 0.01 -0.01 -0.01 2 6 -0.02 0.05 0.05 0.01 -0.02 0.00 0.00 0.00 -0.01 3 6 -0.06 0.09 0.03 0.02 -0.04 0.00 0.00 0.00 -0.01 4 6 -0.01 0.06 0.03 0.00 -0.03 0.00 -0.01 0.01 -0.01 5 6 0.06 -0.04 0.04 -0.03 0.01 0.00 -0.02 0.01 -0.01 6 6 0.06 -0.04 0.04 -0.03 0.00 0.00 -0.01 -0.01 -0.01 7 8 0.01 0.06 -0.06 -0.01 -0.02 -0.02 0.03 -0.07 0.02 8 6 -0.05 0.04 -0.03 0.02 -0.02 0.00 0.01 0.00 0.01 9 6 -0.02 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 10 6 -0.08 0.04 -0.04 0.02 -0.03 0.00 0.00 0.00 0.02 11 6 -0.04 0.04 -0.07 0.00 0.00 0.02 0.01 -0.02 0.02 12 6 0.00 -0.01 0.03 0.02 0.01 0.01 0.00 0.00 0.00 13 6 -0.04 0.07 -0.01 -0.03 0.03 0.00 0.00 0.00 0.00 14 6 0.04 -0.07 0.00 0.01 0.01 0.02 0.00 0.00 0.00 15 6 0.09 -0.05 0.08 -0.01 0.01 0.00 0.00 0.00 0.00 16 6 0.02 -0.16 -0.08 0.03 0.05 0.00 0.02 0.03 0.01 17 1 0.04 -0.10 0.05 -0.03 0.03 0.00 0.04 -0.06 0.00 18 1 -0.03 0.08 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 19 1 -0.02 0.10 0.04 -0.01 -0.03 0.00 -0.03 0.03 -0.02 20 1 0.06 -0.06 0.05 -0.03 0.02 0.00 -0.04 0.05 -0.02 21 1 -0.12 0.16 -0.11 0.04 -0.14 -0.01 -0.49 0.84 -0.10 22 1 -0.03 0.01 0.03 0.00 0.01 -0.03 0.00 0.00 -0.02 23 1 0.04 -0.02 -0.02 -0.02 -0.02 0.00 -0.02 -0.02 0.00 24 1 -0.11 0.09 0.01 0.03 -0.04 0.00 0.00 0.00 0.02 25 1 -0.13 0.01 -0.07 0.04 -0.02 0.01 0.00 -0.01 0.02 26 1 0.00 0.04 -0.10 -0.01 0.00 0.05 0.00 -0.02 0.00 27 1 -0.05 0.07 -0.09 0.00 0.00 0.03 0.01 -0.03 0.02 28 1 -0.03 -0.01 -0.05 -0.02 0.03 0.00 0.01 -0.03 0.02 29 1 0.00 -0.02 0.02 0.02 0.02 0.01 0.00 0.00 0.00 30 1 -0.16 0.03 -0.08 -0.09 0.01 -0.04 0.00 0.00 0.00 31 1 -0.02 0.23 -0.05 -0.05 0.09 0.02 0.00 0.01 -0.01 32 1 0.04 0.05 0.05 -0.02 0.01 -0.01 0.01 0.00 0.01 33 1 0.03 -0.11 -0.03 0.02 0.03 0.04 0.00 0.00 -0.01 34 1 0.09 -0.04 -0.01 -0.01 0.00 0.03 0.01 0.00 -0.01 35 1 0.03 0.05 0.17 0.00 -0.01 0.00 0.00 0.00 0.00 36 1 0.07 -0.10 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 37 1 0.23 -0.06 0.11 -0.02 0.01 0.00 0.00 0.00 0.00 38 1 0.21 -0.04 0.02 0.27 0.55 -0.11 0.05 0.09 -0.01 39 1 -0.25 -0.24 -0.19 -0.44 0.06 0.27 -0.01 0.04 0.05 40 1 0.18 -0.45 -0.11 0.29 -0.39 -0.16 0.04 0.00 -0.03 19 20 21 A A A Frequencies -- 356.4693 387.1299 415.6667 Red. masses -- 3.0715 2.4089 2.5086 Frc consts -- 0.2300 0.2127 0.2554 IR Inten -- 9.2759 0.3512 4.4672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.07 0.00 -0.06 0.02 0.02 0.03 0.08 2 6 0.03 -0.06 0.08 -0.04 0.04 -0.01 0.03 0.03 -0.02 3 6 0.05 -0.11 0.06 -0.01 0.06 0.00 -0.02 0.02 -0.05 4 6 0.04 -0.05 0.06 -0.03 0.02 0.03 -0.06 0.04 -0.04 5 6 -0.02 0.08 0.06 -0.03 -0.01 0.05 0.01 -0.05 0.07 6 6 -0.02 0.08 0.05 -0.04 -0.06 0.03 0.04 -0.02 0.09 7 8 0.09 -0.06 -0.07 -0.06 -0.02 -0.05 0.04 0.04 -0.11 8 6 0.01 -0.06 -0.05 0.04 0.06 -0.01 0.00 -0.03 -0.04 9 6 0.08 0.02 -0.01 0.15 0.13 -0.02 -0.04 -0.04 -0.10 10 6 0.02 -0.06 -0.12 -0.01 0.05 0.05 0.01 -0.05 0.06 11 6 -0.03 0.13 -0.08 0.01 -0.05 0.02 0.03 -0.06 0.08 12 6 0.04 0.03 -0.03 0.04 0.05 -0.13 0.10 0.01 -0.02 13 6 -0.04 -0.01 -0.01 0.01 -0.13 -0.06 -0.07 0.03 -0.05 14 6 -0.02 0.05 0.06 -0.04 -0.02 0.03 0.07 0.02 0.08 15 6 -0.03 0.03 -0.02 0.02 -0.01 0.02 0.01 -0.03 0.03 16 6 -0.11 -0.11 -0.02 0.01 0.01 0.01 -0.09 0.06 -0.02 17 1 -0.07 0.09 0.06 0.04 -0.07 0.05 0.04 0.09 0.11 18 1 0.05 -0.10 0.08 -0.07 0.06 0.00 0.09 0.05 -0.04 19 1 0.06 -0.05 0.08 -0.04 0.00 0.01 -0.14 0.07 -0.09 20 1 -0.05 0.10 0.07 -0.02 0.00 0.04 -0.06 -0.11 0.12 21 1 -0.18 0.18 -0.17 -0.10 -0.07 -0.07 -0.09 -0.06 -0.20 22 1 0.06 0.02 0.15 0.16 0.07 0.22 -0.10 0.06 -0.32 23 1 0.18 0.12 -0.03 0.28 0.30 -0.05 -0.21 -0.22 -0.06 24 1 0.06 -0.11 -0.15 -0.06 0.12 0.09 0.00 -0.04 0.09 25 1 0.08 -0.01 -0.08 -0.07 -0.01 0.02 -0.01 -0.10 0.06 26 1 -0.01 0.14 0.13 0.03 -0.06 -0.12 0.02 -0.07 0.04 27 1 -0.06 0.20 -0.12 0.01 -0.07 0.06 0.03 -0.08 0.09 28 1 -0.07 0.26 -0.15 0.01 -0.16 0.05 0.04 -0.09 0.09 29 1 0.02 0.06 -0.03 -0.03 0.12 -0.15 0.11 0.01 0.00 30 1 -0.03 -0.01 -0.01 0.13 -0.08 0.12 -0.22 -0.03 -0.13 31 1 -0.09 -0.04 0.09 -0.04 -0.34 0.05 -0.14 0.19 0.09 32 1 -0.12 -0.03 -0.11 -0.11 -0.20 -0.24 -0.09 -0.04 -0.12 33 1 0.02 0.13 0.16 0.03 0.08 0.20 0.14 0.07 0.21 34 1 -0.14 -0.02 0.10 -0.21 -0.10 0.08 -0.06 -0.05 0.12 35 1 0.02 -0.04 -0.10 0.09 0.06 -0.09 0.04 -0.12 0.00 36 1 0.00 0.05 0.03 0.12 -0.02 0.13 0.00 -0.01 0.02 37 1 -0.15 0.05 -0.05 -0.04 -0.03 0.02 -0.07 0.00 -0.02 38 1 -0.21 -0.19 -0.06 0.02 0.06 -0.02 -0.23 0.01 -0.11 39 1 -0.13 -0.14 -0.09 -0.10 -0.01 0.02 0.05 0.11 0.06 40 1 -0.13 -0.09 0.15 0.05 -0.08 0.04 -0.18 0.23 0.03 22 23 24 A A A Frequencies -- 425.1132 430.4771 447.9157 Red. masses -- 3.1187 2.7783 2.7529 Frc consts -- 0.3321 0.3033 0.3254 IR Inten -- 2.1803 2.8677 0.1413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.13 -0.10 -0.05 0.12 0.07 -0.02 0.03 -0.03 2 6 0.05 -0.16 0.05 0.12 -0.11 -0.03 0.05 -0.09 0.01 3 6 -0.01 0.02 0.06 0.02 -0.01 -0.07 0.04 -0.01 0.03 4 6 -0.08 0.20 0.02 -0.07 0.04 -0.06 0.07 -0.10 0.04 5 6 0.13 -0.15 -0.04 -0.01 -0.09 0.09 -0.02 0.05 -0.01 6 6 0.02 -0.03 -0.08 -0.04 0.03 0.09 -0.07 0.10 -0.04 7 8 -0.03 0.00 0.10 0.02 -0.03 -0.12 0.01 -0.06 0.02 8 6 0.01 0.00 0.02 0.00 0.03 -0.01 0.00 0.10 0.01 9 6 0.01 0.00 -0.02 0.02 0.04 0.05 -0.09 0.08 -0.12 10 6 -0.01 0.00 -0.02 0.01 0.04 0.03 0.02 0.14 0.04 11 6 -0.01 0.01 -0.02 0.01 -0.03 0.02 0.01 -0.03 0.00 12 6 0.06 0.01 -0.04 -0.11 -0.01 0.05 0.00 0.08 -0.03 13 6 -0.02 -0.03 -0.04 0.07 0.02 0.07 -0.01 0.01 0.01 14 6 0.02 0.01 0.04 -0.06 -0.04 -0.09 0.02 -0.08 0.01 15 6 0.00 -0.01 0.01 0.01 0.01 -0.02 0.08 -0.10 0.05 16 6 0.01 -0.02 0.02 0.01 0.00 -0.01 -0.07 -0.02 0.02 17 1 -0.24 0.24 -0.16 -0.02 0.24 0.12 0.00 -0.02 -0.03 18 1 0.09 -0.36 0.10 0.26 -0.21 -0.04 0.06 -0.20 0.04 19 1 -0.14 0.41 0.03 -0.16 0.06 -0.12 0.11 -0.21 0.05 20 1 0.28 -0.25 -0.06 -0.03 -0.23 0.15 0.04 0.03 -0.02 21 1 0.06 0.16 0.17 -0.16 -0.09 -0.22 0.03 -0.03 0.04 22 1 -0.01 0.03 -0.05 0.08 -0.05 0.15 -0.12 0.16 -0.43 23 1 -0.04 -0.01 0.00 0.12 0.10 0.02 -0.33 -0.13 -0.07 24 1 -0.02 0.01 -0.02 0.02 0.03 0.01 0.05 0.11 -0.01 25 1 -0.01 0.00 -0.02 0.02 0.04 0.03 0.04 0.19 0.04 26 1 -0.04 0.00 0.01 -0.03 -0.04 -0.05 -0.04 -0.04 -0.19 27 1 0.00 0.00 -0.05 0.03 -0.08 0.04 0.04 -0.12 0.08 28 1 0.00 0.05 -0.03 0.02 -0.05 0.04 0.02 -0.13 0.04 29 1 0.06 0.01 -0.05 -0.14 0.01 0.04 -0.04 0.12 -0.04 30 1 -0.06 -0.04 -0.02 0.20 0.06 0.11 -0.02 0.01 0.09 31 1 -0.07 -0.01 0.05 0.15 -0.10 -0.09 0.00 -0.02 0.00 32 1 -0.06 -0.09 -0.13 0.11 0.12 0.19 0.00 -0.05 -0.03 33 1 0.07 0.07 0.15 -0.15 -0.14 -0.26 0.05 -0.12 0.02 34 1 -0.08 -0.04 0.08 0.12 0.06 -0.15 0.06 -0.09 0.01 35 1 0.02 -0.05 -0.03 -0.03 0.13 0.03 0.09 0.03 0.04 36 1 0.01 0.01 0.03 0.02 -0.02 -0.02 0.14 -0.13 0.09 37 1 -0.06 0.01 -0.01 0.12 -0.03 0.03 0.15 -0.12 0.09 38 1 0.02 0.01 0.02 0.05 0.03 0.00 -0.11 -0.06 0.00 39 1 -0.04 -0.03 0.02 -0.01 0.00 -0.02 -0.15 -0.06 -0.07 40 1 0.03 -0.06 0.03 0.03 -0.03 -0.04 -0.05 -0.07 0.15 25 26 27 A A A Frequencies -- 494.7420 517.9028 532.9141 Red. masses -- 3.1155 2.6463 2.8006 Frc consts -- 0.4493 0.4182 0.4686 IR Inten -- 0.4190 3.3518 3.0430 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.00 0.00 0.03 -0.01 0.01 0.05 2 6 0.05 0.02 -0.11 0.03 -0.06 0.01 -0.02 0.00 -0.02 3 6 0.09 0.02 -0.05 -0.10 0.07 -0.04 -0.05 -0.09 -0.04 4 6 0.00 0.00 -0.03 0.02 -0.07 -0.04 -0.04 -0.01 -0.10 5 6 -0.03 -0.01 0.06 -0.01 -0.01 -0.02 -0.03 -0.02 -0.04 6 6 -0.06 -0.05 0.04 -0.05 0.16 0.00 0.09 -0.01 0.04 7 8 -0.07 -0.05 -0.05 0.07 -0.01 0.00 0.08 0.06 0.00 8 6 0.10 0.06 0.12 -0.11 0.04 0.02 -0.11 -0.06 0.11 9 6 -0.02 -0.07 0.04 -0.04 -0.06 0.12 -0.11 0.11 0.05 10 6 -0.04 0.08 -0.04 -0.02 0.10 0.04 0.01 -0.06 -0.04 11 6 -0.06 0.08 -0.11 0.00 0.00 0.01 0.00 0.02 -0.05 12 6 0.04 -0.06 0.00 0.07 -0.08 -0.02 0.01 0.12 -0.08 13 6 -0.01 -0.03 -0.05 -0.01 -0.06 -0.08 0.01 -0.03 -0.01 14 6 0.03 0.04 0.03 0.06 0.05 0.04 -0.01 -0.04 0.00 15 6 -0.03 0.03 -0.01 -0.03 0.03 -0.01 0.04 -0.06 0.03 16 6 0.09 -0.06 0.21 0.03 0.01 -0.05 0.07 0.00 0.10 17 1 0.10 0.11 0.07 0.10 -0.21 0.04 -0.08 0.08 0.02 18 1 0.04 0.06 -0.11 0.19 -0.23 0.01 0.02 0.13 -0.07 19 1 -0.11 -0.04 -0.11 0.14 -0.25 -0.01 -0.07 0.06 -0.11 20 1 -0.06 0.02 0.06 0.05 -0.24 0.04 -0.18 0.01 0.01 21 1 -0.13 -0.09 -0.08 0.05 -0.02 -0.01 0.05 0.04 -0.03 22 1 0.01 -0.06 -0.27 -0.04 -0.08 0.29 -0.19 0.20 0.05 23 1 -0.29 -0.19 0.12 0.13 0.05 0.07 -0.20 0.14 0.09 24 1 -0.13 0.21 -0.01 0.03 0.04 0.01 0.14 -0.21 -0.20 25 1 -0.13 0.03 -0.10 0.01 0.15 0.05 0.15 0.18 -0.01 26 1 -0.03 0.08 -0.09 -0.04 -0.02 -0.13 0.01 0.03 0.09 27 1 -0.08 0.11 -0.11 0.04 -0.08 0.03 -0.01 0.07 -0.11 28 1 -0.07 0.07 -0.12 0.04 -0.08 0.07 0.00 0.12 -0.08 29 1 0.08 -0.12 0.00 0.15 -0.18 -0.01 -0.01 0.12 -0.10 30 1 -0.08 -0.06 -0.11 -0.09 -0.09 -0.13 0.02 -0.01 0.23 31 1 -0.04 0.05 0.00 -0.05 0.01 0.00 0.01 -0.17 0.00 32 1 -0.02 -0.05 -0.07 -0.04 -0.10 -0.14 0.01 -0.19 -0.13 33 1 0.04 0.09 0.07 0.09 0.14 0.15 0.07 -0.03 0.09 34 1 -0.06 0.01 0.04 -0.09 -0.01 0.07 -0.02 -0.09 0.03 35 1 -0.02 -0.08 -0.01 -0.03 -0.13 0.00 0.06 0.05 0.00 36 1 -0.07 0.06 -0.04 -0.10 0.09 -0.04 0.10 -0.08 0.09 37 1 -0.09 0.05 -0.04 -0.13 0.06 -0.05 0.08 -0.10 0.07 38 1 0.09 -0.14 0.27 0.19 0.01 0.10 0.21 0.02 0.22 39 1 0.05 -0.11 0.07 0.09 -0.01 -0.12 0.19 0.02 0.11 40 1 0.10 -0.10 0.30 0.06 -0.02 -0.23 0.07 0.03 -0.13 28 29 30 A A A Frequencies -- 578.7932 657.4701 664.4192 Red. masses -- 2.3801 6.3853 4.2824 Frc consts -- 0.4698 1.6262 1.1138 IR Inten -- 9.0265 2.9575 3.4139 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 -0.18 -0.09 0.08 0.20 0.11 -0.13 2 6 0.00 0.04 -0.01 -0.13 -0.12 -0.24 0.21 0.10 0.02 3 6 -0.07 0.15 -0.02 0.07 0.03 -0.08 0.09 0.06 0.04 4 6 -0.01 0.03 0.00 0.31 0.16 -0.11 0.01 0.01 0.13 5 6 0.03 -0.05 0.02 0.24 0.18 0.24 0.00 0.02 0.04 6 6 -0.10 0.15 -0.02 -0.06 -0.03 0.08 -0.06 -0.07 -0.03 7 8 0.00 -0.03 0.00 -0.10 -0.05 0.07 -0.15 -0.10 -0.06 8 6 0.05 -0.06 0.02 -0.06 -0.01 0.01 -0.12 -0.02 0.02 9 6 0.02 0.03 -0.04 -0.08 0.01 0.04 -0.15 0.02 0.12 10 6 0.00 -0.16 -0.05 -0.01 -0.06 -0.01 -0.02 -0.10 -0.01 11 6 -0.01 0.00 -0.01 0.01 -0.02 0.02 0.02 -0.02 0.03 12 6 -0.02 0.06 -0.01 0.00 0.02 -0.01 0.00 0.04 -0.03 13 6 0.00 0.03 0.04 0.00 -0.01 -0.01 0.00 -0.02 -0.03 14 6 -0.03 -0.02 -0.01 0.02 0.00 0.00 0.03 0.00 0.00 15 6 0.01 -0.02 0.00 0.01 -0.01 0.01 0.01 -0.02 0.01 16 6 0.03 0.00 0.08 -0.03 0.01 -0.10 -0.06 0.00 -0.10 17 1 0.27 -0.40 0.06 -0.06 0.02 0.18 0.27 0.23 -0.05 18 1 0.14 -0.24 0.03 -0.07 -0.07 -0.27 0.13 0.10 0.04 19 1 0.13 -0.24 0.03 0.21 0.11 -0.18 -0.01 0.01 0.11 20 1 0.25 -0.38 0.06 0.25 0.20 0.22 0.14 0.14 -0.05 21 1 0.00 -0.04 0.00 -0.03 0.00 0.12 -0.16 -0.10 -0.06 22 1 -0.01 0.07 -0.09 -0.11 0.03 0.10 -0.20 0.07 0.26 23 1 -0.06 0.02 -0.02 -0.03 0.04 0.02 -0.07 0.11 0.11 24 1 -0.06 -0.08 0.00 0.05 -0.14 -0.07 0.09 -0.24 -0.12 25 1 -0.05 -0.21 -0.08 0.06 0.03 0.03 0.11 0.06 0.04 26 1 0.09 0.03 0.23 0.03 -0.01 0.09 0.08 -0.01 0.15 27 1 -0.07 0.14 -0.07 0.00 0.02 -0.04 0.00 0.05 -0.08 28 1 -0.06 0.12 -0.10 0.03 0.03 0.03 0.05 0.05 0.04 29 1 -0.06 0.11 -0.01 0.03 -0.03 -0.01 0.07 -0.07 -0.04 30 1 0.02 0.04 0.09 -0.01 -0.01 0.04 -0.01 -0.01 0.11 31 1 0.01 -0.02 0.01 0.00 -0.03 -0.01 0.00 -0.09 -0.02 32 1 0.00 0.01 0.03 0.01 -0.05 -0.04 0.02 -0.12 -0.10 33 1 -0.02 -0.05 -0.03 0.03 0.02 0.03 0.06 0.04 0.07 34 1 0.02 -0.01 -0.02 0.00 -0.02 0.02 -0.02 -0.05 0.04 35 1 0.01 0.06 -0.01 0.01 -0.02 0.01 0.01 -0.03 0.02 36 1 0.05 -0.04 0.03 0.00 0.00 0.01 0.00 0.01 0.02 37 1 0.05 -0.03 0.02 0.00 -0.02 0.01 0.01 -0.05 0.03 38 1 -0.03 0.03 0.00 0.03 0.03 -0.05 0.06 -0.01 0.01 39 1 0.05 0.03 0.16 -0.02 0.01 -0.10 0.02 0.00 -0.16 40 1 0.00 0.04 0.09 -0.01 -0.01 -0.19 -0.05 0.01 -0.27 31 32 33 A A A Frequencies -- 737.0202 773.8935 785.2815 Red. masses -- 3.9519 1.3591 1.3720 Frc consts -- 1.2648 0.4796 0.4985 IR Inten -- 1.6869 4.5150 8.2282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.12 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.00 2 6 0.06 -0.12 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.00 3 6 -0.16 0.27 -0.04 0.01 -0.01 0.00 0.02 -0.02 0.00 4 6 0.07 -0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 -0.08 0.12 -0.02 0.00 -0.01 0.00 0.00 -0.02 0.00 6 6 0.14 -0.23 0.03 -0.01 0.01 0.00 -0.02 0.03 0.00 7 8 -0.01 0.03 0.00 0.01 0.00 0.00 0.02 0.00 0.00 8 6 0.02 0.02 0.00 0.02 0.00 0.00 0.02 0.03 0.01 9 6 0.00 -0.01 -0.01 -0.01 -0.03 0.06 -0.05 0.02 0.07 10 6 0.04 -0.07 -0.03 0.04 0.01 -0.01 0.09 -0.01 -0.04 11 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.03 -0.01 0.00 12 6 0.00 0.01 -0.01 0.04 0.02 -0.02 -0.02 0.02 0.00 13 6 0.00 0.01 0.01 0.00 0.04 0.06 0.00 -0.02 -0.05 14 6 0.00 0.00 0.00 -0.02 -0.04 -0.11 0.01 0.02 0.05 15 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.02 16 6 0.02 0.00 0.03 -0.01 0.00 -0.04 -0.01 0.01 -0.04 17 1 -0.15 0.22 -0.03 -0.02 0.00 0.00 -0.05 0.06 -0.01 18 1 0.20 -0.37 0.05 -0.03 0.02 0.00 -0.07 0.09 -0.01 19 1 0.19 -0.34 0.04 -0.03 0.02 -0.01 -0.06 0.06 -0.01 20 1 -0.18 0.27 -0.04 -0.01 0.00 0.00 -0.02 0.00 0.00 21 1 -0.02 0.05 0.00 0.01 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.01 -0.04 0.01 -0.02 -0.05 0.03 0.03 23 1 0.01 0.02 -0.01 -0.08 -0.07 0.08 -0.10 0.04 0.09 24 1 -0.10 0.08 0.16 -0.07 0.11 0.19 -0.12 0.16 0.37 25 1 -0.15 -0.23 -0.14 -0.13 -0.13 -0.12 -0.26 -0.25 -0.27 26 1 0.01 -0.01 0.17 -0.07 -0.01 0.01 -0.12 -0.03 0.11 27 1 -0.04 0.04 0.09 -0.01 -0.04 0.17 -0.03 -0.06 0.35 28 1 -0.12 0.06 -0.13 -0.12 0.01 -0.12 -0.25 0.06 -0.28 29 1 0.00 0.02 0.00 0.12 -0.03 0.03 -0.04 -0.02 -0.06 30 1 -0.01 0.01 0.02 0.00 0.05 0.16 -0.01 -0.02 0.03 31 1 0.00 0.00 0.00 0.00 0.00 0.05 0.00 -0.06 -0.03 32 1 0.00 -0.01 0.00 0.02 -0.02 0.03 0.00 -0.08 -0.09 33 1 0.01 0.00 0.01 0.03 0.34 0.22 0.00 -0.19 -0.11 34 1 0.00 -0.01 0.00 -0.31 -0.37 0.11 0.17 0.19 -0.06 35 1 0.00 0.00 0.00 -0.09 0.19 0.09 0.05 -0.09 -0.05 36 1 0.00 0.00 0.00 -0.08 0.28 0.09 0.06 -0.17 -0.04 37 1 0.00 -0.01 0.00 0.06 -0.32 0.23 -0.02 0.16 -0.12 38 1 0.01 0.00 0.02 -0.01 -0.02 -0.03 -0.01 -0.02 -0.02 39 1 0.02 0.00 0.02 -0.01 -0.01 -0.06 -0.03 -0.01 -0.10 40 1 0.02 0.00 0.03 -0.01 0.00 -0.02 0.00 -0.01 -0.02 34 35 36 A A A Frequencies -- 812.9470 824.8925 830.2693 Red. masses -- 1.3790 1.7667 2.2399 Frc consts -- 0.5369 0.7083 0.9098 IR Inten -- 11.6767 0.8480 4.8953 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.11 0.01 0.00 -0.02 -0.01 -0.04 -0.01 -0.05 2 6 0.04 -0.07 0.01 0.00 -0.02 -0.02 -0.04 -0.03 -0.08 3 6 -0.03 0.05 -0.01 0.00 0.03 0.00 0.05 0.03 0.01 4 6 -0.01 0.01 0.00 -0.01 -0.01 0.02 -0.05 -0.05 0.07 5 6 -0.02 0.03 0.00 -0.01 0.00 0.01 -0.03 -0.06 0.04 6 6 -0.03 0.05 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00 7 8 0.01 -0.01 0.00 0.02 0.01 0.00 0.09 0.05 0.01 8 6 0.00 0.03 0.00 0.02 0.02 0.02 0.05 0.15 0.02 9 6 0.01 0.01 -0.02 0.07 -0.05 0.10 0.01 0.06 0.06 10 6 -0.01 -0.03 -0.01 -0.02 -0.01 0.00 -0.03 -0.10 -0.04 11 6 0.00 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.06 0.05 12 6 -0.01 -0.01 0.01 0.12 0.03 -0.01 -0.05 -0.02 0.03 13 6 -0.01 -0.01 0.00 0.04 0.03 0.02 -0.01 -0.04 -0.05 14 6 0.02 0.01 0.00 -0.11 -0.06 -0.01 0.04 0.02 0.00 15 6 0.01 0.00 0.00 -0.07 0.05 -0.02 0.03 -0.01 0.00 16 6 0.01 0.01 0.02 -0.02 0.01 -0.05 -0.01 0.05 -0.05 17 1 -0.41 0.69 -0.09 -0.07 0.09 -0.03 0.04 -0.15 -0.03 18 1 -0.22 0.37 -0.05 -0.05 0.02 -0.02 -0.10 -0.11 -0.04 19 1 0.08 -0.15 0.02 -0.02 -0.05 0.00 -0.23 0.10 -0.01 20 1 0.11 -0.20 0.03 0.01 -0.04 0.01 -0.18 0.19 0.01 21 1 -0.01 0.03 0.00 0.02 0.01 0.00 0.08 0.02 0.00 22 1 0.02 -0.01 0.00 0.01 0.07 -0.22 0.06 0.03 -0.16 23 1 0.03 0.02 -0.03 -0.17 -0.27 0.15 -0.16 -0.04 0.10 24 1 0.00 -0.02 -0.05 0.01 -0.02 -0.12 0.00 -0.06 -0.24 25 1 0.02 0.00 0.01 0.07 0.02 0.08 0.10 -0.01 0.05 26 1 0.05 0.00 0.07 0.06 0.01 0.02 0.19 -0.02 0.30 27 1 -0.01 0.04 -0.05 0.00 0.04 -0.13 -0.03 0.14 -0.19 28 1 0.02 0.02 0.02 0.09 -0.01 0.11 0.11 0.08 0.10 29 1 -0.01 0.01 0.03 0.06 -0.04 -0.14 -0.03 -0.01 0.06 30 1 0.02 0.00 -0.04 -0.11 -0.01 0.12 0.06 -0.02 -0.07 31 1 0.01 0.00 -0.04 -0.09 0.06 0.28 0.05 -0.07 -0.17 32 1 0.01 0.03 0.04 -0.06 -0.16 -0.23 0.04 0.03 0.05 33 1 0.00 0.06 0.02 -0.03 -0.30 -0.10 -0.01 0.15 0.03 34 1 -0.02 -0.03 0.02 0.03 0.10 -0.12 -0.02 -0.07 0.06 35 1 -0.01 -0.04 0.03 0.00 0.35 -0.16 -0.01 -0.14 0.08 36 1 -0.03 0.05 -0.01 0.17 -0.23 0.05 -0.10 0.14 -0.03 37 1 -0.01 -0.04 0.02 0.10 0.17 -0.08 -0.05 -0.08 0.04 38 1 0.01 -0.02 0.04 0.03 -0.02 0.02 0.01 -0.09 0.06 39 1 -0.01 -0.01 -0.02 -0.04 -0.02 -0.15 -0.17 -0.08 -0.35 40 1 0.01 0.00 0.04 0.01 -0.04 -0.08 0.07 -0.11 0.12 37 38 39 A A A Frequencies -- 843.4297 858.9694 896.4803 Red. masses -- 1.7410 3.1443 1.9285 Frc consts -- 0.7297 1.3669 0.9132 IR Inten -- 25.4185 8.5919 0.6318 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.04 -0.03 0.03 0.14 -0.01 -0.03 0.04 2 6 0.03 0.00 0.06 0.03 0.05 0.18 -0.01 0.01 0.04 3 6 -0.07 0.06 -0.01 -0.01 -0.07 0.00 -0.01 0.04 0.00 4 6 0.08 -0.07 -0.04 0.07 0.05 -0.18 0.01 -0.01 -0.04 5 6 0.08 -0.10 -0.02 0.00 0.04 -0.15 0.00 -0.03 -0.04 6 6 -0.05 0.09 -0.01 0.04 -0.03 0.01 0.00 0.02 0.00 7 8 -0.04 -0.05 0.00 -0.12 -0.06 -0.01 -0.01 -0.01 0.00 8 6 -0.03 0.02 -0.01 0.03 0.11 0.02 0.15 -0.05 -0.01 9 6 0.02 -0.01 -0.04 0.05 0.05 0.06 -0.06 -0.06 0.10 10 6 0.00 -0.02 -0.01 0.00 -0.05 -0.03 0.00 0.03 0.03 11 6 0.01 -0.01 0.01 0.01 -0.04 0.04 -0.05 0.02 -0.02 12 6 0.02 -0.01 0.00 -0.01 -0.02 0.04 -0.07 0.06 -0.04 13 6 0.01 0.00 0.02 -0.01 -0.03 -0.05 -0.02 0.05 -0.01 14 6 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.03 0.04 0.01 15 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.03 -0.04 0.02 16 6 0.00 0.00 0.04 -0.02 0.04 -0.04 0.03 -0.02 -0.07 17 1 -0.06 0.09 0.02 -0.01 -0.16 0.11 -0.13 0.12 0.00 18 1 0.03 0.10 0.03 0.14 0.10 0.14 0.05 -0.11 0.06 19 1 -0.20 0.51 -0.08 0.27 -0.08 -0.08 0.02 0.00 -0.04 20 1 -0.38 0.63 -0.12 0.12 -0.35 -0.07 -0.13 0.12 -0.05 21 1 -0.01 -0.07 0.01 -0.10 -0.04 0.00 -0.01 -0.01 0.00 22 1 0.02 -0.01 -0.01 0.07 0.08 -0.31 -0.02 -0.10 0.07 23 1 0.06 -0.02 -0.05 -0.20 -0.16 0.12 -0.10 0.01 0.13 24 1 -0.01 -0.01 0.00 -0.02 0.00 -0.08 -0.02 0.12 -0.13 25 1 -0.02 -0.01 -0.03 0.01 -0.01 -0.03 0.11 -0.11 0.19 26 1 0.01 -0.01 0.06 0.09 -0.02 0.22 0.06 0.04 -0.18 27 1 -0.01 0.02 0.00 -0.02 0.06 -0.03 0.01 0.03 -0.25 28 1 -0.01 0.03 -0.01 0.01 0.06 0.01 0.16 -0.07 0.19 29 1 0.01 0.01 0.00 -0.03 0.02 0.05 -0.03 -0.07 -0.12 30 1 -0.01 -0.01 -0.03 0.03 -0.03 -0.09 0.00 0.09 0.36 31 1 -0.02 0.05 0.07 0.03 -0.04 -0.11 0.02 -0.18 -0.09 32 1 -0.01 0.02 0.00 0.02 0.02 0.02 0.05 -0.16 -0.10 33 1 0.00 -0.03 0.00 -0.03 0.06 0.00 0.01 0.05 -0.01 34 1 -0.01 0.00 -0.01 -0.01 -0.04 0.02 0.03 0.06 0.00 35 1 -0.01 0.06 -0.02 -0.02 -0.02 0.03 0.03 -0.19 0.03 36 1 0.02 -0.02 0.01 -0.04 0.08 -0.01 -0.03 -0.01 -0.02 37 1 0.01 0.01 0.00 -0.02 -0.03 0.02 -0.04 -0.01 -0.01 38 1 0.05 -0.01 0.09 0.03 -0.10 0.10 -0.22 0.04 -0.36 39 1 0.02 -0.01 0.00 -0.12 -0.07 -0.34 -0.08 0.03 0.13 40 1 0.01 0.00 0.01 0.05 -0.09 0.09 -0.02 0.05 0.18 40 41 42 A A A Frequencies -- 916.0957 941.7800 953.1312 Red. masses -- 1.7559 1.3668 1.6849 Frc consts -- 0.8682 0.7142 0.9018 IR Inten -- 0.6908 0.2109 1.6307 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 -0.04 0.07 -0.01 0.02 -0.01 -0.01 2 6 -0.02 0.03 0.00 0.07 -0.11 0.01 -0.01 0.02 -0.01 3 6 -0.03 0.02 -0.01 -0.03 0.04 -0.01 -0.01 -0.02 0.00 4 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 0.02 5 6 0.02 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 0.02 6 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.10 0.04 0.01 -0.03 0.01 -0.06 0.01 0.02 9 6 0.10 0.08 0.06 0.04 -0.01 0.02 0.13 -0.09 -0.02 10 6 0.01 0.02 0.04 0.01 0.00 0.02 -0.01 0.00 -0.01 11 6 -0.02 0.04 -0.05 -0.01 0.01 -0.02 0.01 0.01 0.01 12 6 -0.01 0.00 0.07 -0.02 0.02 0.00 -0.06 0.02 -0.07 13 6 -0.02 -0.07 -0.07 -0.01 0.00 -0.02 -0.03 0.08 0.03 14 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.01 0.04 0.00 15 6 0.00 0.02 -0.01 0.01 0.00 0.00 0.06 -0.03 0.03 16 6 -0.04 -0.05 -0.05 -0.01 -0.02 -0.01 -0.06 0.02 0.03 17 1 -0.10 0.19 -0.04 0.22 -0.39 0.05 -0.02 0.07 -0.02 18 1 0.12 -0.20 0.03 -0.39 0.70 -0.10 0.10 -0.12 0.00 19 1 0.02 -0.05 0.02 -0.05 0.09 0.00 0.00 0.00 0.02 20 1 -0.05 0.16 -0.01 0.05 -0.04 0.01 0.04 0.01 0.01 21 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.26 -0.33 0.02 0.03 -0.10 0.17 -0.12 -0.22 23 1 -0.26 -0.21 0.15 -0.06 -0.09 0.05 -0.01 -0.19 0.02 24 1 0.04 -0.03 0.07 0.00 0.01 0.01 0.01 -0.06 0.04 25 1 0.01 0.03 0.03 0.01 -0.02 0.04 -0.03 0.05 -0.05 26 1 -0.08 0.02 -0.16 -0.01 0.01 -0.07 -0.04 -0.01 0.00 27 1 0.01 -0.04 0.02 0.00 0.00 -0.04 0.01 -0.03 0.09 28 1 -0.04 -0.02 -0.06 0.01 -0.02 0.01 -0.03 -0.01 -0.03 29 1 -0.08 0.18 0.15 -0.04 0.05 0.00 -0.15 0.02 -0.19 30 1 0.09 -0.05 -0.22 0.03 0.02 0.06 0.00 0.12 0.39 31 1 0.06 -0.05 -0.24 0.02 -0.06 -0.08 0.01 -0.15 -0.04 32 1 0.03 0.10 0.11 0.02 -0.02 0.01 0.05 -0.12 -0.04 33 1 -0.06 0.05 -0.01 -0.02 0.03 -0.01 -0.08 0.11 -0.06 34 1 0.03 -0.06 0.04 0.00 0.01 0.00 -0.07 0.11 -0.06 35 1 -0.03 0.01 0.03 0.01 -0.06 0.02 0.05 -0.36 0.07 36 1 -0.05 0.10 -0.01 -0.02 0.02 -0.02 -0.10 0.05 -0.09 37 1 -0.01 -0.03 0.03 -0.02 -0.01 0.00 -0.12 0.02 -0.04 38 1 0.03 0.10 -0.08 0.01 0.04 -0.03 0.22 -0.01 0.32 39 1 0.14 0.06 0.18 0.06 0.03 0.09 0.09 -0.02 -0.15 40 1 -0.09 0.07 -0.32 -0.04 0.05 -0.11 0.00 -0.05 -0.28 43 44 45 A A A Frequencies -- 967.4698 982.6495 1000.1976 Red. masses -- 1.3041 1.2049 1.9462 Frc consts -- 0.7192 0.6855 1.1471 IR Inten -- 1.0567 2.4842 5.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.02 0.01 4 6 0.06 -0.11 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 5 6 -0.05 0.08 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.02 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.04 -0.01 0.10 9 6 0.00 0.01 0.01 0.00 -0.03 0.01 -0.01 0.09 -0.01 10 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 0.04 11 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.04 -0.04 12 6 -0.01 0.00 0.01 0.02 0.01 -0.05 0.04 -0.11 -0.09 13 6 0.01 -0.01 -0.01 -0.08 0.00 0.02 0.03 0.00 0.12 14 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.04 0.03 -0.06 15 6 0.01 0.00 0.00 -0.05 0.01 0.04 0.05 -0.04 0.06 16 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 -0.03 -0.07 17 1 -0.03 0.05 -0.01 0.00 0.01 0.00 0.00 -0.01 0.02 18 1 0.06 -0.10 0.01 0.01 -0.02 0.00 -0.02 0.02 0.00 19 1 -0.39 0.68 -0.09 -0.04 0.07 -0.01 0.00 -0.03 -0.01 20 1 0.28 -0.48 0.07 0.02 -0.04 0.00 -0.04 0.00 -0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 1 0.00 0.02 0.00 0.00 -0.03 0.00 0.02 0.05 -0.04 23 1 -0.01 -0.01 0.01 -0.01 0.00 0.02 -0.18 0.22 0.07 24 1 0.00 0.02 0.00 -0.01 0.02 -0.01 -0.02 0.10 -0.04 25 1 0.01 -0.02 0.02 0.00 -0.01 0.00 -0.02 0.12 -0.03 26 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.07 -0.01 0.20 27 1 -0.01 0.02 -0.03 0.00 0.00 -0.01 -0.07 0.12 -0.09 28 1 0.01 0.01 0.00 0.01 0.00 0.02 -0.04 0.13 -0.12 29 1 -0.02 0.00 -0.02 0.21 0.09 0.26 0.06 -0.10 -0.05 30 1 0.00 -0.01 -0.01 0.17 0.09 0.07 -0.04 -0.04 -0.16 31 1 -0.01 0.01 0.03 0.13 -0.13 -0.38 -0.04 0.21 0.26 32 1 -0.01 -0.01 -0.02 0.11 0.16 0.35 -0.07 0.15 0.13 33 1 -0.03 0.02 -0.02 0.32 -0.12 0.23 -0.05 0.09 -0.03 34 1 0.02 0.00 0.01 -0.25 0.05 -0.09 -0.35 0.18 -0.20 35 1 -0.01 -0.02 0.02 0.06 0.10 -0.15 0.09 -0.36 0.01 36 1 -0.02 0.03 0.00 0.15 -0.29 0.03 -0.04 -0.10 -0.09 37 1 0.00 -0.03 0.01 0.03 0.23 -0.12 -0.13 0.13 -0.11 38 1 -0.02 0.02 -0.04 0.02 -0.02 0.04 -0.03 0.07 -0.15 39 1 0.02 0.01 0.06 -0.01 -0.01 -0.05 0.04 0.03 0.09 40 1 -0.01 0.02 -0.02 0.01 -0.02 -0.01 -0.07 0.06 -0.17 46 47 48 A A A Frequencies -- 1022.7106 1028.6840 1041.5557 Red. masses -- 1.5020 2.7691 2.8444 Frc consts -- 0.9256 1.7264 1.8180 IR Inten -- 7.5074 2.6164 1.0965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 -0.06 -0.01 0.21 0.00 0.00 0.02 2 6 0.00 0.00 -0.02 0.01 -0.01 -0.16 0.00 0.00 -0.02 3 6 0.02 0.00 0.00 0.05 0.03 0.00 -0.02 -0.01 -0.02 4 6 -0.01 0.00 0.02 -0.04 0.00 0.16 -0.01 0.00 0.04 5 6 0.00 -0.01 -0.03 0.00 -0.03 -0.21 0.02 0.01 -0.01 6 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 -0.01 7 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.03 0.01 0.01 0.01 -0.02 -0.02 -0.10 9 6 0.01 -0.04 -0.02 -0.01 -0.01 -0.01 0.02 -0.02 0.07 10 6 -0.03 0.10 -0.06 0.03 -0.04 0.04 -0.04 0.05 -0.15 11 6 0.03 -0.09 0.06 -0.02 0.03 -0.04 0.03 0.00 0.12 12 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.05 0.06 0.05 13 6 -0.01 0.02 -0.03 0.00 -0.01 0.00 0.02 -0.05 -0.04 14 6 0.03 -0.03 0.03 0.01 0.00 0.01 -0.12 0.18 -0.09 15 6 -0.02 0.03 -0.02 -0.01 0.00 -0.01 0.03 -0.17 0.05 16 6 -0.01 -0.08 -0.01 -0.03 0.01 0.01 0.04 -0.03 0.05 17 1 0.02 0.02 0.05 0.15 0.15 0.39 0.02 0.02 0.05 18 1 0.04 0.00 -0.03 0.25 0.08 -0.27 0.06 0.02 -0.05 19 1 0.03 0.00 0.05 0.15 0.12 0.31 0.02 0.03 0.07 20 1 0.03 0.02 -0.05 0.30 0.13 -0.37 0.11 0.05 -0.05 21 1 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.01 0.01 0.01 22 1 0.05 -0.09 0.01 0.00 -0.03 0.03 -0.12 0.17 -0.01 23 1 0.05 -0.02 -0.03 0.01 0.06 -0.01 0.05 -0.24 0.03 24 1 -0.11 0.27 -0.21 0.03 -0.07 0.09 -0.07 0.10 -0.15 25 1 -0.12 0.27 -0.21 0.05 -0.12 0.10 -0.05 -0.02 -0.13 26 1 0.18 -0.05 0.50 -0.04 0.02 -0.16 0.03 -0.01 0.03 27 1 -0.08 0.17 -0.03 0.01 -0.03 -0.05 0.07 -0.07 0.13 28 1 0.00 0.19 -0.05 0.00 -0.04 0.00 0.10 -0.09 0.21 29 1 -0.03 0.00 -0.02 0.00 0.00 0.00 0.14 0.13 0.21 30 1 0.01 0.03 0.11 0.00 -0.01 -0.03 0.02 -0.07 -0.22 31 1 0.01 -0.08 -0.07 0.00 0.02 0.02 0.00 0.08 -0.01 32 1 0.03 -0.06 -0.04 -0.01 0.01 0.00 -0.02 0.05 0.00 33 1 0.05 -0.06 0.03 0.01 -0.01 0.01 -0.19 0.25 -0.12 34 1 0.13 -0.08 0.07 0.04 -0.02 0.02 -0.21 0.24 -0.14 35 1 -0.03 0.13 -0.01 -0.01 0.05 0.00 0.05 -0.13 0.02 36 1 0.01 0.05 0.02 0.01 0.00 0.02 0.10 -0.26 0.07 37 1 0.04 -0.02 0.03 0.02 -0.02 0.02 0.07 -0.17 0.05 38 1 -0.02 0.12 -0.15 0.08 -0.01 0.13 -0.01 0.00 -0.02 39 1 0.14 0.06 0.31 0.02 -0.01 -0.09 0.03 0.00 0.14 40 1 -0.10 0.10 -0.21 -0.01 -0.02 -0.11 0.02 0.02 0.11 49 50 51 A A A Frequencies -- 1052.2868 1070.6425 1101.5933 Red. masses -- 2.0737 1.5328 2.1655 Frc consts -- 1.3529 1.0352 1.5483 IR Inten -- 0.8109 0.8278 2.4227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.02 0.01 0.00 0.01 0.01 0.00 2 6 0.00 0.01 0.03 0.00 -0.01 -0.03 0.00 -0.02 -0.03 3 6 0.03 0.01 0.01 -0.03 0.00 0.02 -0.01 0.05 0.04 4 6 0.01 0.00 -0.04 0.00 0.00 0.00 0.02 0.00 -0.02 5 6 -0.02 -0.01 0.01 0.00 0.00 -0.02 -0.02 -0.01 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 7 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.03 0.02 0.09 -0.04 0.02 0.05 0.04 -0.11 0.14 9 6 0.01 -0.09 -0.05 0.04 -0.03 0.00 0.02 -0.05 -0.01 10 6 0.06 -0.01 0.09 -0.07 -0.02 0.10 -0.09 0.02 -0.12 11 6 -0.04 -0.02 -0.07 0.05 -0.01 -0.07 0.05 0.05 0.09 12 6 -0.02 0.08 0.01 0.01 0.02 0.03 -0.03 0.03 -0.09 13 6 0.02 -0.04 -0.02 -0.01 0.01 -0.03 0.00 -0.04 0.06 14 6 -0.01 0.15 0.00 -0.02 0.04 -0.02 0.03 0.01 0.05 15 6 -0.03 -0.12 -0.02 0.00 -0.04 0.01 0.00 0.00 -0.03 16 6 -0.08 0.02 -0.03 0.08 0.02 -0.05 0.00 0.04 -0.06 17 1 -0.05 -0.04 -0.06 0.09 0.06 0.06 0.10 0.06 0.06 18 1 -0.05 -0.03 0.06 -0.01 0.00 -0.03 -0.10 0.00 0.00 19 1 -0.01 -0.05 -0.07 0.05 0.04 0.04 0.01 0.07 -0.01 20 1 -0.11 -0.05 0.06 -0.02 -0.01 -0.01 -0.11 -0.07 0.01 21 1 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 -0.06 -0.04 -0.03 22 1 0.13 -0.26 0.08 0.04 -0.03 -0.05 0.06 -0.11 0.02 23 1 0.05 0.16 -0.03 0.10 -0.16 -0.04 -0.17 0.22 0.10 24 1 -0.02 0.13 0.06 0.13 -0.32 0.08 0.00 -0.12 -0.13 25 1 0.02 -0.07 0.09 -0.01 0.40 -0.02 -0.05 0.20 -0.15 26 1 0.08 0.01 0.07 -0.11 -0.03 0.15 -0.13 0.01 -0.18 27 1 -0.08 0.12 -0.22 -0.05 0.03 0.17 0.12 -0.17 0.30 28 1 0.00 0.10 -0.08 -0.20 0.12 -0.33 0.00 -0.15 0.10 29 1 0.05 0.09 0.11 0.05 -0.01 0.06 -0.17 0.20 -0.11 30 1 0.00 -0.06 -0.19 0.01 0.03 0.10 0.02 -0.06 -0.23 31 1 -0.01 0.11 0.03 0.01 -0.08 -0.07 -0.01 0.17 0.07 32 1 -0.04 0.06 0.00 0.03 -0.07 -0.05 -0.07 0.19 0.16 33 1 0.02 0.08 -0.01 -0.04 0.05 -0.02 0.04 -0.06 0.00 34 1 0.19 0.05 0.09 -0.04 0.05 -0.02 0.20 -0.03 0.09 35 1 -0.05 0.29 -0.02 0.00 0.01 -0.01 -0.04 0.09 0.02 36 1 0.17 -0.17 0.18 0.04 -0.07 0.03 0.00 0.08 0.03 37 1 0.22 -0.27 0.15 0.03 -0.04 0.02 0.04 -0.09 0.05 38 1 0.14 0.02 0.17 -0.22 -0.04 -0.29 -0.07 -0.08 -0.05 39 1 0.05 0.00 -0.14 -0.18 -0.01 0.01 -0.14 -0.04 -0.24 40 1 -0.04 -0.03 -0.29 0.05 0.02 0.36 0.05 -0.07 0.09 52 53 54 A A A Frequencies -- 1117.8144 1138.4295 1147.3301 Red. masses -- 1.7901 1.6619 1.9984 Frc consts -- 1.3179 1.2690 1.5499 IR Inten -- 5.8924 10.6566 3.6858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.03 -0.01 0.00 0.02 -0.08 -0.04 0.05 2 6 0.02 0.01 0.04 0.03 0.02 0.03 0.05 0.03 0.05 3 6 0.09 0.07 -0.02 -0.10 -0.06 -0.08 0.14 0.08 -0.02 4 6 0.00 -0.01 0.00 -0.07 -0.04 0.03 -0.02 -0.02 -0.01 5 6 -0.01 -0.01 -0.01 0.06 0.05 0.07 -0.01 0.00 -0.01 6 6 0.00 0.00 -0.02 0.01 0.00 -0.05 -0.01 -0.01 -0.02 7 8 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.00 8 6 0.03 0.04 -0.03 0.01 -0.03 -0.01 0.00 0.02 -0.01 9 6 0.00 0.08 0.00 0.02 0.01 0.03 -0.03 -0.10 0.01 10 6 -0.08 -0.05 -0.04 0.00 0.02 0.02 -0.05 -0.01 0.03 11 6 0.05 0.05 0.02 0.00 -0.02 -0.01 0.02 0.00 -0.02 12 6 -0.04 -0.09 0.02 -0.04 -0.02 -0.06 0.04 0.12 0.00 13 6 0.01 0.04 -0.01 0.00 -0.01 0.03 0.00 -0.04 0.00 14 6 0.04 0.07 -0.01 0.03 0.03 0.02 -0.05 -0.07 -0.01 15 6 -0.05 -0.04 -0.01 -0.02 -0.01 -0.02 0.05 0.04 0.02 16 6 -0.03 -0.06 0.02 0.02 0.03 -0.01 -0.01 -0.01 0.01 17 1 -0.19 -0.12 -0.08 -0.17 -0.11 -0.11 -0.34 -0.22 -0.16 18 1 -0.02 0.01 0.06 0.36 0.19 -0.13 0.08 0.05 0.04 19 1 -0.15 -0.08 -0.12 -0.24 -0.15 -0.09 -0.32 -0.21 -0.26 20 1 0.02 0.00 -0.03 0.50 0.28 -0.14 0.16 0.08 -0.10 21 1 0.04 0.03 0.02 0.17 0.11 0.10 0.06 0.04 0.03 22 1 0.16 -0.11 -0.11 0.10 -0.07 -0.08 -0.13 -0.01 0.20 23 1 -0.09 0.09 0.03 -0.15 0.09 0.10 0.12 -0.08 -0.04 24 1 0.08 -0.31 -0.04 -0.01 0.05 -0.01 0.05 -0.15 -0.01 25 1 0.02 0.13 -0.01 -0.01 0.06 0.00 0.01 0.11 0.03 26 1 -0.15 0.00 -0.15 0.03 -0.01 0.07 -0.05 -0.01 0.05 27 1 0.08 -0.14 0.27 -0.03 0.05 -0.03 -0.01 0.00 0.09 28 1 -0.07 -0.10 -0.04 -0.01 0.05 -0.04 -0.07 0.02 -0.11 29 1 0.13 -0.34 0.00 -0.05 -0.04 -0.09 -0.06 0.32 0.06 30 1 -0.05 0.03 0.17 -0.01 -0.02 -0.06 0.04 -0.04 -0.18 31 1 -0.02 -0.06 0.06 -0.01 0.07 0.06 0.02 0.08 -0.03 32 1 0.02 -0.11 -0.11 -0.03 0.07 0.06 -0.02 0.09 0.06 33 1 0.13 0.03 0.07 0.08 -0.02 0.03 -0.09 -0.03 -0.04 34 1 0.01 0.01 0.03 0.09 0.00 0.05 -0.05 -0.02 -0.04 35 1 -0.02 0.20 -0.07 -0.02 0.11 -0.01 0.03 -0.21 0.06 36 1 0.12 -0.16 0.11 0.05 -0.02 0.05 -0.11 0.12 -0.11 37 1 0.13 -0.05 0.04 0.07 -0.06 0.04 -0.14 0.08 -0.05 38 1 0.05 0.10 -0.01 -0.04 -0.05 -0.02 0.02 0.01 0.01 39 1 0.14 0.03 0.19 -0.08 -0.02 -0.09 0.03 0.00 0.02 40 1 -0.08 0.07 -0.21 0.04 -0.03 0.19 -0.02 0.01 -0.06 55 56 57 A A A Frequencies -- 1175.6277 1187.9333 1198.5969 Red. masses -- 2.0968 2.0220 1.4504 Frc consts -- 1.7075 1.6812 1.2277 IR Inten -- 8.5369 0.7456 175.7405 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 0.05 2 6 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 3 6 -0.01 -0.04 -0.01 -0.05 -0.02 0.00 0.01 0.01 -0.03 4 6 0.01 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.04 5 6 -0.01 0.00 0.00 0.01 0.01 0.01 -0.03 -0.01 0.04 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.09 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.06 8 6 -0.06 0.16 -0.09 0.03 -0.03 0.09 0.05 -0.04 -0.04 9 6 0.02 -0.05 0.10 0.00 -0.01 -0.05 -0.01 0.00 0.01 10 6 0.00 -0.05 0.01 0.00 -0.01 -0.02 -0.03 0.02 0.02 11 6 0.00 0.01 -0.02 0.00 0.02 0.02 0.02 -0.01 -0.01 12 6 -0.09 0.08 -0.10 -0.10 0.08 0.13 -0.01 0.01 0.01 13 6 0.05 -0.06 0.06 0.10 0.00 -0.06 0.01 0.00 0.00 14 6 0.06 0.00 -0.02 0.04 -0.05 -0.12 0.00 -0.01 -0.01 15 6 -0.01 0.01 0.01 -0.01 0.03 0.09 0.00 0.00 0.01 16 6 0.04 -0.08 0.02 -0.02 0.01 -0.03 -0.02 0.02 0.01 17 1 0.10 0.07 0.06 0.04 0.03 0.01 0.12 0.09 0.16 18 1 -0.06 -0.06 0.02 0.06 0.04 -0.04 0.01 0.02 -0.01 19 1 0.15 0.06 0.11 -0.04 -0.01 -0.02 0.03 0.03 0.06 20 1 -0.12 -0.06 0.06 0.12 0.06 -0.04 -0.37 -0.19 0.22 21 1 0.01 0.01 0.01 0.00 0.00 0.00 0.59 0.40 0.34 22 1 0.17 -0.20 -0.18 0.19 -0.25 -0.01 -0.03 0.01 0.03 23 1 -0.04 -0.14 0.10 0.03 0.06 -0.05 -0.03 0.04 0.02 24 1 0.04 -0.13 0.07 -0.03 0.05 -0.04 0.02 -0.03 -0.04 25 1 0.04 -0.08 0.06 -0.02 0.02 -0.06 0.02 0.07 0.05 26 1 -0.03 0.00 -0.01 -0.02 0.01 -0.08 -0.02 -0.02 0.06 27 1 0.01 -0.02 0.01 0.03 -0.04 0.02 -0.02 0.03 0.05 28 1 -0.01 -0.03 -0.02 0.02 -0.04 0.05 -0.05 0.04 -0.08 29 1 -0.20 0.17 -0.15 0.04 0.05 0.27 0.01 0.01 0.02 30 1 -0.04 -0.12 -0.31 -0.16 -0.08 -0.07 -0.01 -0.01 -0.02 31 1 -0.03 0.25 0.20 -0.05 0.04 0.22 0.00 0.01 0.02 32 1 -0.13 0.17 0.05 -0.08 -0.16 -0.36 -0.01 0.00 -0.02 33 1 0.21 -0.04 0.14 0.17 0.14 0.18 0.00 0.01 0.01 34 1 0.01 -0.07 0.03 -0.22 -0.24 0.00 -0.01 -0.02 0.00 35 1 0.02 0.00 -0.03 0.11 -0.14 -0.10 0.01 -0.02 0.00 36 1 0.02 -0.04 0.00 0.02 -0.22 -0.07 -0.01 -0.01 -0.01 37 1 0.01 0.06 -0.02 -0.09 0.32 -0.15 -0.01 0.03 -0.01 38 1 -0.05 0.12 -0.19 0.00 -0.02 0.01 0.05 -0.03 0.11 39 1 0.11 0.05 0.36 -0.02 -0.01 -0.08 0.01 -0.01 -0.09 40 1 -0.07 0.13 -0.01 0.00 -0.02 -0.04 0.03 -0.05 -0.02 58 59 60 A A A Frequencies -- 1206.5129 1213.4778 1234.1430 Red. masses -- 2.2321 1.1389 1.9161 Frc consts -- 1.9144 0.9881 1.7195 IR Inten -- 21.1369 13.3434 0.7790 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.03 -0.02 -0.02 0.04 0.02 -0.03 2 6 0.00 0.00 -0.01 0.05 0.02 -0.04 -0.03 -0.02 0.01 3 6 -0.03 -0.04 0.01 -0.02 -0.01 0.00 -0.10 -0.06 -0.04 4 6 -0.03 -0.01 -0.01 0.02 0.02 0.04 -0.01 0.00 0.00 5 6 0.01 0.01 0.03 -0.01 -0.01 0.01 0.02 0.01 0.02 6 6 0.02 0.01 -0.04 0.02 0.01 0.01 -0.01 0.00 0.02 7 8 -0.02 -0.02 -0.03 -0.01 -0.01 0.01 0.01 0.01 0.01 8 6 -0.06 0.14 0.18 0.01 0.01 0.02 0.14 0.05 -0.06 9 6 0.00 -0.01 -0.06 -0.01 0.00 0.00 -0.07 0.00 0.01 10 6 0.05 -0.09 -0.06 0.00 -0.01 -0.01 -0.08 -0.02 0.02 11 6 -0.04 0.06 0.03 0.00 0.01 0.00 0.06 0.01 -0.01 12 6 0.08 0.01 0.01 0.00 0.01 0.00 0.07 0.05 0.01 13 6 -0.04 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 14 6 -0.06 -0.01 0.03 -0.01 0.00 0.00 -0.08 -0.03 0.03 15 6 0.03 0.00 -0.02 0.00 0.00 0.00 0.05 0.01 -0.02 16 6 0.02 -0.07 -0.05 0.00 -0.01 -0.01 -0.04 -0.01 0.02 17 1 0.09 0.06 0.09 -0.40 -0.28 -0.33 0.11 0.07 0.03 18 1 0.15 0.04 -0.07 0.44 0.21 -0.22 -0.05 -0.02 0.01 19 1 -0.14 -0.10 -0.10 0.27 0.19 0.26 0.13 0.10 0.12 20 1 0.03 0.02 0.03 -0.32 -0.17 0.17 0.14 0.08 -0.04 21 1 0.33 0.22 0.19 -0.09 -0.06 -0.04 -0.14 -0.09 -0.08 22 1 0.14 -0.18 0.01 0.02 -0.02 -0.02 0.23 -0.35 -0.05 23 1 0.09 0.06 -0.08 0.01 0.02 -0.01 -0.11 0.29 0.07 24 1 -0.05 0.03 0.06 0.00 0.00 -0.01 0.00 -0.04 -0.21 25 1 -0.04 -0.12 -0.13 0.00 0.01 -0.01 0.10 0.04 0.16 26 1 -0.01 0.05 -0.23 -0.01 0.00 -0.03 -0.10 -0.02 0.01 27 1 0.08 -0.12 -0.05 0.01 -0.02 0.01 0.02 -0.03 0.20 28 1 0.09 -0.16 0.22 0.00 -0.02 0.01 -0.12 0.01 -0.17 29 1 0.15 0.00 0.09 0.02 0.00 0.02 0.31 -0.04 0.21 30 1 0.06 0.05 0.08 0.00 0.00 0.00 0.05 0.01 -0.01 31 1 0.03 -0.08 -0.13 0.00 0.00 0.00 0.02 -0.01 -0.08 32 1 0.06 -0.03 0.05 0.00 0.00 0.00 0.03 0.00 0.04 33 1 -0.13 -0.06 -0.09 -0.01 0.00 0.00 -0.08 -0.15 -0.05 34 1 0.02 0.09 -0.03 0.00 0.00 0.00 0.03 0.07 -0.03 35 1 -0.03 -0.03 0.06 0.00 -0.01 0.00 -0.02 -0.10 0.10 36 1 -0.05 0.12 -0.02 -0.01 0.01 -0.01 -0.09 0.17 -0.06 37 1 -0.04 -0.09 0.03 -0.01 0.00 0.00 -0.09 -0.07 0.02 38 1 -0.11 0.11 -0.29 0.00 0.01 -0.02 0.11 0.06 0.11 39 1 -0.01 0.02 0.21 0.00 0.00 0.00 0.12 0.01 0.02 40 1 -0.10 0.15 -0.02 -0.02 0.02 0.03 -0.03 -0.01 -0.17 61 62 63 A A A Frequencies -- 1283.7880 1310.1927 1311.5523 Red. masses -- 1.4380 1.4522 2.3492 Frc consts -- 1.3964 1.4688 2.3809 IR Inten -- 4.4626 27.2877 66.8586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.04 0.02 0.02 0.05 0.03 0.01 2 6 0.01 0.00 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 -0.07 3 6 0.05 0.04 -0.02 0.01 0.00 -0.04 -0.01 -0.01 0.04 4 6 0.01 0.01 0.02 -0.02 -0.01 0.03 -0.07 -0.04 0.03 5 6 -0.01 -0.01 -0.01 0.02 0.01 -0.01 0.07 0.04 -0.03 6 6 0.00 0.00 -0.01 0.10 0.06 0.02 0.21 0.13 0.06 7 8 0.00 0.00 0.00 -0.05 -0.03 0.00 -0.11 -0.07 -0.01 8 6 -0.08 -0.07 -0.03 -0.01 0.00 -0.03 0.01 0.01 0.01 9 6 0.02 0.03 0.01 -0.01 -0.01 0.00 0.02 0.00 -0.01 10 6 0.04 0.04 -0.02 0.01 0.01 -0.01 -0.01 -0.01 0.00 11 6 -0.05 -0.03 0.02 -0.03 -0.01 0.01 0.02 0.01 -0.01 12 6 -0.04 0.04 -0.01 0.07 0.02 0.00 -0.05 -0.02 0.00 13 6 0.02 0.00 0.00 -0.03 -0.01 0.01 0.03 0.01 -0.01 14 6 -0.06 0.00 0.02 0.02 -0.02 -0.03 -0.01 0.01 0.02 15 6 0.05 0.01 -0.03 -0.04 0.00 0.06 0.03 0.00 -0.05 16 6 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 1 -0.06 -0.04 -0.02 -0.12 -0.09 -0.12 -0.17 -0.12 -0.20 18 1 -0.09 -0.04 0.05 -0.22 -0.11 0.07 -0.25 -0.14 0.02 19 1 -0.01 0.00 0.00 -0.08 -0.04 -0.01 -0.30 -0.19 -0.15 20 1 -0.06 -0.03 0.01 -0.02 -0.01 0.02 -0.09 -0.05 0.07 21 1 -0.01 -0.01 -0.01 -0.11 -0.07 -0.04 -0.16 -0.10 -0.03 22 1 0.30 -0.29 -0.18 0.13 -0.17 -0.04 -0.11 0.14 0.09 23 1 -0.13 0.08 0.07 -0.16 0.23 0.09 0.05 -0.12 -0.03 24 1 0.11 -0.18 0.28 0.08 -0.16 0.17 -0.06 0.13 -0.13 25 1 -0.12 0.07 -0.19 -0.06 0.07 -0.11 0.07 -0.10 0.12 26 1 0.11 0.00 0.01 0.06 0.00 -0.01 -0.05 0.00 0.02 27 1 -0.04 0.05 -0.18 -0.02 0.02 -0.09 0.01 -0.01 0.07 28 1 0.09 0.05 0.13 0.04 0.02 0.06 -0.04 -0.02 -0.06 29 1 0.35 -0.18 0.26 0.00 -0.03 -0.12 -0.02 0.08 0.14 30 1 -0.03 -0.02 -0.02 0.08 0.03 0.00 -0.07 -0.02 0.02 31 1 -0.01 0.03 0.04 0.02 0.00 -0.10 -0.02 0.00 0.08 32 1 -0.02 0.00 -0.04 0.03 0.01 0.08 -0.02 -0.02 -0.08 33 1 0.18 -0.29 0.10 -0.37 0.36 -0.22 0.27 -0.27 0.16 34 1 0.00 0.08 -0.03 0.23 -0.27 0.17 -0.20 0.22 -0.14 35 1 -0.03 -0.08 0.10 0.06 0.01 -0.10 -0.05 0.00 0.07 36 1 -0.06 0.15 -0.04 0.02 -0.17 -0.01 -0.02 0.13 0.01 37 1 -0.07 -0.11 0.04 0.00 0.19 -0.07 0.00 -0.15 0.06 38 1 -0.04 -0.07 0.00 -0.03 -0.01 -0.03 0.00 -0.01 0.01 39 1 -0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 0.01 40 1 0.05 -0.03 0.10 0.02 -0.01 0.00 0.00 0.00 -0.04 64 65 66 A A A Frequencies -- 1321.3070 1333.2067 1345.8456 Red. masses -- 1.2093 1.7934 1.5288 Frc consts -- 1.2440 1.8781 1.6315 IR Inten -- 1.2573 6.7177 8.9300 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.04 -0.05 -0.02 -0.02 -0.04 2 6 0.00 0.00 0.01 0.04 0.02 -0.04 0.01 0.00 -0.02 3 6 0.01 0.00 -0.01 -0.01 0.02 0.19 -0.05 -0.01 0.09 4 6 0.01 0.01 0.00 -0.02 -0.02 -0.04 -0.02 -0.02 -0.03 5 6 -0.01 0.00 0.00 0.07 0.03 -0.05 0.05 0.03 -0.02 6 6 -0.01 -0.01 -0.01 -0.01 0.00 0.03 0.01 0.01 0.02 7 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 -0.02 0.02 -0.03 -0.06 -0.01 -0.05 0.12 0.01 -0.04 9 6 0.01 -0.05 -0.01 0.03 0.00 0.00 -0.05 0.01 0.02 10 6 0.00 0.01 -0.01 -0.02 0.04 -0.01 0.01 0.00 0.00 11 6 -0.01 -0.01 0.01 0.03 -0.02 -0.01 -0.06 -0.01 0.01 12 6 0.02 -0.07 0.02 0.00 0.00 -0.02 0.02 0.01 0.02 13 6 0.02 0.04 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 14 6 0.04 -0.01 0.02 -0.01 0.00 0.00 0.02 0.00 0.00 15 6 -0.01 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.01 16 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.04 -0.01 0.01 17 1 0.01 0.01 0.01 0.19 0.13 0.15 0.14 0.09 0.09 18 1 0.01 0.00 0.00 0.30 0.15 -0.16 0.18 0.10 -0.10 19 1 0.03 0.02 0.02 -0.26 -0.18 -0.24 -0.11 -0.07 -0.10 20 1 0.00 0.00 0.00 -0.23 -0.12 0.10 -0.07 -0.04 0.05 21 1 -0.01 -0.01 -0.01 0.02 0.02 0.02 -0.01 -0.01 0.00 22 1 -0.03 -0.01 0.04 0.10 -0.08 -0.05 -0.01 -0.03 0.04 23 1 -0.33 0.41 0.17 -0.21 0.17 0.11 0.14 -0.13 -0.06 24 1 0.05 -0.12 0.10 0.00 0.02 -0.06 0.16 -0.36 0.33 25 1 -0.01 0.00 -0.01 0.12 -0.32 0.27 -0.17 0.38 -0.34 26 1 0.04 0.00 -0.01 -0.01 -0.02 0.07 0.08 0.02 -0.01 27 1 -0.01 0.01 -0.04 -0.03 0.04 0.08 -0.02 0.00 -0.14 28 1 0.02 0.03 0.02 -0.03 0.06 -0.09 0.09 0.00 0.14 29 1 -0.24 0.56 0.28 0.16 -0.06 0.12 -0.16 0.01 -0.19 30 1 -0.05 0.02 0.11 0.01 0.01 0.03 0.02 -0.01 -0.06 31 1 -0.02 -0.07 0.07 0.00 0.01 0.00 0.01 0.00 -0.03 32 1 0.03 -0.10 -0.13 0.00 0.00 0.01 0.00 0.00 0.02 33 1 -0.05 0.03 -0.05 -0.11 0.07 -0.07 0.05 -0.01 0.03 34 1 -0.24 0.18 -0.13 0.16 -0.14 0.11 -0.16 0.13 -0.11 35 1 -0.03 0.09 -0.01 0.02 -0.03 -0.01 -0.01 0.05 0.00 36 1 0.01 0.04 0.04 0.00 -0.05 -0.02 -0.01 0.04 0.01 37 1 0.05 -0.04 0.01 -0.02 0.05 -0.02 0.02 -0.02 0.00 38 1 0.03 -0.02 0.02 0.04 -0.02 0.04 0.08 0.08 0.06 39 1 0.00 0.02 0.09 0.00 0.02 0.11 0.14 0.00 -0.05 40 1 0.00 0.01 0.07 -0.01 0.01 0.11 -0.01 -0.05 -0.07 67 68 69 A A A Frequencies -- 1360.6627 1375.6555 1379.2372 Red. masses -- 1.3178 1.8592 1.4611 Frc consts -- 1.4375 2.0730 1.6376 IR Inten -- 1.2083 36.6580 8.2153 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.05 -0.04 -0.03 -0.03 -0.02 -0.01 2 6 -0.01 -0.01 0.01 0.12 0.06 -0.06 0.02 0.01 -0.01 3 6 -0.01 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 0.03 4 6 0.00 0.00 0.00 -0.09 -0.07 -0.09 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.04 0.02 0.00 0.02 0.01 -0.02 6 6 0.00 0.00 -0.01 -0.02 0.01 0.14 0.00 0.00 0.01 7 8 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.00 8 6 0.04 0.05 -0.02 0.01 0.00 0.00 -0.04 -0.02 -0.07 9 6 0.05 -0.05 -0.01 -0.01 0.00 0.01 0.01 0.00 0.02 10 6 0.01 -0.04 0.02 -0.01 0.01 -0.01 0.05 -0.10 0.09 11 6 -0.02 0.01 0.01 0.00 -0.01 0.00 0.01 0.04 0.03 12 6 -0.04 -0.04 -0.05 0.00 -0.02 -0.03 -0.01 0.02 -0.02 13 6 0.02 0.01 -0.02 0.01 0.01 0.00 0.01 0.00 0.01 14 6 -0.07 0.04 -0.02 0.00 0.00 0.00 0.04 -0.03 0.03 15 6 0.02 0.03 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 16 6 -0.01 -0.01 0.00 0.00 0.00 0.02 0.02 0.01 0.03 17 1 0.03 0.02 0.02 -0.14 -0.09 -0.09 0.02 0.02 0.04 18 1 0.05 0.02 -0.02 -0.37 -0.19 0.17 -0.02 -0.01 0.01 19 1 0.00 -0.01 -0.01 0.36 0.25 0.29 -0.04 -0.03 -0.03 20 1 0.00 0.00 0.00 0.21 0.11 -0.09 -0.08 -0.04 0.04 21 1 -0.03 -0.02 -0.02 0.38 0.25 0.21 0.01 0.00 0.01 22 1 -0.32 0.37 0.15 0.00 0.01 -0.08 0.07 -0.07 -0.06 23 1 -0.12 0.09 0.06 0.08 -0.01 -0.02 -0.08 0.06 0.05 24 1 0.00 -0.02 0.05 0.04 -0.07 0.05 -0.20 0.46 -0.35 25 1 -0.08 0.27 -0.19 0.00 -0.03 0.01 -0.16 0.41 -0.32 26 1 0.02 0.01 -0.06 0.00 -0.01 0.00 -0.08 0.02 -0.22 27 1 0.02 -0.03 -0.06 -0.01 0.02 -0.01 0.07 -0.03 -0.11 28 1 0.00 -0.02 0.04 0.01 0.02 0.00 -0.12 -0.06 -0.06 29 1 0.19 0.04 0.30 0.03 0.11 0.14 0.12 -0.03 0.09 30 1 -0.04 0.01 0.16 -0.02 0.00 0.03 -0.01 -0.01 -0.04 31 1 -0.06 0.04 0.13 -0.01 0.00 0.04 0.02 0.02 -0.02 32 1 0.01 0.06 0.03 0.01 0.00 -0.01 -0.04 0.00 -0.04 33 1 0.11 -0.12 0.07 -0.04 0.01 -0.03 -0.18 0.11 -0.13 34 1 0.39 -0.28 0.23 0.07 -0.05 0.04 -0.13 0.10 -0.08 35 1 0.03 -0.16 0.02 0.00 -0.01 0.00 -0.02 0.07 -0.01 36 1 0.01 -0.08 -0.06 0.01 -0.02 0.00 0.00 0.03 0.04 37 1 -0.06 -0.01 0.03 0.00 0.00 0.00 0.03 0.03 -0.03 38 1 0.02 0.04 0.00 -0.06 -0.01 -0.04 -0.05 -0.01 -0.03 39 1 0.08 0.01 0.02 -0.01 -0.02 -0.04 -0.07 -0.04 -0.08 40 1 0.00 -0.02 -0.01 0.01 -0.01 -0.11 0.01 0.02 -0.05 70 71 72 A A A Frequencies -- 1391.1291 1395.6493 1423.9393 Red. masses -- 1.4800 1.3838 1.2691 Frc consts -- 1.6875 1.5881 1.5161 IR Inten -- 0.9978 7.2081 1.7129 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 5 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.04 0.01 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.00 -0.08 0.07 0.05 0.00 -0.01 0.00 10 6 -0.01 0.02 -0.02 0.01 0.00 0.01 0.00 0.01 -0.01 11 6 -0.01 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 12 6 -0.08 0.03 -0.10 0.03 -0.09 -0.07 0.00 0.03 0.03 13 6 0.04 0.00 0.02 0.01 0.03 -0.02 0.00 -0.05 -0.09 14 6 0.07 -0.07 0.08 -0.02 0.02 0.00 0.02 -0.03 0.01 15 6 -0.03 -0.01 -0.01 -0.01 0.01 0.01 -0.03 0.06 -0.03 16 6 -0.01 0.00 -0.01 0.00 0.01 0.02 0.02 0.00 0.05 17 1 0.01 0.00 0.00 0.03 0.02 0.02 0.01 0.01 0.01 18 1 0.04 0.02 -0.02 0.06 0.04 -0.03 0.03 0.01 -0.01 19 1 -0.01 -0.01 -0.01 -0.08 -0.06 -0.06 -0.01 -0.01 -0.01 20 1 0.02 0.01 -0.01 -0.05 -0.03 0.03 -0.02 -0.01 0.01 21 1 -0.03 -0.02 -0.02 -0.06 -0.04 -0.03 -0.02 -0.01 -0.01 22 1 -0.12 0.17 0.02 0.24 -0.29 -0.14 0.00 0.01 -0.04 23 1 0.16 -0.19 -0.08 0.31 -0.34 -0.14 0.00 0.09 0.01 24 1 0.06 -0.15 0.13 -0.02 0.06 -0.06 0.02 -0.04 0.03 25 1 0.04 -0.06 0.07 -0.02 0.00 -0.02 0.02 -0.05 0.04 26 1 0.03 0.00 0.11 -0.02 0.01 0.06 0.00 -0.01 -0.03 27 1 -0.02 -0.02 0.06 0.00 -0.02 0.04 -0.01 0.03 -0.03 28 1 0.06 -0.01 0.05 0.02 -0.05 0.03 -0.02 0.04 -0.03 29 1 0.43 -0.09 0.41 -0.11 0.51 0.29 0.00 -0.08 -0.07 30 1 -0.09 -0.04 -0.03 -0.01 0.03 0.11 0.05 0.02 0.40 31 1 0.02 0.04 0.03 -0.05 -0.02 0.12 -0.19 0.21 0.31 32 1 -0.10 0.04 -0.10 0.07 -0.03 0.01 0.10 0.29 0.30 33 1 -0.40 0.23 -0.27 -0.03 0.01 -0.03 -0.05 0.06 -0.01 34 1 -0.14 0.14 -0.08 0.21 -0.13 0.13 -0.13 0.11 -0.10 35 1 -0.04 0.09 -0.01 0.01 -0.06 -0.01 -0.02 -0.26 0.00 36 1 0.04 0.03 0.09 0.03 -0.07 -0.01 0.18 -0.18 0.05 37 1 0.07 0.05 -0.03 0.02 -0.01 0.03 0.12 -0.18 0.18 38 1 0.04 0.02 0.03 -0.09 -0.01 -0.06 -0.14 0.06 -0.16 39 1 0.04 0.01 0.01 -0.02 -0.04 -0.11 -0.09 -0.10 -0.20 40 1 -0.01 -0.01 0.01 0.03 -0.03 -0.11 -0.02 0.08 -0.22 73 74 75 A A A Frequencies -- 1425.5091 1429.6518 1430.8025 Red. masses -- 1.2354 1.2200 1.2531 Frc consts -- 1.4791 1.4692 1.5114 IR Inten -- 9.9847 2.8015 9.6369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 7 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 9 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 10 6 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.03 11 6 -0.01 -0.01 -0.02 0.00 0.00 0.01 0.05 -0.05 0.12 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 13 6 0.00 0.02 0.03 -0.01 0.03 0.07 0.00 0.01 0.01 14 6 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.02 -0.05 0.02 -0.03 0.10 -0.03 0.00 -0.01 0.01 16 6 0.04 -0.01 0.11 0.01 0.00 0.02 0.00 -0.01 0.01 17 1 0.03 0.02 0.03 0.01 0.01 0.01 0.01 0.00 0.00 18 1 0.06 0.03 -0.02 0.01 0.01 0.00 0.03 0.02 -0.01 19 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 20 1 -0.04 -0.02 0.03 -0.01 0.00 0.01 0.01 0.00 0.00 21 1 -0.04 -0.02 -0.02 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 22 1 -0.07 0.09 0.01 -0.02 0.01 0.02 -0.02 0.02 -0.02 23 1 -0.06 0.10 0.04 -0.03 0.03 0.02 0.09 -0.07 -0.04 24 1 0.02 -0.06 0.07 0.01 -0.02 0.02 0.05 -0.12 0.06 25 1 0.04 -0.04 0.06 0.00 0.00 0.01 0.02 -0.10 0.05 26 1 0.04 0.00 0.09 0.00 0.00 -0.02 -0.16 -0.09 -0.51 27 1 -0.02 -0.03 0.08 0.00 0.02 -0.02 -0.02 0.32 -0.46 28 1 0.06 0.00 0.05 -0.01 0.02 -0.01 -0.33 0.26 -0.34 29 1 0.02 -0.02 0.02 -0.01 0.02 0.00 0.01 0.03 0.05 30 1 -0.04 -0.01 -0.13 0.01 0.00 -0.31 -0.02 0.00 -0.03 31 1 0.06 -0.08 -0.10 0.16 -0.09 -0.28 0.01 -0.03 -0.01 32 1 -0.04 -0.09 -0.10 -0.11 -0.24 -0.27 -0.01 -0.02 -0.03 33 1 0.04 -0.03 0.03 -0.02 -0.03 -0.04 0.00 0.00 0.00 34 1 0.03 -0.01 0.01 -0.03 -0.03 0.02 0.03 -0.01 0.01 35 1 0.01 0.21 0.00 -0.06 -0.43 0.08 0.00 0.07 0.00 36 1 -0.13 0.15 -0.03 0.31 -0.35 0.05 -0.04 0.05 0.00 37 1 -0.08 0.14 -0.14 0.09 -0.30 0.28 -0.02 0.04 -0.04 38 1 -0.32 0.12 -0.35 -0.05 0.02 -0.06 -0.03 0.03 -0.04 39 1 -0.15 -0.19 -0.40 -0.04 -0.04 -0.07 0.01 -0.01 -0.03 40 1 -0.02 0.13 -0.47 -0.01 0.03 -0.09 -0.01 0.01 -0.05 76 77 78 A A A Frequencies -- 1470.9610 1494.2249 1498.3453 Red. masses -- 2.8280 1.0788 1.0687 Frc consts -- 3.6052 1.4191 1.4136 IR Inten -- 18.1223 0.4161 1.2242 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.11 -0.08 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 0.02 0.17 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.12 0.06 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.17 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.01 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 7 8 -0.01 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.01 -0.06 0.00 -0.01 -0.01 -0.01 0.00 0.00 9 6 0.00 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 10 6 0.01 0.00 0.02 -0.02 -0.04 -0.06 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.06 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 6 0.00 -0.01 0.03 0.00 0.01 0.00 -0.01 0.00 0.00 17 1 -0.25 -0.19 -0.33 -0.02 -0.01 -0.01 0.00 0.00 0.01 18 1 0.22 0.09 -0.24 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 -0.03 -0.05 -0.21 -0.02 -0.01 -0.02 0.00 0.00 0.00 20 1 0.37 0.18 -0.29 -0.01 0.00 0.00 -0.01 0.00 0.01 21 1 0.31 0.21 0.16 0.01 0.01 0.00 -0.01 0.00 0.00 22 1 0.05 -0.04 -0.04 0.01 -0.01 -0.06 -0.01 0.01 -0.02 23 1 -0.05 0.03 0.03 0.03 0.04 0.00 0.00 0.03 0.01 24 1 0.00 0.03 -0.06 -0.31 0.26 0.52 0.03 -0.01 -0.07 25 1 -0.04 0.02 -0.04 0.47 0.37 0.27 -0.05 -0.05 -0.02 26 1 0.03 0.01 0.00 0.02 0.00 0.08 -0.01 0.00 0.00 27 1 0.01 -0.02 0.00 0.07 -0.07 -0.12 -0.01 0.01 0.02 28 1 0.00 0.01 -0.01 -0.10 -0.11 -0.06 0.01 0.01 0.01 29 1 0.00 0.01 0.01 0.00 0.00 0.00 0.02 -0.01 0.02 30 1 0.01 0.00 -0.01 0.03 0.01 -0.03 -0.02 -0.01 -0.17 31 1 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.07 -0.18 0.13 32 1 0.01 -0.01 0.00 0.03 -0.03 0.01 0.18 -0.11 0.10 33 1 0.00 0.01 0.01 0.00 0.04 0.04 0.04 0.42 0.37 34 1 0.00 0.01 -0.01 0.03 0.04 -0.03 0.36 0.35 -0.24 35 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 0.12 0.06 36 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.17 -0.12 37 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.21 -0.12 0.05 38 1 -0.03 0.08 -0.06 -0.09 -0.11 0.00 -0.03 0.11 -0.09 39 1 0.04 -0.04 -0.10 0.05 0.04 0.08 0.20 0.01 -0.07 40 1 0.00 0.00 -0.05 0.08 -0.13 -0.06 0.06 -0.13 0.08 79 80 81 A A A Frequencies -- 1508.3706 1510.1757 1513.0724 Red. masses -- 1.0649 1.0472 1.0558 Frc consts -- 1.4275 1.4071 1.4241 IR Inten -- 5.7199 2.4228 1.2157 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 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 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 9 6 0.01 0.04 -0.04 0.00 -0.02 0.02 0.01 0.01 -0.01 10 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.00 0.00 -0.01 0.02 0.00 -0.02 0.01 -0.01 13 6 0.02 0.01 -0.01 -0.01 0.03 -0.01 -0.02 0.01 -0.01 14 6 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.02 15 6 0.00 0.00 -0.02 0.01 -0.01 -0.03 0.00 0.01 0.02 16 6 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.02 -0.02 -0.01 17 1 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 18 1 -0.03 -0.02 0.02 0.02 0.01 -0.01 0.00 -0.01 0.00 19 1 0.03 0.01 0.02 -0.01 0.00 -0.01 0.02 0.01 0.02 20 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 21 1 0.02 0.01 0.01 -0.01 0.00 0.00 0.01 0.01 0.00 22 1 0.10 -0.18 0.47 -0.04 0.06 -0.16 0.02 -0.04 0.18 23 1 -0.37 -0.35 0.07 0.13 0.12 -0.02 -0.12 -0.15 0.02 24 1 -0.04 0.04 0.09 0.01 -0.02 -0.01 -0.02 0.01 0.08 25 1 0.06 0.05 0.03 -0.02 0.00 -0.01 0.04 0.06 0.01 26 1 -0.19 -0.04 0.03 0.08 0.02 -0.01 -0.09 -0.02 0.02 27 1 -0.07 0.15 -0.03 0.03 -0.06 0.00 -0.04 0.08 -0.02 28 1 0.03 -0.09 0.05 -0.02 0.03 -0.02 0.02 -0.05 0.03 29 1 -0.01 0.02 -0.02 0.01 -0.03 -0.03 0.03 -0.01 0.03 30 1 -0.26 -0.08 0.03 -0.04 -0.02 -0.25 0.20 0.06 -0.19 31 1 0.02 -0.20 -0.02 -0.13 -0.30 0.25 -0.12 -0.04 0.21 32 1 -0.05 0.18 0.08 0.31 -0.13 0.22 0.27 -0.24 0.10 33 1 -0.01 0.02 -0.01 -0.02 -0.07 -0.10 -0.03 -0.04 -0.06 34 1 0.01 -0.02 0.01 -0.08 -0.12 0.07 -0.06 -0.01 0.02 35 1 -0.12 -0.04 0.20 -0.23 -0.04 0.37 0.14 0.11 -0.22 36 1 0.15 0.01 0.17 0.26 0.01 0.29 -0.18 -0.10 -0.28 37 1 -0.05 0.09 -0.09 -0.13 0.17 -0.17 -0.04 -0.17 0.14 38 1 0.08 0.19 -0.05 0.02 -0.10 0.08 0.20 0.04 0.14 39 1 0.07 -0.04 -0.13 -0.16 0.00 0.08 -0.34 -0.08 -0.02 40 1 -0.04 0.06 0.09 -0.04 0.09 -0.06 -0.20 0.37 0.01 82 83 84 A A A Frequencies -- 1516.6561 1520.2429 1522.8781 Red. masses -- 1.0513 1.0440 1.0649 Frc consts -- 1.4248 1.4216 1.4550 IR Inten -- 1.9103 3.0703 10.3198 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 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 9 6 0.01 0.00 -0.01 0.01 0.02 -0.01 0.00 0.00 0.00 10 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.02 0.00 -0.01 -0.04 -0.02 0.01 0.00 -0.01 0.00 12 6 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 13 6 -0.03 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 0.02 15 6 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.02 0.01 16 6 -0.02 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.02 0.01 17 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 18 1 -0.02 0.00 0.01 -0.02 -0.01 0.01 -0.01 0.00 0.00 19 1 0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 20 1 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.08 0.04 -0.06 0.17 0.01 -0.01 0.04 23 1 -0.08 -0.03 0.02 -0.11 -0.17 0.01 -0.04 -0.03 0.01 24 1 0.02 -0.01 -0.04 -0.06 0.05 0.01 0.01 0.00 -0.04 25 1 -0.04 -0.05 -0.02 0.06 0.04 0.06 -0.02 -0.03 -0.01 26 1 -0.25 -0.04 0.07 0.52 0.08 -0.28 0.06 0.01 -0.07 27 1 -0.07 0.18 -0.03 0.07 -0.28 0.23 -0.01 -0.01 0.07 28 1 0.04 -0.15 0.07 0.02 0.50 -0.11 0.03 0.11 0.00 29 1 0.03 -0.02 0.03 0.01 0.01 0.02 0.01 -0.03 -0.04 30 1 0.33 0.11 -0.16 0.09 0.03 -0.06 -0.23 -0.08 -0.06 31 1 -0.11 0.11 0.17 -0.04 0.02 0.06 -0.03 -0.25 0.07 32 1 0.25 -0.30 0.04 0.09 -0.09 0.02 0.06 0.11 0.13 33 1 -0.01 -0.11 -0.09 0.00 -0.01 0.00 -0.06 -0.20 -0.25 34 1 -0.11 -0.06 0.04 0.00 0.00 0.00 -0.26 -0.15 0.11 35 1 0.05 -0.13 -0.09 0.04 -0.09 -0.08 0.04 0.22 -0.05 36 1 -0.02 0.17 0.11 -0.02 0.11 0.07 -0.09 -0.25 -0.31 37 1 0.25 0.09 -0.02 0.18 0.05 -0.01 -0.29 -0.22 0.13 38 1 -0.15 0.06 -0.16 0.03 0.13 -0.06 -0.18 -0.10 -0.09 39 1 0.36 0.04 -0.06 0.11 -0.01 -0.09 0.22 0.06 0.05 40 1 0.16 -0.31 0.03 0.00 -0.02 0.08 0.16 -0.28 -0.07 85 86 87 A A A Frequencies -- 1524.0395 1526.9479 1529.9059 Red. masses -- 1.0526 1.0505 1.0678 Frc consts -- 1.4405 1.4431 1.4726 IR Inten -- 4.1004 4.3830 8.8448 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 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 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 0.01 0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.03 10 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 11 6 -0.01 0.04 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 12 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 13 6 0.00 0.01 0.00 -0.02 -0.02 0.00 0.01 0.01 0.00 14 6 0.00 0.01 0.00 0.02 0.01 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.03 0.00 -0.01 -0.01 0.00 0.01 16 6 -0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.02 -0.03 0.00 17 1 0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.01 0.02 18 1 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.01 0.00 0.01 19 1 0.01 0.02 0.01 0.01 0.00 0.01 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 1 0.01 -0.02 0.05 0.00 0.00 -0.03 -0.03 0.07 -0.31 23 1 -0.05 -0.03 0.01 0.03 0.01 -0.01 0.21 0.24 -0.03 24 1 0.08 -0.08 -0.06 -0.03 0.03 0.03 -0.07 0.08 0.07 25 1 -0.07 -0.12 0.01 0.04 0.02 0.03 0.08 0.06 0.04 26 1 0.22 0.07 0.29 0.03 0.00 -0.01 -0.09 -0.02 -0.02 27 1 0.33 -0.40 -0.39 0.01 -0.02 0.01 -0.07 0.10 0.07 28 1 -0.38 -0.34 -0.23 -0.01 0.02 -0.01 0.08 0.02 0.06 29 1 0.00 0.00 0.00 -0.02 0.03 0.03 0.00 -0.01 -0.01 30 1 -0.05 -0.01 -0.03 0.34 0.11 0.14 -0.23 -0.07 -0.06 31 1 -0.01 -0.07 0.02 0.01 0.38 -0.04 0.01 -0.23 0.01 32 1 0.03 0.01 0.03 -0.05 -0.12 -0.13 0.01 0.09 0.07 33 1 -0.01 -0.04 -0.04 -0.02 -0.05 -0.09 0.00 -0.09 -0.06 34 1 -0.04 -0.03 0.02 -0.10 -0.08 0.05 -0.06 -0.07 0.05 35 1 0.04 -0.01 -0.06 -0.18 0.22 0.30 0.08 -0.06 -0.13 36 1 -0.03 0.01 -0.03 0.12 -0.21 -0.04 -0.07 0.06 -0.03 37 1 0.05 -0.02 0.03 -0.45 -0.03 -0.08 0.15 -0.01 0.04 38 1 0.04 0.15 -0.06 0.12 0.27 -0.07 0.23 0.45 -0.09 39 1 0.09 -0.03 -0.11 0.14 -0.04 -0.18 0.20 -0.08 -0.28 40 1 -0.02 0.01 0.09 -0.05 0.05 0.18 -0.11 0.12 0.32 88 89 90 A A A Frequencies -- 1560.7647 1640.6504 1673.1378 Red. masses -- 2.4702 5.7761 5.9733 Frc consts -- 3.5453 9.1605 9.8521 IR Inten -- 90.7302 16.7191 51.7374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.11 -0.07 -0.07 -0.23 0.23 0.15 0.07 2 6 -0.11 -0.05 0.10 -0.07 -0.02 0.15 -0.26 -0.14 0.07 3 6 0.13 0.08 -0.01 0.01 -0.03 -0.26 0.16 0.09 -0.03 4 6 -0.08 -0.06 -0.10 0.11 0.09 0.20 -0.22 -0.14 -0.06 5 6 -0.06 -0.03 0.08 0.04 -0.01 -0.20 0.28 0.15 -0.09 6 6 0.15 0.09 0.01 -0.04 0.03 0.40 -0.22 -0.12 0.05 7 8 -0.04 -0.02 0.00 -0.01 -0.01 -0.06 0.03 0.01 -0.01 8 6 -0.03 -0.01 0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 9 6 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 17 1 0.33 0.22 0.19 0.23 0.14 0.00 -0.18 -0.14 -0.27 18 1 0.42 0.23 -0.14 0.22 0.13 0.02 0.29 0.14 -0.19 19 1 0.34 0.23 0.25 -0.31 -0.20 -0.14 0.14 0.12 0.24 20 1 0.30 0.17 -0.08 -0.13 -0.10 -0.14 -0.31 -0.15 0.20 21 1 -0.11 -0.07 -0.04 0.35 0.23 0.19 0.13 0.09 0.06 22 1 0.03 -0.04 0.07 -0.03 0.03 -0.02 0.00 -0.01 -0.01 23 1 -0.08 -0.06 0.02 0.06 0.02 -0.02 0.01 0.00 0.00 24 1 -0.03 0.04 0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 25 1 0.02 0.02 0.01 0.00 -0.02 0.01 0.01 0.02 0.00 26 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 28 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 30 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 31 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.09 -0.08 -0.02 -0.03 -0.03 -0.01 -0.01 -0.01 0.00 39 1 0.03 0.02 0.04 0.00 0.01 0.01 0.01 0.01 0.01 40 1 0.05 -0.09 -0.03 0.02 -0.02 0.01 0.01 -0.02 0.01 91 92 93 A A A Frequencies -- 3015.9189 3018.5706 3024.7088 Red. masses -- 1.0727 1.0620 1.0728 Frc consts -- 5.7487 5.7011 5.7830 IR Inten -- 4.3135 23.6486 2.6147 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 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 0.02 0.01 0.00 -0.03 -0.03 0.01 10 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.01 -0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.03 0.02 -0.02 -0.01 -0.01 0.01 0.03 0.03 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 14 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.02 0.02 0.00 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 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 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.06 -0.05 -0.01 -0.21 -0.17 -0.03 0.46 0.37 0.07 23 1 0.01 0.00 0.02 0.03 0.00 0.07 -0.07 0.01 -0.16 24 1 -0.01 -0.01 0.00 0.65 0.39 0.13 0.19 0.12 0.04 25 1 0.01 -0.01 -0.01 -0.37 0.14 0.36 -0.13 0.05 0.12 26 1 0.00 0.00 0.00 0.01 -0.07 0.00 0.01 -0.03 0.00 27 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 29 1 -0.36 -0.27 0.30 0.08 0.06 -0.07 -0.41 -0.30 0.34 30 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 31 1 0.03 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 32 1 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.10 0.07 -0.09 33 1 0.56 0.32 -0.48 0.05 0.03 -0.04 -0.20 -0.12 0.18 34 1 -0.03 0.12 0.19 0.00 0.02 0.03 0.02 -0.10 -0.14 35 1 -0.04 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 36 1 -0.03 -0.02 0.03 -0.01 0.00 0.01 0.05 0.03 -0.04 37 1 0.00 0.01 0.02 0.00 0.00 0.00 -0.01 0.02 0.02 38 1 0.00 0.00 0.00 0.03 -0.02 -0.03 0.04 -0.02 -0.03 39 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.01 0.04 -0.01 40 1 0.00 0.00 0.00 -0.04 -0.03 0.00 -0.05 -0.03 0.00 94 95 96 A A A Frequencies -- 3030.5402 3038.2770 3040.9071 Red. masses -- 1.0596 1.0517 1.0375 Frc consts -- 5.7335 5.7203 5.6526 IR Inten -- 33.1214 53.3762 31.1091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 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 -0.03 -0.03 0.01 0.02 0.02 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 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 6 -0.02 -0.01 0.02 0.02 0.02 -0.02 0.00 0.00 0.00 13 6 0.01 0.00 -0.03 0.01 -0.01 -0.04 0.00 0.00 0.01 14 6 -0.02 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.04 -0.02 16 6 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 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.44 0.36 0.07 -0.27 -0.22 -0.04 0.00 0.00 0.00 23 1 -0.08 0.02 -0.20 0.04 -0.01 0.08 0.01 0.00 0.02 24 1 0.05 0.03 0.01 0.00 0.00 0.00 0.01 0.01 0.00 25 1 -0.06 0.03 0.06 0.03 -0.01 -0.03 0.00 0.00 0.00 26 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 29 1 0.24 0.18 -0.20 -0.26 -0.20 0.21 -0.04 -0.03 0.03 30 1 -0.07 0.23 -0.03 -0.12 0.36 -0.04 0.01 -0.03 0.00 31 1 0.24 0.00 0.11 0.37 0.00 0.17 -0.06 0.00 -0.03 32 1 -0.32 -0.24 0.29 -0.35 -0.27 0.32 0.08 0.06 -0.08 33 1 0.19 0.11 -0.16 -0.19 -0.11 0.16 -0.01 0.00 0.01 34 1 -0.01 0.06 0.09 0.01 -0.07 -0.10 0.00 -0.03 -0.05 35 1 0.04 0.00 0.02 0.06 0.01 0.04 0.47 0.04 0.28 36 1 -0.07 -0.04 0.06 -0.01 -0.01 0.01 -0.46 -0.28 0.39 37 1 0.01 -0.04 -0.05 0.01 -0.04 -0.05 0.07 -0.27 -0.38 38 1 0.03 -0.02 -0.03 -0.03 0.02 0.03 -0.01 0.01 0.01 39 1 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.02 0.01 40 1 -0.06 -0.03 0.00 0.05 0.03 0.00 0.02 0.01 0.00 97 98 99 A A A Frequencies -- 3046.4890 3049.2724 3059.0039 Red. masses -- 1.0369 1.0383 1.1006 Frc consts -- 5.6703 5.6879 6.0682 IR Inten -- 23.9949 19.2479 26.1972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 10 6 0.01 0.01 0.00 0.01 0.00 -0.01 -0.08 -0.01 0.04 11 6 0.00 0.00 0.01 0.01 -0.02 0.04 0.02 -0.01 0.00 12 6 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 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.05 0.00 0.00 -0.01 0.01 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.08 -0.06 -0.01 0.05 0.04 0.01 0.03 0.02 0.00 23 1 0.01 0.00 0.04 0.02 -0.01 0.06 -0.02 0.01 -0.06 24 1 -0.09 -0.05 -0.02 -0.02 -0.02 0.00 0.46 0.29 0.11 25 1 0.02 -0.01 -0.02 -0.09 0.04 0.09 0.53 -0.23 -0.54 26 1 -0.02 0.09 0.00 -0.10 0.60 0.00 -0.02 0.13 0.00 27 1 -0.05 -0.03 -0.01 -0.40 -0.22 -0.09 -0.14 -0.08 -0.03 28 1 0.06 -0.02 -0.06 0.40 -0.14 -0.43 -0.03 0.01 0.03 29 1 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 30 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 31 1 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.04 -0.02 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 34 1 0.00 0.03 0.05 0.00 0.00 -0.01 0.00 0.01 0.02 35 1 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.38 -0.26 -0.37 -0.05 0.04 0.05 -0.02 0.02 0.02 39 1 -0.08 0.51 -0.15 0.01 -0.06 0.02 0.00 0.02 -0.01 40 1 -0.49 -0.27 -0.01 0.07 0.04 0.00 -0.05 -0.03 0.00 100 101 102 A A A Frequencies -- 3077.1028 3085.1169 3103.8726 Red. masses -- 1.0933 1.0931 1.0988 Frc consts -- 6.0991 6.1301 6.2369 IR Inten -- 18.2159 27.9539 15.4832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 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 0.01 -0.04 -0.01 -0.07 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.06 -0.06 0.01 14 6 0.02 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.03 0.01 0.01 16 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.03 0.01 -0.04 0.01 0.00 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.01 0.00 0.22 0.18 0.01 0.00 0.00 0.00 23 1 -0.02 0.01 -0.07 0.31 -0.11 0.86 -0.01 0.00 -0.01 24 1 -0.01 0.00 0.00 0.04 0.02 0.01 0.00 0.00 0.00 25 1 -0.02 0.01 0.02 0.04 -0.02 -0.04 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.02 -0.14 0.01 0.00 0.02 0.00 27 1 0.00 0.00 0.00 0.04 0.03 0.01 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.04 -0.01 -0.04 -0.01 0.00 0.01 29 1 -0.05 -0.04 0.04 0.01 0.01 -0.01 0.07 0.05 -0.06 30 1 -0.01 0.04 0.00 -0.03 0.09 -0.01 -0.15 0.39 -0.04 31 1 0.03 0.00 0.01 -0.03 0.00 -0.01 0.51 -0.01 0.26 32 1 0.04 0.03 -0.04 -0.01 -0.01 0.01 0.38 0.28 -0.36 33 1 -0.19 -0.12 0.15 0.00 0.00 0.00 0.01 0.00 0.00 34 1 -0.06 0.52 0.73 0.00 0.03 0.04 0.00 -0.04 -0.05 35 1 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.26 -0.01 -0.16 36 1 0.08 0.05 -0.06 0.02 0.01 -0.01 -0.12 -0.08 0.11 37 1 0.04 -0.15 -0.20 0.00 -0.02 -0.03 0.01 -0.01 -0.02 38 1 -0.07 0.05 0.07 -0.02 0.02 0.02 0.00 0.00 0.00 39 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.01 -0.01 0.00 103 104 105 A A A Frequencies -- 3105.5345 3110.3822 3111.5957 Red. masses -- 1.1013 1.1012 1.1007 Frc consts -- 6.2581 6.2770 6.2788 IR Inten -- 64.6972 15.5232 57.5576 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 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 0.01 0.00 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 -0.02 0.04 0.02 0.02 -0.07 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.08 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.07 -0.01 -0.03 0.04 0.00 -0.02 17 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 18 1 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 -0.03 -0.02 0.00 0.01 0.01 0.00 23 1 0.00 0.00 -0.01 -0.03 0.01 -0.08 0.03 -0.01 0.09 24 1 0.00 0.00 0.00 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 25 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.08 0.04 0.09 26 1 0.00 0.01 0.00 0.06 -0.34 0.01 -0.10 0.63 -0.02 27 1 0.00 0.00 0.00 -0.05 -0.02 -0.01 0.17 0.08 0.03 28 1 -0.01 0.00 0.01 0.22 -0.06 -0.23 -0.36 0.10 0.38 29 1 0.05 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.06 0.15 -0.01 0.03 -0.08 0.01 -0.01 0.02 0.00 31 1 0.15 0.00 0.08 0.09 0.00 0.04 -0.03 0.00 -0.02 32 1 0.14 0.11 -0.13 0.01 0.01 -0.01 -0.01 -0.01 0.01 33 1 0.09 0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.01 -0.05 -0.07 0.00 -0.02 -0.03 0.00 -0.02 -0.02 35 1 0.56 0.03 0.35 0.08 0.00 0.05 0.02 0.00 0.01 36 1 0.43 0.28 -0.38 -0.02 -0.01 0.01 0.00 0.00 0.00 37 1 0.00 -0.08 -0.10 -0.02 0.08 0.11 0.00 0.02 0.02 38 1 0.02 -0.01 -0.02 -0.39 0.28 0.40 -0.22 0.16 0.23 39 1 0.00 -0.02 0.01 -0.01 0.14 -0.05 0.00 0.04 -0.02 40 1 0.01 0.01 0.00 -0.46 -0.27 -0.03 -0.29 -0.17 -0.02 106 107 108 A A A Frequencies -- 3115.4538 3122.7833 3124.3387 Red. masses -- 1.1015 1.1004 1.1026 Frc consts -- 6.2992 6.3226 6.3412 IR Inten -- 52.7171 48.1646 23.3026 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 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 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.05 -0.04 0.02 0.04 -0.05 0.02 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.02 0.06 0.00 -0.02 -0.06 0.00 0.00 -0.01 16 6 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.09 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.01 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 23 1 -0.03 0.01 -0.09 -0.02 0.01 -0.04 -0.01 0.00 -0.02 24 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 26 1 0.01 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 27 1 -0.02 -0.01 -0.01 -0.03 -0.02 -0.01 0.03 0.02 0.01 28 1 0.04 -0.01 -0.05 0.00 0.00 0.00 0.04 -0.01 -0.04 29 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 30 1 -0.14 0.46 -0.04 -0.18 0.55 -0.05 -0.02 0.06 -0.01 31 1 -0.45 -0.01 -0.22 -0.34 -0.01 -0.16 -0.04 0.00 -0.02 32 1 0.01 -0.01 0.01 0.06 0.03 -0.04 0.00 0.00 0.00 33 1 0.04 0.03 -0.04 -0.04 -0.02 0.03 -0.01 -0.01 0.01 34 1 0.01 -0.11 -0.15 -0.01 0.09 0.13 0.00 0.03 0.04 35 1 -0.25 -0.01 -0.14 0.23 0.01 0.12 0.03 0.00 0.02 36 1 0.12 0.08 -0.09 -0.13 -0.09 0.10 -0.03 -0.02 0.02 37 1 0.09 -0.33 -0.43 -0.09 0.35 0.47 -0.01 0.05 0.07 38 1 -0.07 0.05 0.07 -0.01 0.00 0.00 0.17 -0.10 -0.17 39 1 0.00 0.02 -0.01 -0.02 0.10 -0.03 0.12 -0.77 0.24 40 1 -0.11 -0.06 -0.01 0.08 0.04 0.00 -0.43 -0.22 -0.02 109 110 111 A A A Frequencies -- 3129.3806 3160.9351 3201.3455 Red. masses -- 1.1017 1.0897 1.0873 Frc consts -- 6.3568 6.4146 6.5656 IR Inten -- 39.0919 24.0829 7.6996 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.02 -0.07 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.03 -0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 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 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.08 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 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 -0.53 -0.20 0.81 -0.01 0.00 0.01 18 1 0.00 0.00 0.00 -0.04 -0.04 -0.14 0.01 0.01 0.02 19 1 0.01 0.00 -0.02 -0.01 0.00 0.01 0.32 0.12 -0.50 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.24 0.71 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.03 24 1 0.09 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.06 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.05 0.20 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 27 1 0.71 0.39 0.18 0.00 0.00 0.00 -0.02 -0.01 0.00 28 1 0.30 -0.11 -0.34 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 32 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 39 1 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.05 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 3216.3803 3218.1087 3821.5701 Red. masses -- 1.0913 1.0925 1.0660 Frc consts -- 6.6515 6.6660 9.1722 IR Inten -- 20.8838 0.4192 48.5249 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 -0.02 -0.06 -0.02 -0.02 -0.05 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.01 -0.04 -0.03 -0.01 0.04 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.03 0.01 0.01 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.05 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 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.06 -0.02 0.08 -0.06 -0.02 0.09 0.00 0.00 0.00 18 1 0.21 0.22 0.68 0.18 0.19 0.59 0.00 0.00 0.00 19 1 -0.28 -0.11 0.43 0.31 0.12 -0.48 0.00 0.00 0.00 20 1 0.12 0.12 0.34 -0.14 -0.14 -0.42 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.46 -0.15 0.87 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.03 -0.01 0.00 -0.03 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.03 0.01 0.02 -0.02 0.01 0.02 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 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 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Molecular mass: 220.18272 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 2739.189065524.205606483.84924 X 0.99956 -0.02955 -0.00075 Y 0.02955 0.99951 -0.00990 Z 0.00104 0.00987 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03162 0.01568 0.01336 Rotational constants (GHZ): 0.65886 0.32670 0.27834 Zero-point vibrational energy 945695.0 (Joules/Mol) 226.02654 (Kcal/Mol) Warning -- explicit consideration of 28 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.45 56.31 88.35 112.76 124.95 (Kelvin) 165.50 228.23 275.12 301.39 327.01 344.21 359.20 391.68 420.50 444.05 469.93 492.98 502.50 512.88 556.99 598.05 611.64 619.36 644.45 711.82 745.15 766.74 832.75 945.95 955.95 1060.41 1113.46 1129.84 1169.65 1186.83 1194.57 1213.51 1235.86 1289.83 1318.06 1355.01 1371.34 1391.97 1413.81 1439.06 1471.45 1480.05 1498.56 1514.00 1540.41 1584.95 1608.28 1637.94 1650.75 1691.46 1709.17 1724.51 1735.90 1745.92 1775.65 1847.08 1885.07 1887.03 1901.06 1918.18 1936.37 1957.69 1979.26 1984.41 2001.52 2008.03 2048.73 2050.99 2056.95 2058.60 2116.38 2149.85 2155.78 2170.21 2172.80 2176.97 2182.13 2187.29 2191.08 2192.75 2196.93 2201.19 2245.59 2360.53 2407.27 4339.23 4343.04 4351.88 4360.27 4371.40 4375.18 4383.21 4387.22 4401.22 4427.26 4438.79 4465.77 4468.17 4475.14 4476.89 4482.44 4492.98 4495.22 4502.48 4547.88 4606.02 4627.65 4630.14 5498.38 Zero-point correction= 0.360196 (Hartree/Particle) Thermal correction to Energy= 0.377826 Thermal correction to Enthalpy= 0.378770 Thermal correction to Gibbs Free Energy= 0.315118 Sum of electronic and zero-point Energies= -660.954046 Sum of electronic and thermal Energies= -660.936416 Sum of electronic and thermal Enthalpies= -660.935472 Sum of electronic and thermal Free Energies= -660.999124 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 237.090 68.634 133.968 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.071 Rotational 0.889 2.981 32.950 Vibrational 235.312 62.673 58.947 Vibration 1 0.594 1.983 5.642 Vibration 2 0.594 1.981 5.302 Vibration 3 0.597 1.973 4.411 Vibration 4 0.600 1.964 3.931 Vibration 5 0.601 1.958 3.730 Vibration 6 0.608 1.937 3.182 Vibration 7 0.621 1.893 2.566 Vibration 8 0.634 1.852 2.216 Vibration 9 0.642 1.826 2.048 Vibration 10 0.651 1.799 1.900 Vibration 11 0.657 1.780 1.809 Vibration 12 0.662 1.763 1.733 Vibration 13 0.675 1.724 1.582 Vibration 14 0.688 1.688 1.461 Vibration 15 0.698 1.657 1.370 Vibration 16 0.710 1.622 1.277 Vibration 17 0.722 1.590 1.200 Vibration 18 0.727 1.577 1.170 Vibration 19 0.732 1.562 1.137 Vibration 20 0.756 1.498 1.011 Vibration 21 0.779 1.436 0.907 Vibration 22 0.787 1.416 0.875 Vibration 23 0.792 1.404 0.857 Vibration 24 0.807 1.365 0.802 Vibration 25 0.850 1.262 0.671 Vibration 26 0.873 1.210 0.615 Vibration 27 0.888 1.177 0.581 Vibration 28 0.935 1.077 0.488 Q Log10(Q) Ln(Q) Total Bot 0.113802-144 -144.943849 -333.745546 Total V=0 0.542706D+21 20.734565 47.743100 Vib (Bot) 0.249927-159 -159.602188 -367.497618 Vib (Bot) 1 0.627676D+01 0.797735 1.836853 Vib (Bot) 2 0.528712D+01 0.723219 1.665273 Vib (Bot) 3 0.336224D+01 0.526628 1.212606 Vib (Bot) 4 0.262847D+01 0.419702 0.966400 Vib (Bot) 5 0.236878D+01 0.374524 0.862374 Vib (Bot) 6 0.177863D+01 0.250085 0.575842 Vib (Bot) 7 0.127499D+01 0.105505 0.242935 Vib (Bot) 8 0.104618D+01 0.019606 0.045144 Vib (Bot) 9 0.948345D+00 -0.023034 -0.053037 Vib (Bot) 10 0.867590D+00 -0.061685 -0.142036 Vib (Bot) 11 0.819897D+00 -0.086240 -0.198576 Vib (Bot) 12 0.781899D+00 -0.106849 -0.246030 Vib (Bot) 13 0.709099D+00 -0.149293 -0.343760 Vib (Bot) 14 0.653508D+00 -0.184749 -0.425401 Vib (Bot) 15 0.613167D+00 -0.212421 -0.489118 Vib (Bot) 16 0.573249D+00 -0.241657 -0.556435 Vib (Bot) 17 0.541015D+00 -0.266791 -0.614309 Vib (Bot) 18 0.528517D+00 -0.276941 -0.637680 Vib (Bot) 19 0.515388D+00 -0.287865 -0.662835 Vib (Bot) 20 0.464699D+00 -0.332828 -0.766365 Vib (Bot) 21 0.423823D+00 -0.372815 -0.858439 Vib (Bot) 22 0.411422D+00 -0.385712 -0.888135 Vib (Bot) 23 0.404607D+00 -0.392967 -0.904840 Vib (Bot) 24 0.383503D+00 -0.416231 -0.958408 Vib (Bot) 25 0.333747D+00 -0.476583 -1.097373 Vib (Bot) 26 0.312267D+00 -0.505474 -1.163896 Vib (Bot) 27 0.299287D+00 -0.523911 -1.206351 Vib (Bot) 28 0.263594D+00 -0.579065 -1.333346 Vib (V=0) 0.119186D+07 6.076226 13.991028 Vib (V=0) 1 0.679664D+01 0.832294 1.916428 Vib (V=0) 2 0.581071D+01 0.764229 1.759702 Vib (V=0) 3 0.389921D+01 0.590977 1.360774 Vib (V=0) 4 0.317560D+01 0.501826 1.155497 Vib (V=0) 5 0.292097D+01 0.465528 1.071917 Vib (V=0) 6 0.234757D+01 0.370619 0.853381 Vib (V=0) 7 0.186952D+01 0.271730 0.625683 Vib (V=0) 8 0.165952D+01 0.219983 0.506529 Vib (V=0) 9 0.157208D+01 0.196475 0.452400 Vib (V=0) 10 0.150136D+01 0.176484 0.406368 Vib (V=0) 11 0.146033D+01 0.164451 0.378662 Vib (V=0) 12 0.142810D+01 0.154758 0.356344 Vib (V=0) 13 0.136765D+01 0.135976 0.313096 Vib (V=0) 14 0.132284D+01 0.121509 0.279784 Vib (V=0) 15 0.129119D+01 0.110988 0.255560 Vib (V=0) 16 0.126067D+01 0.100600 0.231641 Vib (V=0) 17 0.123668D+01 0.092257 0.212430 Vib (V=0) 18 0.122755D+01 0.089039 0.205021 Vib (V=0) 19 0.121807D+01 0.085672 0.197268 Vib (V=0) 20 0.118260D+01 0.072839 0.167717 Vib (V=0) 21 0.115546D+01 0.062754 0.144497 Vib (V=0) 22 0.114751D+01 0.059756 0.137594 Vib (V=0) 23 0.114320D+01 0.058122 0.133832 Vib (V=0) 24 0.113014D+01 0.053132 0.122340 Vib (V=0) 25 0.110115D+01 0.041848 0.096359 Vib (V=0) 26 0.108950D+01 0.037227 0.085719 Vib (V=0) 27 0.108273D+01 0.034520 0.079485 Vib (V=0) 28 0.106523D+01 0.027442 0.063188 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.128419D+09 8.108630 18.670811 Rotational 0.354576D+07 6.549709 15.081262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000776 -0.000001141 -0.000002526 2 6 0.000000244 0.000001459 -0.000019371 3 6 0.000005079 0.000002759 0.000007825 4 6 -0.000000325 -0.000000305 0.000011641 5 6 -0.000000088 0.000002364 -0.000004101 6 6 -0.000000866 0.000002243 -0.000004221 7 8 -0.000001683 0.000000435 -0.000004231 8 6 -0.000008043 0.000001942 -0.000002976 9 6 -0.000002277 0.000007809 -0.000007003 10 6 -0.000010521 -0.000000858 0.000000652 11 6 -0.000004847 -0.000001002 -0.000001947 12 6 -0.000001112 0.000006270 0.000008092 13 6 0.000002247 0.000009019 -0.000000988 14 6 -0.000007820 -0.000010054 0.000003491 15 6 0.000000576 -0.000003248 0.000000636 16 6 0.000001521 -0.000001488 0.000012047 17 1 -0.000000689 0.000001631 -0.000002905 18 1 -0.000000901 0.000001908 -0.000000519 19 1 -0.000000094 0.000001381 -0.000003558 20 1 -0.000001061 0.000000712 -0.000004479 21 1 -0.000000118 0.000000910 -0.000005766 22 1 0.000014705 -0.000000344 0.000002024 23 1 -0.000004817 -0.000012852 -0.000002477 24 1 0.000007763 0.000004044 0.000009546 25 1 -0.000003602 0.000013684 -0.000001860 26 1 -0.000004447 -0.000001990 -0.000001474 27 1 0.000002981 0.000002822 0.000007147 28 1 -0.000001918 0.000008610 -0.000004349 29 1 0.000012485 -0.000011647 -0.000004999 30 1 0.000002776 -0.000000663 0.000000009 31 1 -0.000000162 -0.000003878 0.000000638 32 1 0.000001805 -0.000003914 -0.000002334 33 1 -0.000001053 0.000000133 0.000003170 34 1 0.000001740 -0.000004729 0.000002801 35 1 0.000005773 -0.000003229 0.000004150 36 1 -0.000001204 -0.000001339 0.000001770 37 1 0.000001150 -0.000008227 0.000000499 38 1 -0.000000371 0.000002767 0.000000262 39 1 -0.000001632 -0.000002366 0.000001030 40 1 -0.000000417 0.000000372 0.000004653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019371 RMS 0.000005158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013462 RMS 0.000003104 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 --- 0.00132 0.00176 0.00247 0.00272 0.00378 Eigenvalues --- 0.00386 0.00433 0.00561 0.00612 0.00829 Eigenvalues --- 0.01559 0.01654 0.01779 0.02137 0.02184 Eigenvalues --- 0.02339 0.02729 0.02739 0.03028 0.03466 Eigenvalues --- 0.03639 0.03711 0.03934 0.03949 0.04008 Eigenvalues --- 0.04020 0.04496 0.04538 0.04608 0.04644 Eigenvalues --- 0.04684 0.04695 0.04732 0.04796 0.04949 Eigenvalues --- 0.05033 0.05511 0.06116 0.06607 0.07386 Eigenvalues --- 0.07699 0.07813 0.10757 0.10929 0.10970 Eigenvalues --- 0.11686 0.11791 0.12127 0.12199 0.12251 Eigenvalues --- 0.12320 0.12361 0.12956 0.13329 0.13892 Eigenvalues --- 0.13926 0.14584 0.14760 0.14798 0.15972 Eigenvalues --- 0.16229 0.16698 0.17066 0.17704 0.17973 Eigenvalues --- 0.18344 0.18767 0.19420 0.19814 0.21547 Eigenvalues --- 0.22123 0.22595 0.22755 0.25678 0.26792 Eigenvalues --- 0.27041 0.27407 0.28065 0.28850 0.29405 Eigenvalues --- 0.30105 0.31133 0.32043 0.32481 0.32618 Eigenvalues --- 0.32643 0.32856 0.33141 0.33333 0.33384 Eigenvalues --- 0.33477 0.33663 0.33720 0.33750 0.33888 Eigenvalues --- 0.33928 0.34044 0.34286 0.34407 0.34500 Eigenvalues --- 0.34684 0.34778 0.35036 0.35391 0.36297 Eigenvalues --- 0.36988 0.38213 0.39919 0.41865 0.44934 Eigenvalues --- 0.46906 0.47957 0.51623 0.526941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 20.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00615283 RMS(Int)= 0.00001021 Iteration 2 RMS(Cart)= 0.00001850 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63746 0.00000 0.00000 -0.00008 -0.00008 2.63738 R2 2.63721 0.00000 0.00000 0.00005 0.00005 2.63727 R3 2.05682 0.00000 0.00000 0.00000 0.00000 2.05681 R4 2.65082 0.00000 0.00000 0.00008 0.00008 2.65090 R5 2.04810 0.00000 0.00000 0.00003 0.00003 2.04813 R6 2.66042 0.00000 0.00000 -0.00008 -0.00008 2.66034 R7 2.91485 0.00000 0.00000 0.00007 0.00007 2.91492 R8 2.62994 0.00000 0.00000 0.00007 0.00007 2.63001 R9 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R10 2.63999 0.00000 0.00000 -0.00007 -0.00007 2.63992 R11 2.05054 0.00000 0.00000 0.00000 0.00000 2.05053 R12 2.58529 0.00000 0.00000 0.00000 0.00000 2.58530 R13 1.82577 0.00000 0.00000 0.00000 0.00000 1.82577 R14 2.94284 0.00000 0.00000 -0.00003 -0.00003 2.94282 R15 2.95832 0.00000 0.00000 -0.00001 -0.00001 2.95830 R16 2.91992 0.00000 0.00000 0.00008 0.00008 2.92000 R17 2.94078 0.00000 0.00000 -0.00011 -0.00011 2.94067 R18 2.07644 0.00000 0.00000 0.00001 0.00001 2.07645 R19 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 R20 2.89472 0.00000 0.00000 -0.00004 -0.00004 2.89469 R21 2.07660 0.00000 0.00000 0.00001 0.00001 2.07661 R22 2.07411 0.00000 0.00000 -0.00001 -0.00001 2.07410 R23 2.06942 0.00000 0.00000 -0.00001 -0.00001 2.06941 R24 2.06653 0.00000 0.00000 0.00004 0.00004 2.06657 R25 2.06861 0.00000 0.00000 -0.00001 -0.00001 2.06860 R26 2.90613 0.00000 0.00000 0.00006 0.00006 2.90619 R27 2.92041 0.00000 0.00000 0.00008 0.00008 2.92049 R28 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 R29 2.06762 0.00000 0.00000 -0.00001 -0.00001 2.06761 R30 2.06843 0.00000 0.00000 0.00003 0.00003 2.06846 R31 2.07363 0.00000 0.00000 -0.00001 -0.00001 2.07362 R32 2.89653 0.00000 0.00000 0.00002 0.00002 2.89654 R33 2.07817 0.00000 0.00000 0.00001 0.00001 2.07817 R34 2.07040 0.00000 0.00000 -0.00015 -0.00015 2.07025 R35 2.06939 0.00000 0.00000 0.00000 0.00000 2.06939 R36 2.07174 0.00000 0.00000 -0.00001 -0.00001 2.07173 R37 2.06778 0.00000 0.00000 0.00000 0.00000 2.06778 R38 2.06836 0.00000 0.00000 -0.00002 -0.00002 2.06834 R39 2.06689 0.00000 0.00000 -0.00001 -0.00001 2.06688 R40 2.06836 0.00000 0.00000 -0.00001 -0.00001 2.06835 A1 2.09664 0.00000 0.00000 -0.00003 -0.00003 2.09661 A2 2.09071 0.00000 0.00000 0.00002 0.00002 2.09073 A3 2.09583 0.00000 0.00000 0.00001 0.00001 2.09584 A4 2.13269 0.00000 0.00000 0.00005 0.00005 2.13275 A5 2.05262 0.00000 0.00000 0.00002 0.00002 2.05264 A6 2.09787 0.00000 0.00000 -0.00008 -0.00008 2.09779 A7 2.02865 0.00000 0.00000 -0.00003 -0.00003 2.02861 A8 2.12823 0.00000 0.00000 -0.00059 -0.00059 2.12763 A9 2.12547 0.00000 0.00000 0.00059 0.00059 2.12606 A10 2.13676 0.00000 0.00000 -0.00001 -0.00001 2.13675 A11 2.09279 0.00000 0.00000 0.00010 0.00010 2.09288 A12 2.05363 0.00000 0.00000 -0.00008 -0.00008 2.05355 A13 2.09306 0.00000 0.00000 0.00004 0.00004 2.09310 A14 2.11268 0.00000 0.00000 -0.00004 -0.00004 2.11264 A15 2.07744 0.00000 0.00000 0.00001 0.00001 2.07744 A16 2.07857 0.00000 0.00000 -0.00002 -0.00002 2.07855 A17 2.14884 0.00000 0.00000 -0.00002 -0.00002 2.14882 A18 2.05577 0.00000 0.00000 0.00004 0.00004 2.05581 A19 1.90153 0.00000 0.00000 0.00001 0.00001 1.90155 A20 1.94810 0.00000 0.00000 0.00047 0.00047 1.94857 A21 1.91483 0.00000 0.00000 -0.00054 -0.00054 1.91429 A22 1.93986 0.00000 0.00000 -0.00028 -0.00028 1.93958 A23 1.90842 0.00000 0.00000 -0.00038 -0.00038 1.90804 A24 1.90217 0.00000 0.00000 0.00050 0.00050 1.90267 A25 1.84760 0.00000 0.00000 0.00020 0.00020 1.84780 A26 2.04007 0.00000 0.00000 0.00070 0.00070 2.04078 A27 1.87372 0.00000 0.00000 0.00019 0.00019 1.87391 A28 1.90068 0.00000 0.00000 -0.00042 -0.00042 1.90026 A29 1.90551 0.00000 0.00000 -0.00020 -0.00020 1.90531 A30 1.90077 0.00000 0.00000 -0.00023 -0.00023 1.90053 A31 1.83181 0.00000 0.00000 -0.00011 -0.00011 1.83170 A32 2.06225 0.00000 0.00000 -0.00057 -0.00057 2.06168 A33 1.87401 0.00000 0.00000 0.00023 0.00023 1.87424 A34 1.87410 0.00000 0.00000 0.00002 0.00002 1.87412 A35 1.89727 0.00000 0.00000 0.00017 0.00017 1.89744 A36 1.89429 0.00000 0.00000 0.00015 0.00015 1.89444 A37 1.85112 0.00000 0.00000 0.00005 0.00005 1.85117 A38 1.91672 0.00000 0.00000 0.00017 0.00017 1.91689 A39 1.95197 0.00000 0.00000 -0.00011 -0.00011 1.95186 A40 1.96058 0.00000 0.00000 -0.00009 -0.00009 1.96049 A41 1.87675 0.00000 0.00000 0.00006 0.00006 1.87682 A42 1.86950 0.00000 0.00000 0.00003 0.00003 1.86953 A43 1.88454 0.00000 0.00000 -0.00005 -0.00005 1.88449 A44 1.93080 0.00000 0.00000 -0.00036 -0.00036 1.93044 A45 1.94652 0.00000 0.00000 0.00044 0.00044 1.94696 A46 1.88851 0.00000 0.00000 -0.00002 -0.00002 1.88849 A47 1.94098 0.00000 0.00000 -0.00045 -0.00045 1.94054 A48 1.87256 0.00000 0.00000 0.00017 0.00017 1.87273 A49 1.88146 0.00000 0.00000 0.00024 0.00024 1.88170 A50 1.95694 0.00000 0.00000 0.00002 0.00002 1.95696 A51 1.93650 0.00000 0.00000 0.00017 0.00017 1.93668 A52 1.93431 0.00000 0.00000 -0.00002 -0.00002 1.93429 A53 1.87310 0.00000 0.00000 -0.00006 -0.00006 1.87304 A54 1.87909 0.00000 0.00000 -0.00004 -0.00004 1.87905 A55 1.88068 0.00000 0.00000 -0.00008 -0.00008 1.88060 A56 2.00660 0.00000 0.00000 -0.00008 -0.00008 2.00652 A57 1.89458 0.00000 0.00000 -0.00008 -0.00008 1.89450 A58 1.90416 0.00000 0.00000 0.00033 0.00033 1.90449 A59 1.91143 0.00000 0.00000 0.00000 0.00000 1.91143 A60 1.89398 0.00000 0.00000 -0.00012 -0.00012 1.89386 A61 1.84641 0.00000 0.00000 -0.00004 -0.00004 1.84637 A62 1.93580 0.00000 0.00000 -0.00002 -0.00002 1.93578 A63 1.93899 0.00000 0.00000 -0.00001 -0.00001 1.93898 A64 1.95881 0.00000 0.00000 0.00006 0.00006 1.95888 A65 1.87715 0.00000 0.00000 0.00000 0.00000 1.87715 A66 1.87233 0.00000 0.00000 -0.00003 -0.00003 1.87230 A67 1.87711 0.00000 0.00000 -0.00001 -0.00001 1.87710 A68 1.94900 0.00000 0.00000 -0.00003 -0.00003 1.94897 A69 1.96008 0.00000 0.00000 -0.00003 -0.00003 1.96005 A70 1.91771 0.00000 0.00000 0.00010 0.00010 1.91781 A71 1.88162 0.00000 0.00000 -0.00007 -0.00007 1.88155 A72 1.86444 0.00000 0.00000 -0.00020 -0.00020 1.86424 A73 1.88739 0.00000 0.00000 0.00022 0.00022 1.88761 D1 0.00008 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D2 -3.13909 0.00000 0.00000 -0.00009 -0.00009 -3.13917 D3 3.13768 0.00000 0.00000 -0.00004 -0.00004 3.13763 D4 -0.00149 0.00000 0.00000 -0.00004 -0.00004 -0.00152 D5 -0.00127 0.00000 0.00000 -0.00013 -0.00013 -0.00140 D6 3.13752 0.00000 0.00000 -0.00008 -0.00008 3.13743 D7 -3.13886 0.00000 0.00000 -0.00018 -0.00018 -3.13904 D8 -0.00007 0.00000 0.00000 -0.00013 -0.00013 -0.00020 D9 0.00176 0.00000 0.00000 0.00031 0.00031 0.00207 D10 3.09987 0.00000 0.00000 -0.00059 -0.00059 3.09928 D11 3.14087 0.00000 0.00000 0.00030 0.00030 3.14117 D12 -0.04421 0.00000 0.00000 -0.00060 -0.00060 -0.04481 D13 -0.00252 0.00000 0.00000 -0.00032 -0.00032 -0.00284 D14 -3.14149 0.00000 0.00000 -0.00047 -0.00047 3.14122 D15 -3.10070 0.00000 0.00000 0.00061 0.00061 -3.10009 D16 0.04351 0.00000 0.00000 0.00046 0.00046 0.04397 D17 2.52138 0.00001 0.00000 0.00820 0.00820 2.52958 D18 -1.64361 0.00001 0.00000 0.00767 0.00767 -1.63594 D19 0.39375 0.00001 0.00000 0.00742 0.00742 0.40117 D20 -0.66610 0.00001 0.00000 0.00724 0.00724 -0.65887 D21 1.45210 0.00001 0.00000 0.00670 0.00670 1.45880 D22 -2.79373 0.00001 0.00000 0.00645 0.00645 -2.78727 D23 0.00142 0.00000 0.00000 0.00011 0.00011 0.00154 D24 -3.13701 0.00000 0.00000 0.00008 0.00008 -3.13692 D25 3.14045 0.00000 0.00000 0.00026 0.00026 3.14071 D26 0.00202 0.00000 0.00000 0.00023 0.00023 0.00225 D27 0.00054 0.00000 0.00000 0.00012 0.00012 0.00066 D28 -3.13839 0.00000 0.00000 0.00007 0.00007 -3.13832 D29 3.13903 0.00000 0.00000 0.00015 0.00015 3.13918 D30 0.00010 0.00000 0.00000 0.00010 0.00010 0.00020 D31 0.00062 0.00000 0.00000 0.00008 0.00008 0.00070 D32 3.13944 0.00000 0.00000 0.00013 0.00013 3.13956 D33 -1.07202 0.00000 0.00000 -0.00083 -0.00083 -1.07284 D34 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Job cpu time: 0 days 7 hours 1 minutes 44.1 seconds. File lengths (MBytes): RWF= 407 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 3 01:43:44 2009.